Distinct objects for predicate drugbank:description sorted by frequency

ResourceCount
" experimental illicit "11
"A narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]"4
"An N-acyl derivative of neuraminic acid. N-acetylneuraminic acid occurs in many polysaccharides, glycoproteins, and glycolipids in animals and bacteria. (From Dorland, 28th ed, p1518)"4
"A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations. [PubChem]"3
"A phosphodiesterase inhibitor with antidepressant properties. [PubChem]"3
"A four-carbon sugar that is found in algae, fungi, and lichens. It is twice as sweet as sucrose and can be used as a coronary vasodilator. [PubChem]"2
"A key intermediate in carbohydrate metabolism. Serves as a precursor of glycogen, can be metabolized into UDPgalactose and UDPglucuronic acid which can then be incorporated into polysaccharides as galactose and glucuronic acid. Also serves as a precursor of sucrose lipopolysaccharides, and glycosphingolipids. [PubChem]"2
"A non-essential amino acid present abundantly throughout the body and is involved in many metabolic processes. It is synthesized from glutamic acid and ammonia. It is the principal carrier of nitrogen in the body and is an important energy source for many cells. [PubChem]"2
"A non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. [PubChem]"2
"A normal intermediate in the fermentation (oxidation, metabolism) of sugar. The concentrated form is used internally to prevent gastrointestinal fermentation. (From Stedman, 26th ed)"2
"A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. [PubChem]"2
"A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311)"2
"A reagent commonly used in biochemical studies as a protective agent to prevent the oxidation of SH (thiol) groups and for reducing disulphides to dithiols. [PubChem]"2
"A synthetic fluoroquinolone (fluoroquinolones) antibacterial agent that inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. [PubChem]"2
"Adenylic acid. Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. [PubChem]"2
"An alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used in the treatment of several disorders including asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists. [PubChem]"2
"An alpha-glucosidase inhibitor with antiviral action. Derivatives of deoxynojirimycin may have anti-HIV activity. [PubChem]"2
"An essential amino acid that is physiologically active in the L-form. [PubChem]"2
"An essential aromatic amino acid that is a precursor of melanin; dopamine; noradrenalin (norepinephrine), and thyroxine. [PubChem]"2
"An essential branched-chain amino acid important for hemoglobin formation. [PubChem]"2
"C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of estradiol to resemble testosterone but less one carbon at the 19 position. It is a schedule III drug in the U.S."2
"Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]"2
"Human Beta-glucocerebrosidase or Beta-D-glucosyl-N-acylsphingosine glucohydrolase E.C. 3.2.1.45. 497 residue protein with N-linked carbohydrates, MW=59.3 kD. Alglucerase is prepared by modification of the oligosaccharide chains of human Beta-glucocerebrosidase. The modification alters the sugar residues at the non-reducing ends of the oligosaccharide chains of the glycoprotein so that they are predominantly terminated with mannose residues"2
"The N-acetyl derivative of glucosamine. [PubChem]"2
"The major hormone derived from the thyroid gland. Thyroxine is synthesized via the iodination of tyrosines (monoiodotyrosine) and the coupling of iodotyrosines (diiodotyrosine) in the thyroglobulin. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form triiodothyronine which exerts a broad spectrum of stimulatory effects on cell metabolism. [PubChem]"2
" approved experimental Molnar, I., Wagner-Jauregg,T., Jahn, U. and Mixich, G.; US. Patent 3,349,088; October 24, 1967; assigned to Siegfried AG, Switzerland Molnar, I.,Wagner-Jauregg,T., Jahn, U. and Mixich, G.; US. Patent 3,482,024; December 2, 1969; assigned to Siegfried AG. This compound belongs to the aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Aminotriazines Organic Compounds Heterocyclic Compounds Triazines Aminotriazines Toluenes Pyrazolidinones Tertiary Amines Carboxylic Acid Hydrazides Guanidines Polyamines Carboxylic Acid Amides Hydrazines and Derivatives pyrazolidinone benzene pyrazolidine carboxamide group tertiary amine carboxylic acid hydrazide guanidine polyamine carboxylic acid derivative organonitrogen compound amine hydrazine derivative Azapropazone Rheumox logP 0.92 ALOGPS logS -2.7 ALOGPS Water Solubility 6.41e-01 g/l ALOGPS logP 2.08 ChemAxon IUPAC Name (4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione ChemAxon Traditional IUPAC Name (4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione ChemAxon Molecular Weight 298.3397 ChemAxon Monoisotopic Weight 298.14297584 ChemAxon SMILES [H][C@@]1(CC=C)C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C ChemAxon Molecular Formula C16H18N4O2 ChemAxon InChI InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1 ChemAxon InChIKey InChIKey=WOIIIUDZSOLAIW-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 56.22 ChemAxon Refractivity 85.69 ChemAxon Polarizability 31.94 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 0.52 ChemAxon pKa (strongest basic) 7.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon Melting Point 187 Molnar, I., Wagner-Jauregg,T., Jahn, U. and Mixich, G.; US. Patent 3,349,088; October 24, 1967; assigned to Siegfried AG, Switzerland Molnar, I.,Wagner-Jauregg,T., Jahn, U. and Mixich, G.; US. Patent 3,482,024; December 2, 1969; assigned to Siegfried AG. ChEBI 38010 PubChem Compound 46937068 PubChem Substance 99443873 PDB AZQ BE0000530 Serum albumin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serum albumin Involved in antioxidant activity Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloidal osmotic pressure of blood ALB 4q11-q13 Secreted protein None 6.21 69367.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:399 GenAtlas ALB GeneCards ALB GenBank Gene Database V00494 GenBank Protein Database 28590 UniProtKB P02768 UniProt Accession ALBU_HUMAN Serum albumin precursor >Serum albumin precursor MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPF EDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEP ERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLF FAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAV ARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLK ECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYAR RHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFE QLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVV LNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTL SEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLV AASQAALGL >1830 bp ATGAAGTGGGTAACCTTTATTTCCCTTCTTTTTCTCTTTAGCTCGGCTTATTCCAGGGGT GTGTTTCGTCGAGATGCACACAAGAGTGAGGTTGCTCATCGGTTTAAAGATTTGGGAGAA GAAAATTTCAAAGCCTTGGTGTTGATTGCCTTTGCTCAGTATCTTCAGCAGTGTCCATTT GAAGATCATGTAAAATTAGTGAATGAAGTAACTGAATTTGCAAAAACATGTGTTGCTGAT GAGTCAGCTGAAAATTGTGACAAATCACTTCATACCCTTTTTGGAGACAAATTATGCACA GTTGCAACTCTTCGTGAAACCTATGGTGAAATGGCTGACTGCTGTGCAAAACAAGAACCT GGGAGAAATGAATGCTTCTTGCAACACAAAGATGACAACCCAAACCTCCCCCGATTGGTG AGACCAGAGGTTGATGTGATGTGCACTGCTTTTCATGACAATGAAGAGACATTTTTGAAA AAATACTTATATGAAATTGCCAGAAGACATCCTTACTTTTATGCCCCGGAACTCCTTTTC TTTGCTAAAAGGTATAAAGCTGCTTTTACAGAATGTTGCCAAGCTGCTGATAAAGCTGCC TGCCTGTTGCCAAAGCTCGATGAACTTCGGGATGAAGGGAAGGCTTCGTCTGCCAAACAG AGACTCAAGTGTGCCAGTCTCCAAAAATTTGGAGAAAGAGCTTTCAAAGCATGGGCAGTA GCTCGCCTGAGCCAGAGATTTCCCAAAGCTGAGTTTGCAGAAGTTTCCAAGTTAGTGACA GATCTTACCAAAGTCCACACGGAATGCTGCCATGGAGATCTGCTTGAATGTGCTGATGAC AGGGCGGACCTTGCCAAGTATATCTGTGAAAATCAAGATTCGATCTCCAGTAAACTGAAG GAATGCTGTGAAAAACCTCTGTTGGAAAAATCCCACTGCATTGCCGAAGTGGAAAATGAT GAGATGCCTGCTGACTTGCCTTCATTAGCTGCTGATTTTGTTGAAAGTAAGGATGTTTGC AAAAACTATGCTGAGGCAAAGGATGTCTTCTTGGGCATGTTTTTGTATGAATATGCAAGA AGGCATCCTGATTACTCTGTCGTGCTGCTGCTGAGACTTGCCAAGACATATGAAACCACT CTAGAGAAGTGCTGTGCCGCTGCAGATCCTCATGAATGCTATGCCAAAGTGTTCGATGAA TTTAAACCTCTTGTGGAAGAGCCTCAGAATTTAATCAAACAAAATTGTGAGCTTTTTGAG CAGCTTGGAGAGTACAAATTCCAGAATGCGCTGTTAGTTCGTTACACCAAGAAAGTACCC GAAGTGTCAACTCCAACTCTTGTAGAGGTCTCAAGAAACCTAGGAAAAGTGGGCAGCAAA TGTTGTAAACATCCTGAAGCAAAAAGAATGCCCTGTGCAGAAGACTATCTATCCGTGGTC CTGAACCAGTTATGTGTGTTGCATGAGAAAACGCCAGTAAGTGACAGAGTCACCAAATGC TGCACAGAATCCTTGGTGAACAGGCGACCATGCTTTTCAGCTCTGGAAGTCGATGAAACA TACGTTCCCAAAGAGTTTAATGCTGAAACATTCACCTTCCATGCAGATATATGCACACTT TCTGAGAAGGAGAGACAAATCAAGAAACAAACTGCACTTGTTGAGCTCGTGAAACACAAG CCCAAGGCAACAAAAGAGCAACTGAAAGCTGTTATGGATGATTTCGCTGCTTTTGTAGAG AAGTGCTGCAAGGCTGACGATAAGGAGACCTGCTTTGCCGAGGAGGGTAAAAAACTTGTT GCTGCAAGTCAAGCTGCCTTAGGCTTATAA PF00273 Serum_albumin component extracellular space component extracellular region function carrier activity function transporter activity process physiological process process cellular physiological process process transport "1
" experimental "1
" experimental PDB 2BT "1
" experimental PDB 5FC "1
" experimental PDB CR7 "1
" experimental PDB CR8 "1
" experimental PDB CRK "1
" experimental PDB CRU "1
" experimental PDB CYR BE0003347 Arginine deiminase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) unknown Arginine deiminase Involved in hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines L-arginine + H(2)O = L-citrulline + NH(3) arcA Cytoplasm (Potential) None 5.5 46437.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X14694 UniProtKB P13981 UniProt Accession ARCA_PSEAE AD ADI Arginine dihydrolase EC 3.5.3.6 >Arginine deiminase MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVT KMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLA EYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPM YWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGM GERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKE IVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNN VVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY >1257 bp ATGAGCACGGAAAAAACCAAACTTGGCGTCCACTCCGAAGCCGGCAAACTGCGCAAAGTG ATGGTCTGCTCGCCCGGACTCGCCCACCAGCGCCTGACCCCGAGCAACTGCGACGAGTTG CTGTTCGACGACGTGATCTGGGTGAACCAGGCCAAGCGCGACCACTTCGACTTCGTCACC AAGATGCGCGAGCGCGGCATCGACGTCCTCGAGATGCACAATCTGCTGACCGAGACCATC CAGAACCCGGAAGCGCTGAAGTGGATCCTCGATCGCAAGATCACCGCCGACAGCGTCGGC CTGGGCCTGACCAGCGAGCTGCGCTCCTGGCTGGAGAGCCTGGAGCCGCGCAAGCTGGCC GAGTACCTGATCGGCGGCGTCGCCGCTGACGACCTGCCCGCCAGCGAAGGCGCCAACATC CTCAAGATGTACCGCGAGTACCTGGGCCATTCCAGCTTCCTGCTGCCGCCGTTGCCGAAC ACCCAGTTCACCCGCGACACCACTTGCTGGATCTACGGCGGCGTGACCCTGAACCCGATG TACTGGCCGGCGCGACGACAGGAAACCCTGCTGACCACCGCCATCTACAAGTTCCACCCC GAGTTCGCCAACGCCGAGTTCGAGATCTGGTACGGCGACCCGGACAAGGACCACGGCTCC TCGACCCTGGAAGGCGGCGACGTGATGCCGATCGGCAACGGCGTGGTCCTGATCGGCATG GGCGAGCGCTCCTCGCGCCAGGCCATCGGTCAGGTCGCCCAGTCGCTGTTCGCCAAGGGC GCCGCCGAGCGGGTGATCGTCGCCGGCCTGCCGAAGTCCCGCGCCGCGATGCACCTGGAC ACCGTGTTCAGCTTCTGCGACCGCGACCTGGTCACGGTCTTCCCGGAAGTGGTCAAGGAA ATCGTGCCCTTCAGCCTGCGCCCCGATCCGAGCAGCCCCTACGGCATGAACATCCGCCGC GAGGAGAAAACCTTCCTCGAAGTGGTCGCCGAATCCCTCGGCCTGAAGAAACTGCGCGTG GTCGAGACCGGCGGCAACAGCTTCGCCGCCGAGCGCGAGCAATGGGACGACGGTAACAAC GTGGTCTGCCTGGAGCCGGGCGTGGTGGTCGGCTACGACCGCAACACCTACACCAACACC CTGCTGCGCAAGGCCGGCGTCGAGGTCATCACCATCAGCGCCAGCGAACTGGGTCGCGGT CGCGGCGGCGGCCACTGCATGACCTGCCCGATCGTCCGCGACCCGATCGACTACTGA PF02274 Amidinotransf function arginine deiminase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process process metabolism "1
" experimental PDB CZ2 BE0001321 Arsenate reductase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenate reductase Inorganic ion transport and metabolism Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of arsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resistance arsC None 4.99 15831.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151859 UniProtKB P08692 UniProt Accession ARSC1_ECOLX Arsenical pump modifier EC 1.20.4.1 >Arsenate reductase MSNITIYHNPACGTSRNTLEMIRNSGTEPTIILYLENPPSRDELVKLIADMGISVRALLR KNVEPYEQLGLAEDKFTDDQLIDFMLQHPILINRPIVVTPLGTRLCRPSEVVLDILQDAQ KGAFTKEDGEKVVDEAGKRLK >426 bp ATGAGCAACATCACTATTTATCATAACCCAGCCTGCGGCACCTCGCGTAATACGCTGGAG ATGATCCGCAACAGCGGTACCGAGCCGACCATTATTCTTTACCTTGAAAACCCGCCTTCG AGGGATGAGCTGGTTAAACTTATTGCCGATATGGGTATTTCAGTACGAGCGCTGCTGCGT AAAAACGTTGAACCTTACGAGCAACTGGGTCTTGCAGAAGATAAATTTACTGACGATCAG CTCATCGACTTTATGTTGCAACACCCAATTCTGATTAACCGTCCGATCGTGGTTACGCCG CTGGGAACCAGACTGTGCCGTCCTTCTGAAGTGGTTCTGGATATCCTACAGGATGCGCAG AAAGGGGCTTTCACTAAGGAAGACGGTGAAAAAGTCGTTGATGAAGCAGGAAAACGGCTG AAATAA PF03960 ArsC function arsenate reductase activity function arsenate reductase (glutaredoxin) activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental PDB DYG "1
" experimental PDB EIT "1
" experimental PDB HMG BE0001856 3-hydroxy-3-methylglutaryl-coenzyme A reductase Pseudomonas mevalonii # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 3-hydroxy-3-methylglutaryl-coenzyme A reductase Lipid transport and metabolism P.mevalonii can use mevalonate as sole carbon source. With this enzyme mevalonate is deacetylated to HMG-CoA mvaA None 6.71 45591.0 Pseudomonas mevalonii GenBank Gene Database M24015 GenBank Protein Database 151259 UniProtKB P13702 UniProt Accession MVAA_PSEMV EC 1.1.1.88 HMG-CoA reductase >3-hydroxy-3-methylglutaryl-coenzyme A reductase MSLDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFEL PYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVG IQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVD VRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFS GEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGH YGSLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQALAEIAVAV GLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVDWVARQLVEYHDVRADRAVA LLKQKRGQ >1287 bp ATGAGCCTCGATTCCCGCCTGCCCGCTTTCCGTAACCTGTCCCCTGCCGCGCGCCTGGAC CACATCGGCCAGTTGCTCGGCCTGAGCCACGACGATGTCAGCCTGCTGGCCAACGCCGGT GCCCTGCCGATGGACATCGCCAACGGCATGATCGAAAACGTCATCGGCACCTTCGAGCTG CCCTATGCCGTGGCCAGCAACTTCCAGATCAATGGCCGTGATGTGCTGGTGCCGCTGGTG GTGGAAGAGCCCTCGATCGTCGCCGCTGCTTCGTACATGGCCAAGCTGGCCCGTGCCAAC GGCGGCTTCACCACCTCCAGCAGCGCCCCGCTGATGCATGCCCAGGTACAGATCGTCGGC ATACAGGACCCGCTCAATGCACGCCTGAGCCTGCTGCGCCGCAAAGACGAAATCATTGAA CTGGCCAACCGCAAGGACCAGTTGCTCAACAGCCTCGGCGGCGGCTGCCGCGACATCGAA GTGCACACCTTCGCCGATACCCCGCGTGGCCCGATGCTGGTGGCGCACCTGATCGTCGAT GTACGCGATGCCATGGGCGCCAACACCGTCAATACCATGGCCGAGGCCGTTGCGCCGCTG ATGGAAGCCATCACCGGGGGCCAGGTACGCCTGCGCATTCTGTCCAACCTGGCCGACCTG CGCCTGGCCAGGGCCCAGGTGCGGATTACTCCGCAGCAACTGGAAACGGCCGAATTCAGT GGCGAGGCAGTGATCGAAGGCATCCTCGACGCCTACGCCTTCGCTGCGGTCGACCCTTAC CGCGCGGCCACCCACAACAAGGGCATCATGAATGGCATCGACCCACTGATCGTCGCCACT GGCAACGACTGGCGTGCAGTGGAAGCCGGCGCCCATGCGTATGCCTGCCGCAGTGGTCAC TACGGCTCGCTGACCACCTGGGAAAAGGACAACAACGGCCATTTGGTCGGCACCCTGGAA ATGCCGATGCCCGTAGGCCTGGTCGGCGGCGCCACCAAAACCCATCCGCTGGCGCAACTG TCGCTGCGCATCCTCGGCGTGAAAACAGCCCAGGCGCTCGCTGAGATTGCCGTGGCCGTA GGCCTGGCGCAAAACCTCGGGGCCATGCGCGCCCTGGCCACCGAAGGCATCCAGCGCGGC CACATGGCCCTGCATGCGCGCAATATTGCCGTGGTGGCGGGCGCCCGAGGCGATGAGGTG GACTGGGTTGCCCGGCAGTTGGTGGAATACCACGACGTGCGCGCCGACCGCGCCGTAGCA CTGCTGAAACAAAAGCGCGGCCAATGA function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function hydroxymethylglutaryl-CoA reductase (NADPH) activity function hydroxymethylglutaryl-CoA reductase activity function catalytic activity function oxidoreductase activity process primary metabolism process lipid metabolism process physiological process process metabolism process biosynthesis BE0000574 3-hydroxy-3-methylglutaryl-coenzyme A reductase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 3-hydroxy-3-methylglutaryl-coenzyme A reductase Lipid transport and metabolism This transmembrane glycoprotein is involved in the control of cholesterol biosynthesis. It is the rate-limiting enzyme of sterol biosynthesis HMGCR 5q13.3-q14 Endoplasmic reticulum; endoplasmic reticulum membrane; multi-pass membrane protein. Peroxisome; pero 10-39 57-78 90-114 124-149 160-187 192-220 315-339 6.72 97477.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5006 GenAtlas HMGCR GeneCards HMGCR GenBank Gene Database M11058 GenBank Protein Database 306865 UniProtKB P04035 UniProt Accession HMDH_HUMAN EC 1.1.1.34 HMG-CoA reductase >3-hydroxy-3-methylglutaryl-coenzyme A reductase MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSS DIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTG LNEALPFFLLLIDLSRASTLAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIG VGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFAR VLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTADTSKVSLGLDENVSKR IEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQTETESTLSLKNPITSPVVT QKKVPDNCCRREPMLVRNNQKCDSVEEETGINRERKVEVIKPLVAETDTPNRATFVVGNS SLLDTSSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYK LETLMETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGV AGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRAC DSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMI SKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREV LKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITL MEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLAR IVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA >2667 bp ATGTTGTCAAGACTTTTTCGAATGCATGGCCTCTTTGTGGCCTCCCATCCCTGGGAAGTC ATAGTGGGGACAGTGACACTGACCATCTGCATGATGTCCATGAACATGTTTACTGGTAAC AATAAGATCTGTGGTTGGAATTATGAATGTCCAAAGTTTGAAGAGGATGTTTTGAGCAGT GACATTATAATTCTGACAATAACACGATGCATAGCCATCCTGTATATTTACTTCCAGTTC CAGAATTTACGTCAACTTGGATCAAAATATATTTTGGGTATTGCTGGCCTTTTCACAATT TTCTCAAGTTTTGTATTCAGTACAGTTGTCATTCACTTCTTAGACAAAGAATTGACAGGC TTGAATGAAGCTTTGCCCTTTTTCCTACTTTTGATTGACCTTTCCAGAGCAAGCACATTA GCAAAGTTTGCCCTCAGTTCCAACTCACAGGATGAAGTAAGGGAAAATATTGCTCGTGGA ATGGCAATTTTAGGTCCTACGTTTACCCTCGATGCTCTTGTTGAATGTCTTGTGATTGGA GTTGGTACCATGTCAGGGGTACGTCAGCTTGAAATTATGTGCTGCTTTGGCTGCATGTCA GTTCTTGCCAACTACTTCGTGTTCATGACTTTCTTCCCAGCTTGTGTGTCCTTGGTATTA GAGCTTTCTCGGGAAAGCCGCGAGGGTCGTCCAATTTGGCAGCTCAGCCATTTTGCCCGA GTTTTAGAAGAAGAAGAAAATAAGCCGAATCCTGTAACTCAGAGGGTCAAGATGATTATG TCTCTAGGCTTGGTTCTTGTTCATGCTCACAGTCGCTGGATAGCTGATCCTTCTCCTCAA AACAGTACAGCAGATACTTCTAAGGTTTCATTAGGACTGGATGAAAATGTGTCCAAGAGA ATTGAACCAAGTGTTTCCCTCTGGCAGTTTTATCTCTCTAAAATGATCAGCATGGATATT GAACAAGTTATTACCCTAAGTTTAGCTCTCCTTCTGGCTGTCAAGTACATCTTCTTTGAA CAAACAGAGACAGAATCTACACTCTCATTAAAAAACCCTATCACATCTCCTGTAGTGACA CAAAAGAAAGTCCCAGACAATTGTTGTAGACGTGAACCTATGCTGGTCAGAAATAACCAG AAATGTGATTCAGTAGAGGAAGAGACAGGGATAAACCGAGAAAGAAAAGTTGAGGTTATA AAACCCTTAGTGGCTGAAACAGATACCCCAAACAGAGCTACATTTGTGGTTGGTAACTCC TCCTTACTCGATACTTCATCAGTACTGGTGACACAGGAACCTGAAATTGAACTTCCCAGG GAACCTCGGCCTAATGAAGAATGTCTACAGATACTTGGGAATGCAGAGAAAGGTGCAAAA TTCCTTAGTGATGCTGAGATCATCCAGTTAGTCAATGCTAAGCATATCCCAGCCTACAAG TTGGAAACTCTGATGGAAACTCATGAGCGTGGTGTATCTATTCGCCGACAGTTACTTTCC AAGAAGCTTTCAGAACCTTCTTCTCTCCAGTACCTACCTTACAGGGATTATAATTACTCC TTGGTGATGGGAGCTTGTTGTGAGAATGTTATTGGATATATGCCCATCCCTGTTGGAGTG GCAGGACCCCTTTGCTTAGATGAAAAAGAATTTCAGGTTCCAATGGCAACAACAGAAGGT TGTCTTGTGGCCAGCACCAATAGAGGCTGCAGAGCAATAGGTCTTGGTGGAGGTGCCAGC AGCCGAGTCCTTGCAGATGGGATGACTCGTGGCCCAGTTGTGCGTCTTCCACGTGCTTGT GACTCTGCAGAAGTGAAAGCCTGGCTCGAAACATCTGAAGGGTTCGCAGTGATAAAGGAG GCATTTGACAGCACTAGCAGATTTGCACGTCTACAGAAACTTCATACAAGTATAGCTGGA CGCAACCTTTATATCCGTTTCCAGTCCAGGTCAGGGGATGCCATGGGGATGAACATGATT TCAAAGGGTACAGAGAAAGCACTTTCAAAACTTCACGAGTATTTCCCTGAAATGCAGATT CTAGCCGTTAGTGGTAACTATTGTACTGACAAGAAACCTGCTGCTATAAATTGGATAGAG GGAAGAGGAAAATCTGTTGTTTGTGAAGCTGTCATTCCAGCCAAGGTTGTCAGAGAAGTA TTAAAGACTACCACAGAGGCTATGATTGAGGTCAACATTAACAAGAATTTAGTGGGCTCT GCCATGGCTGGGAGCATAGGAGGCTACAACGCCCATGCAGCAAACATTGTCACCGCCATC TACATTGCCTGTGGACAGGATGCAGCACAGAATGTTGGTAGTTCAAACTGTATTACTTTA ATGGAAGCAAGTGGTCCCACAAATGAAGATTTATATATCAGCTGCACCATGCCATCTATA GAGATAGGAACGGTGGGTGGTGGGACCAACCTACTACCTCAGCAAGCCTGTTTGCAGATG CTAGGTGTTCAAGGAGCATGCAAAGATAATCCTGGGGAAAATGCCCGGCAGCTTGCCCGA ATTGTGTGTGGGACCGTAATGGCTGGGGAATTGTCACTTATGGCAGCATTGGCAGCAGGA CATCTTGTCAAAAGTCACATGATTCACAACAGGTCGAAGATCAATTTACAAGACCTCCAA GGAGCTTGCACCAAGAAGACAGCCTGA PF00368 HMG-CoA_red component intrinsic to membrane component integral to membrane component membrane component organelle membrane component endoplasmic reticulum membrane component cell function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function catalytic activity function oxidoreductase activity function hydroxymethylglutaryl-CoA reductase (NADPH) activity process physiological process process primary metabolism process lipid metabolism process metabolism process biosynthesis BE0002695 3-hydroxy-3-methylglutaryl CoA synthase Staphylococcus aureus (strain MW2) unknown 3-hydroxy-3-methylglutaryl CoA synthase Involved in hydroxymethylglutaryl-CoA synthase activity mvaS None 4.67 43206.0 Staphylococcus aureus (strain MW2) GenBank Gene Database BA000033 UniProtKB Q79ZY6 UniProt Accession Q79ZY6_STAAW >3-hydroxy-3-methylglutaryl CoA synthase MTIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQDIVSMGANAAK DIITDEDKKKIGMVIVATESAVDAAKAAAVQIHNLLGIQPFARCFEMKEACYAATPAIQL AKDYLATRPNEKVLVIATDTARYGLNSGGEPTQGAGAVAMVIAHNPSILALNEDAVAYTE DVYDFWRPTGHKYPLVDGALSKDAYIRSFQQSWNEYAKRQGKSLADFASLCFHVPFTKMG KKALESIIDNADETTQERLRSGYEDAVDYNRYVGNIYTGSLYLSLISLLENRDLQAGETI GLFSYGSGSVGEFYSATLVEGYKDHLDQAAHKALLNNRTEVSVDAYETFFKRFDDVEFDE EQDAVHEDRHIFYLSNIENNVREYHRPE >1167 bp ATGACAATAGGTATCGATAAAATAAACTTTTACGTTCCAAAGTACTATGTAGACATGGCT AAATTAGCAGAAGCACGCCAAGTAGATCCAAACAAATTTTTAATTGGTATTGGTCAAACT GAAATGGCTGTTAGTCCTGTAAACCAAGACATCGTTTCAATGGGCGCTAATGCTGCTAAG GACATTATAACAGACGAAGACAAAAAGAAAATTGGTATGGTAATTGTGGCAACTGAATCA GCAGTTGATGCTGCTAAAGCAGCCGCTGTTCAAATTCACAACTTATTAGGTATTCAACCT TTTGCACGTTGCTTTGAAATGAAAGAAGCTTGTTATGCTGCAACACCAGCAATTCAATTA GCTAAAGATTATTTAGCAACTAGACCGAATGAAAAAGTATTAGTTATTGCTACAGATACA GCACGTTATGGATTGAATTCAGGCGGCGAGCCAACACAAGGTGCTGGCGCAGTTGCGATG GTTATTGCACATAATCCAAGCATTTTGGCATTAAATGAAGATGCTGTTGCTTACACTGAA GACGTTTATGATTTCTGGCGTCCAACTGGACATAAATATCCATTAGTTGATGGTGCATTA TCTAAAGATGCTTATATCCGCTCATTCCAACAAAGCTGGAATGAATACGCAAAACGTCAA GGTAAGTCGCTAGCTGACTTCGCATCTCTATGCTTCCATGTTCCATTTACAAAAATGGGT AAAAAGGCATTAGAGTCAATCATTGATAACGCTGATGAAACAACTCAAGAGCGTTTACGT TCAGGATATGAAGATGCTGTAGATTATAACCGTTATGTCGGTAATATTTATACTGGATCA TTATATTTAAGCCTAATATCATTACTTGAAAATCGTGATTTACAAGCTGGTGAAACAATC GGTTTATTCAGTTATGGCTCAGGTTCAGTTGGTGAATTTTATAGTGCGACATTAGTTGAA GGCTACAAAGATCATTTAGATCAAGCTGCACATAAAGCATTATTAAATAACCGTACTGAA GTATCTGTTGATGCATATGAAACATTCTTCAAACGTTTTGATGACGTTGAATTTGACGAA GAACAAGATGCTGTTCATGAAGATCGTCATATTTTCTACTTATCAAATATTGAAAATAAC GTTCGCGAATATCACAGACCAGAGTAA PF08540 HMG_CoA_synt_C PF01154 HMG_CoA_synt_N function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring acyl groups, acyl groups converted into alkyl on transfer function hydroxymethylglutaryl-CoA synthase activity function catalytic activity process metabolism process cellular metabolism process cofactor metabolism process coenzyme metabolism process acetyl-CoA metabolism process physiological process "1
" experimental PDB LIF BE0000369 Vascular endothelial growth factor receptor 2 Human unknown Vascular endothelial growth factor receptor 2 Involved in protein kinase activity Receptor for VEGF or VEGFC. Has a tyrosine-protein kinase activity. The VEGF-kinase ligand/receptor signaling system plays a key role in vascular development and regulation of vascular permeability KDR 4q11-q12 Membrane; single-pass type I membrane protein 765-789 5.64 151528.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6307 GenAtlas KDR GeneCards KDR GenBank Gene Database AF035121 GenBank Protein Database 2655412 UniProtKB P35968 UniProt Accession VGFR2_HUMAN CD309 antigen EC 2.7.10.1 Kinase insert domain receptor Protein-tyrosine kinase receptor Flk-1 Vascular endothelial growth factor receptor 2 precursor VEGFR-2 >Vascular endothelial growth factor receptor 2 precursor MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLD WLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQD YRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWD SKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGE KLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRS DQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPP EIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVP PQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPY PCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGE RVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPT PVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLT VLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNR NLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWL LLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPL GRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVN LLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLK RRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLA SRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDR VYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTML DCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVS CMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDS GMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYS SEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV >4071 bp ATGCAGAGCAAGGTGCTGCTGGCCGTCGCCCTGTGGCTCTGCGTGGAGACCCGGGCCGCC TCTGTGGGTTTGCCTAGTGTTTCTCTTGATCTGCCCAGGCTCAGCATACAAAAAGACATA CTTACAATTAAGGCTAATACAACTCTTCAAATTACTTGCAGGGGACAGAGGGACTTGGAC TGGCTTTGGCCCAATAATCAGAGTGGCAGTGAGCAAAGGGTGGAGGTGACTGAGTGCAGC GATGGCCTCTTCTGTAAGACACTCACAATTCCAAAAGTGATCGGAAATGACACTGGAGCC TACAAGTGCTTCTACCGGGAAACTGACTTGGCCTCGGTCATTTATGTCTATGTTCAAGAT TACAGATCTCCATTTATTGCTTCTGTTAGTGACCAACATGGAGTCGTGTACATTACTGAG AACAAAAACAAAACTGTGGTGATTCCATGTCTCGGGTCCATTTCAAATCTCAACGTGTCA CTTTGTGCAAGATACCCAGAAAAGAGATTTGTTCCTGATGGTAACAGAATTTCCTGGGAC AGCAAGAAGGGCTTTACTATTCCCAGCTACATGATCAGCTATGCTGGCATGGTCTTCTGT GAAGCAAAAATTAATGATGAAAGTTACCAGTCTATTATGTACATAGTTGTCGTTGTAGGG TATAGGATTTATGATGTGGTTCTGAGTCCGTCTCATGGAATTGAACTATCTGTTGGAGAA AAGCTTGTCTTAAATTGTACAGCAAGAACTGAACTAAATGTGGGGATTGACTTCAACTGG GAATACCCTTCTTCGAAGCATCAGCATAAGAAACTTGTAAACCGAGACCTAAAAACCCAG TCTGGGAGTGAGATGAAGAAATTTTTGAGCACCTTAACTATAGATGGTGTAACCCGGAGT GACCAAGGATTGTACACCTGTGCAGCATCCAGTGGGCTGATGACCAAGAAGAACAGCACA TTTGTCAGGGTCCATGAAAAACCTTTTGTTGCTTTTGGAAGTGGCATGGAATCTCTGGTG GAAGCCACGGTGGGGGAGCGTGTCAGAATCCCTGCGAAGTACCTTGGTTACCCACCCCCA GAAATAAAATGGTATAAAAATGGAATACCCCTTGAGTCCAATCACACAATTAAAGCGGGG CATGTACTGACGATTATGGAAGTGAGTGAAAGAGACACAGGAAATTACACTGTCATCCTT ACCAATCCCATTTCAAAGGAGAAGCAGAGCCATGTGGTCTCTCTGGTTGTGTATGTCCCA CCCCAGATTGGTGAGAAATCTCTAATCTCTCCTGTGGATTCCTACCAGTACGGCACCACT CAAACGCTGACATGTACGGTCTATGCCATTCCTCCCCCGCATCACATCCACTGGTATTGG CAGTTGGAGGAAGAGTGCGCCAACGAGCCCAGCCAAGCTGTCTCAGTGACAAACCCATAC CCTTGTGAAGAATGGAGAAGTGTGGAGGACTTCCAGGGAGGAAATAAAATTGAAGTTAAT AAAAATCAATTTGCTCTAATTGAAGGAAAAAACAAAACTGTAAGTACCCTTGTTATCCAA GCGGCAAATGTGTCAGCTTTGTACAAATGTGAAGCGGTCAACAAAGTCGGGAGAGGAGAG AGGGTGATCTCCTTCCACGTGACCAGGGGTCCTGAAATTACTTTGCAACCTGACATGCAG CCCACTGAGCAGGAGAGCGTGTCTTTGTGGTGCACTGCAGACAGATCTACGTTTGAGAAC CTCACATGGTACAAGCTTGGCCCACAGCCTCTGCCAATCCATGTGGGAGAGTTGCCCACA CCTGTTTGCAAGAACTTGGATACTCTTTGGAAATTGAATGCCACCATGTTCTCTAATAGC ACAAATGACATTTTGATCATGGAGCTTAAGAATGCATCCTTGCAGGACCAAGGAGACTAT GTCTGCCTTGCTCAAGACAGGAAGACCAAGAAAAGACATTGCGTGGTCAGGCAGCTCACA GTCCTAGAGCGTGTGGCACCCACGATCACAGGAAACCTGGAGAATCAGACGACAAGTATT GGGGAAAGCATCGAAGTCTCATGCACGGCATCTGGGAATCCCCCTCCACAGATCATGTGG TTTAAAGATAATGAGACCCTTGTAGAAGACTCAGGCATTGTATTGAAGGATGGGAACCGG AACCTCACTATCCGCAGAGTGAGGAAGGAGGACGAAGGCCTCTACACCTGCCAGGCATGC AGTGTTCTTGGCTGTGCAAAAGTGGAGGCATTTTTCATAATAGAAGGTGCCCAGGAAAAG ACGAACTTGGAAATCATTATTCTAGTAGGCACGGCGGTGATTGCCATGTTCTTCTGGCTA CTTCTTGTCATCATCCTACGGACCGTTAAGCGGGCCAATGGAGGGGAACTGAAGACAGGC TACTTGTCCATCGTCATGGATCCAGATGAACTCCCATTGGATGAACATTGTGAACGACTG CCTTATGATGCCAGCAAATGGGAATTCCCCAGAGACCGGCTGAAGCTAGGTAAGCCTCTT GGCCGTGGTGCCTTTGGCCAAGTGATTGAAGCAGATGCCTTTGGAATTGACAAGACAGCA ACTTGCAGGACAGTAGCAGTCAAAATGTTGAAAGAAGGAGCAACACACAGTGAGCATCGA GCTCTCATGTCTGAACTCAAGATCCTCATTCATATTGGTCACCATCTCAATGTGGTCAAC CTTCTAGGTGCCTGTACCAAGCCAGGAGGGCCACTCATGGTGATTGTGGAATTCTGCAAA TTTGGAAACCTGTCCACTTACCTGAGGAGCAAGAGAAATGAATTTGTCCCCTACAAGACC AAAGGGGCACGATTCCGTCAAGGGAAAGACTACGTTGGAGCAATCCCTGTGGATCTGAAA CGGCGCTTGGACAGCATCACCAGTAGCCAGAGCTCAGCCAGCTCTGGATTTGTGGAGGAG AAGTCCCTCAGTGATGTAGAAGAAGAGGAAGCTCCTGAAGATCTGTATAAGGACTTCCTG ACCTTGGAGCATCTCATCTGTTACAGCTTCCAAGTGGCTAAGGGCATGGAGTTCTTGGCA TCGCGAAAGTGTATCCACAGGGACCTGGCGGCACGAAATATCCTCTTATCGGAGAAGAAC GTGGTTAAAATCTGTGACTTTGGCTTGGCCCGGGATATTTATAAAGATCCAGATTATGTC AGAAAAGGAGATGCTCGCCTCCCTTTGAAATGGATGGCCCCAGAAACAATTTTTGACAGA GTGTACACAATCCAGAGTGACGTCTGGTCTTTTGGTGTTTTGCTGTGGGAAATATTTTCC TTAGGTGCTTCTCCATATCCTGGGGTAAAGATTGATGAAGAATTTTGTAGGCGATTGAAA GAAGGAACTAGAATGAGGGCCCCTGATTATACTACACCAGAAATGTACCAGACCATGCTG GACTGCTGGCACGGGGAGCCCAGTCAGAGACCCACGTTTTCAGAGTTGGTGGAACATTTG GGAAATCTCTTGCAAGCTAATGCTCAGCAGGATGGCAAAGACTACATTGTTCTTCCGATA TCAGAGACTTTGAGCATGGAAGAGGATTCTGGACTCTCTCTGCCTACCTCACCTGTTTCC TGTATGGAGGAGGAGGAAGTATGTGACCCCAAATTCCATTATGACAACACAGCAGGAATC AGTCAGTATCTGCAGAACAGTAAGCGAAAGAGCCGGCCTGTGAGTGTAAAAACATTTGAA GATATCCCGTTAGAAGAACCAGAAGTAAAAGTAATCCCAGATGACAACCAGACGGACAGT GGTATGGTTCTTGCCTCAGAAGAGCTGAAAACTTTGGAAGACAGAACCAAATTATCTCCA TCTTTTGGTGGAATGGTGCCCAGCAAAAGCAGGGAGTCTGTGGCATCTGAAGGCTCAAAC CAGACAAGCGGCTACCAGTCCGGATATCACTCCGATGACACAGACACCACCGTGTACTCC AGTGAGGAAGCAGAACTTTTAAAGCTGATAGAGATTGGAGTGCAAACCGGTAGCACAGCC CAGATTCTCCAGCCTGACTCGGGGACCACACTGAGCTCTCCTCCTGTTTAA PF07714 Pkinase_Tyr PF07679 I-set PF07686 V-set component cell component membrane function protein-tyrosine kinase activity function nucleotide binding function ATP binding function purine nucleotide binding function transferase activity, transferring phosphorus-containing groups function adenyl nucleotide binding function kinase activity function binding function transferase activity function protein kinase activity function catalytic activity function vascular endothelial growth factor receptor activity function transmembrane receptor protein tyrosine kinase activity process enzyme linked receptor protein signaling pathway process biopolymer metabolism process signal transduction process transmembrane receptor protein tyrosine kinase signaling pathway process biopolymer modification process cell surface receptor linked signal transduction process protein modification process physiological process process protein amino acid phosphorylation process metabolism process cellular process process macromolecule metabolism process cell communication "1
" experimental PDB OSE "1
" experimental PDB P1P "1
" experimental PDB VDL "1
" experimental PDB VLL "1
" experimental logP -0.08 ALOGPS logS -3.1 ALOGPS Water Solubility 2.10e-01 g/l ALOGPS logP 0.88 ChemAxon IUPAC Name {amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Traditional IUPAC Name {amino[2-(2-oxo-1H-pyridin-3-yl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Molecular Weight 253.2593 ChemAxon Monoisotopic Weight 253.096359999 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC=CNC1=O ChemAxon Molecular Formula C13H11N5O ChemAxon Polar Surface Area (PSA) 106.49 ChemAxon Refractivity 82.66 ChemAxon Polarizability 26.65 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.29 ChemAxon pKa (strongest basic) 10.59 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5353308 PubChem Substance 46506935 PDB 120 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP -0.23 ALOGPS logS -1 ALOGPS Water Solubility 1.90e+01 g/l ALOGPS logP -0.93 ChemAxon IUPAC Name 8-amino-1,3-dimethylpurine-2,6-dione ChemAxon Traditional IUPAC Name 8-amino-1,3-dimethylpurine-2,6-dione ChemAxon Molecular Weight 194.1707 ChemAxon Monoisotopic Weight 194.067799525 ChemAxon SMILES CN1c2nc(N)nc2C(=O)N(C)C1=O ChemAxon Molecular Formula C7H8N5O2 ChemAxon Polar Surface Area (PSA) 95.8 ChemAxon Refractivity 57.41 ChemAxon Polarizability 18.26 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.57 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 95034 PubChem Substance 46507850 PDB 209 BE0001289 Dihydroneopterin aldolase Staphylococcus aureus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Dihydroneopterin aldolase Coenzyme transport and metabolism Catalyzes the conversion of 7,8-dihydroneopterin to 6- hydroxymethyl-7,8-dihydropterin folB None 5.64 13751.0 Staphylococcus aureus UniProtKB P56740 UniProt Accession FOLB_STAAU DHNA EC 4.1.2.25 >Dihydroneopterin aldolase MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEE VKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVREN K PF02152 FolB function lyase activity function carbon-carbon lyase activity function aldehyde-lyase activity function dihydroneopterin aldolase activity function catalytic activity process metabolism process cellular metabolism process aromatic compound metabolism process folic acid and derivative metabolism process physiological process "1
" experimental logP -0.3 ALOGPS logS -0.68 ALOGPS Water Solubility 3.68e+01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name 5-[(2R)-2-amino-3-oxopropyl]imidazol-1-ium ChemAxon Traditional IUPAC Name histidinol ChemAxon Molecular Weight 139.1552 ChemAxon Monoisotopic Weight 139.074561925 ChemAxon SMILES N[C@H](Cc1cnc[nH+]1)C=O ChemAxon Molecular Formula C6H9N3O ChemAxon Polar Surface Area (PSA) 70.12 ChemAxon Refractivity 36.82 ChemAxon Polarizability 13.77 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.61 ChemAxon pKa (strongest basic) 7.38 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936795 PubChem Substance 46505522 PDB HSO BE0001751 Histidinol dehydrogenase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidinol dehydrogenase Amino acid transport and metabolism Catalyzes the sequential NAD-dependent oxidations of L- histidinol to L-histidinaldehyde and then to L-histidine hisD None 4.81 46111.0 Escherichia coli (strain K12) GenBank Gene Database X13462 GenBank Protein Database 41709 UniProtKB P06988 UniProt Accession HISX_ECOLI EC 1.1.1.23 HDH >Histidinol dehydrogenase MSFNTIIDWNSCTAEQQRQLLMRPAISASESITRTVNDILDNVKARGDEALREYSAKFDK TTVTALKVSAEEIAAASERLSDELKQAMAVAVKNIETFHTAQKLPPVDVETQPGVRCQQV TRPVASVGLYIPGGSAPLFSTVLMLATPASIAGCKKVVLCSPPPIADEILYAAQLCGVQD VFNVGGAQAIAALAFGTESVPKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVL VIADSGATPDFVASDLLSQAEHGPDSQVILLTPAADMARRVAEAVERQLAELPRAETARQ ALNASRLIVTKDLAQCVEISNQYGPEHLIIQTRNARELVDSITSAGSVFLGDWSPESAGD YASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKEGFSALASTIETLAAAERLTAHK NAVTLRVNALKEQA >1305 bp ATGAGCTTTAACACAATCATTGACTGGAATAGCTGTACTGCGGTGCAACAACGCCAGCTG TTAATGCGCCCGGCGATTTCCGCCTCTGAAAGCATTACCCGCACTGTTAACGATATTCTC GATAACGTGAAAGCACGCGGCGATGAGGCCCTGCGGGAATACAGCGCGAAGTTTGATAAA ACCACGGTTACCGCGCTGAAGGTGTCTGCAGAGGAGATCGCCGCCGCCAGCGAACGCCTG AGCGACGAGCTAAAACAGGCGATGGCGGTGGCAGTAAAGAATATTGAAACCTTCCACACT GCGCAAAAACTGCCGCCGGTAGATGTAGAAACGCAGCCAGGCGTGCGTTGCCAGCAGGTC ACGCGTCCGGTAGCTTCAGTTGGGTTGTATATTCCTGGCGGCTCCGCCCCGCTCTTCTCA ACGGTATTAATGCTGGCGACTCCGGCGCGTATTGCGGGCTGTAAAAAAGTGGTGCTGTGC TCACCGCCGCCGATTGCCGATGAGATCCTTTATGCGGCGCAGCTGTGCGGTGTGCAGGAC GTGTTCAACGTCGGCGGCGCACAGGCCATTGCCGCACTGGCGTTTGGTACGGAATCCGTG CCAAAAGTGGACAAAATCTTCGGGCCGGGTAACGCCTTTGTCACCGAAGCGAAACGTCAG GTGAGCCAGCGTCTGGACGGTGCGGCGATCGATATGCCCGCAGGCCCGTCGGAAGTGCTG GTGATTGCTGACAGCGGCGCAACGCCGGATTTCGTGGCTTCTGATTTGCTCTCTCAGGCT GAACACGGCCCGGACTCACAGGTGATTTTACTGACGCCCGCTGCTGATATGGCGCGTCGC GTTGCCGAGGCCGTCGAACGCCAACTGGCGGAACTGCCGCGTGCCGAAACCGCCCGCCAG GCACTGAACGCCAGCCGCCTGATCGTGACTAAAGATTCAGCGCAGTGCGTGGAGATCTCT AATCAGTACGGCCCGGAGCACCTGATCATTCAGACCCGCAACGCCCGTGAACTGGTCGAT AGCATCACCAGCGCCGGTTCGGTATTTCTTGGTGACTGGTCACCGGAATCGGCAGGTGAT TACGCCTCCGGAACCAACCACGTTCTACCGACTTACGGTTACACCGCCACCTGTTCCAGC CTCGGGCTGGCAGATTTCCAGAAGCGTATGACCGTACAGGAACTGTCGAAAGAGGGGTTC TCCGCGGTGGCTTCAACCATAGAAACACTGGCCGCCGCCGAACGTCTGACCGCCCATAAA AATGCCGTTACCTTGCGCGTTAACGCCCTCAAGGAGCAAGCATGA PF00815 Histidinol_dh function coenzyme binding function catalytic activity function zinc ion binding function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function oxidoreductase activity function NAD binding function ion binding function cation binding function histidinol dehydrogenase activity function transition metal ion binding function binding function cofactor binding process metabolism process cellular metabolism process amino acid metabolism process histidine family amino acid metabolism process amino acid and derivative metabolism process histidine metabolism process histidine biosynthesis process physiological process BE0001795 Histidine--tRNA ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidine--tRNA ligase Translation, ribosomal structure and biogenesis ATP + L-histidine + tRNA(His) = AMP + diphosphate + L-histidyl-tRNA(His) hisS Cytoplasm None 5.72 47030.0 Escherichia coli (strain K12) GenBank Gene Database M11843 GenBank Protein Database 146372 UniProtKB P60906 UniProt Accession SYH_ECOLI EC 6.1.1.21 HisRS Histidine--tRNA ligase >Histidyl-tRNA synthetase MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVT DVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKG RYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDA LVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGL CKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRAT PAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKL MTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLR TLLG >1275 bp GTGGCAAAAAACATTCAAGCCATTCGCGGCATGAACGATTACCTGCCTGGCGAAACGGCC ATCTGGCAGCGCATTGAAGGCACACTGAAAAACGTGCTCGGCAGCTACGGTTACAGTGAA ATCCGCTTGCCGATTGTAGAGCAGACCCCGCTATTCAAACGTGCGATTGGTGAAGTCACC GACGTGGTTGAAAAAGAGATGTACACCTTTGAGGATCGCAATGGCGACAGCCTGACTCTG CGCCCTGAAGGGACGGCGGGCTGTGTACGCGCCGGCATCGAGCATGGTCTTCTGTACAAT CAGGAACAGCGTCTGTGGTATATCGGGCCGATGTTCCGTCACGAGCGTCCGCAGAAAGGG CGTTATCGTCAGTTCCATCAGTTGGGCTGCGAAGTTTTCGGTCTGCAAGGTCCGGATATC GACGCTGAACTGATTATGCTCACTGCCCGCTGGTGGCGCGCGCTGGGTATTTCCGAGCAC GTAACTCTTGAGCTGAACTCTATCGGTTCGCTGGAAGCACGCGCCAATTACCGCGATGCG CTGGTGGCATTCCTTGAGCAGCATAAAGAAAAGCTGGACGAAGACTGCAAACGCCGCATG TACACTAACCCGCTGCGCGTGCTGGATTCAAAAAATCCGGAAGTGCAGGCGCTTCTCAAC GACGCTCCGGCATTAGGTGACTATCTGGACGAGGAATCTCGTGAGCATTTTGCCGGTCTG TGCAAACTGCTGGAGAGCGCGGGGATCGCTTACACCGTAAACCAGCGTCTGGTGCGTGGT CTGGATTACTACAACCGTACCGTTTTCGAGTGGGTGACTAACAGTCTCGGCTCCCAGGGC ACCGTGTGTGCAGGCGGTCGTTATGACGGTCTTGTGGAACAACTGGGCGGTCGTGCAACA CCGGCTGTCGGTTTTGCTATGGGCCTCGAACGTCTTGTATTGTTAGTACAGGCCGTTAAT CCGGAATTTAAAGCCGATCCTGTTGTCGATATATACCTGGTGGCTTCAGGTGCTGATACA CAATCTGCGGCTATGGCATTAGCTGAGCGTCTGCGTGATGAATTACCGGGCGTGAAATTG ATGACCAACCACGGCGGCGGCAACTTTAAGAAACAGTTTGCCCGTGCTGATAAATGGGGT GCCCGCGTTGCTGTGGTGCTGGGTGAGTCTGAAGTGGCTAACGGCACAGCAGTAGTGAAG GATTTGCGCTCTGGTGAGCAAACGGCAGTTGCGCAGGATAGCGTAGCCGCGCATTTGCGC ACGTTACTGGGTTAA PF00587 tRNA-synt_2b PF03129 HGTP_anticodon component cell component intracellular component cytoplasm function catalytic activity function histidine-tRNA ligase activity function ligase activity function nucleotide binding function ligase activity, forming phosphoric ester bonds function purine nucleotide binding function RNA ligase activity function adenyl nucleotide binding function tRNA ligase activity function binding function ATP binding process macromolecule biosynthesis process metabolism process protein biosynthesis process histidyl-tRNA aminoacylation process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process macromolecule metabolism process RNA metabolism process tRNA metabolism process tRNA aminoacylation process physiological process process tRNA aminoacylation for protein translation "1
" experimental logP -0.3 ALOGPS logS -3.9 ALOGPS Water Solubility 6.10e-02 g/l ALOGPS logP -0.56 ChemAxon IUPAC Name {amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}dihydroxymethyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Traditional IUPAC Name {amino[2-({5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}dihydroxymethyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Molecular Weight 364.3613 ChemAxon Monoisotopic Weight 364.139621796 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C(O)(O)c1nc2ccc(cc2n1)C(N)=[NH2+] ChemAxon Molecular Formula C17H16N8O2 ChemAxon Polar Surface Area (PSA) 195.24 ChemAxon Refractivity 118.95 ChemAxon Polarizability 38.15 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 8.03 ChemAxon pKa (strongest basic) 11.09 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 2384 PubChem Substance 46509181 PDB BAH BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP -0.33 ALOGPS logS -1.6 ALOGPS Water Solubility 3.74e+00 g/l ALOGPS logP -0.63 ChemAxon IUPAC Name pyrrolo[3,2-d]pyrimidin-4-one ChemAxon Traditional IUPAC Name 9-deazahypoxanthine ChemAxon Molecular Weight 134.1155 ChemAxon Monoisotopic Weight 134.035436765 ChemAxon SMILES O=C1NC=Nc2ccnc12 ChemAxon Molecular Formula C6H4N3O ChemAxon Polar Surface Area (PSA) 58.64 ChemAxon Refractivity 32.67 ChemAxon Polarizability 12.06 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.15 ChemAxon pKa (strongest basic) -1.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446221 PubChem Substance 46505917 PDB 9HX BE0001576 Purine nucleoside phosphorylase Mycobacterium tuberculosis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Purine nucleoside phosphorylase Nucleotide transport and metabolism Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules punA None 5.75 27572.0 Mycobacterium tuberculosis GenBank Gene Database BX842582 GenBank Protein Database 2894216 UniProtKB P0A538 UniProt Accession PUNA_MYCTU EC 2.4.2.1 Inosine phosphorylase PNP >Purine nucleoside phosphorylase MADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGF VPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNA AGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVY AGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEP LSHAEVLAAGAASATRMGALLADVIARF >807 bp GTGGCTGACCCGCGCCCCGATCCCGACGAACTGGCCCGGCGGGCGGCGCAGGTCATCGCT GACCGCACCGGGATCGGCGAACATGACGTCGCGGTCGTGCTCGGGTCGGGATGGTTACCG GCCGTTGCGGCGTTGGGCTCCCCGACCACCGTGCTGCCGCAGGCCGAACTGCCCGGGTTT GTGCCGCCAACCGCAGCCGGGCATGCGGGCGAGCTACTGTCCGTGCCCATCGGTGCGCAC CGGGTGCTGGTGCTGGCCGGTCGCATCCACGCCTACGAGGGACACGACCTGCGCTACGTC GTGCATCCGGTTCGGGCGGCCCGTGCGGCAGGGGCGCAGATTATGGTGCTCACCAACGCC GCCGGTGGGCTGCGGGCGGACCTTCAGGTCGGCCAGCCGGTGCTGATCAGCGATCACCTG AACCTGACCGCACGTTCGCCACTGGTTGGCGGGGAGTTCGTCGACCTGACCGACGCCTAC TCACCGCGACTGCGGGAACTCGCCCGCCAATCCGACCCGCAGCTGGCCGAAGGCGTCTAC GCCGGCCTGCCGGGGCCGCACTACGAGACACCGGCGGAGATCCGGATGTTGCAGACACTG GGCGCCGACCTGGTCGGCATGTCCACGGTGCACGAGACCATCGCGGCCCGGGCGGCGGGC GCTGAGGTACTGGGCGTATCCCTGGTGACAAATCTGGCGGCCGGGATCACCGGCGAGCCG CTGAGCCACGCCGAGGTGCTCGCCGCCGGAGCCGCATCGGCGACTCGGATGGGCGCGCTG CTAGCCGACGTGATCGCCCGGTTCTAA PF00896 Mtap_PNP function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function purine-nucleoside phosphorylase activity process physiological process process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism "1
" experimental logP -0.36 ALOGPS logS -2.7 ALOGPS Water Solubility 8.33e-01 g/l ALOGPS logP 0.74 ChemAxon IUPAC Name [5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1H-1,3-benzodiazol-1-yl]zinc ChemAxon Traditional IUPAC Name [5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1,3-benzodiazol-1-yl]zinc ChemAxon Molecular Weight 413.771 ChemAxon Monoisotopic Weight 412.073853752 ChemAxon SMILES NC(N)C1=CC2=C(C=C1)N([Zn])C(=N2)C(=O)c1nc2ccc(cc2n1)C(N)N ChemAxon Molecular Formula C17H16N8OZn ChemAxon Polar Surface Area (PSA) 164.75 ChemAxon Refractivity 95.64 ChemAxon Polarizability 39.68 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest basic) 7.89 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936677 PubChem Substance 46507713 PDB BOZ BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP -0.38 ALOGPS logS -1.2 ALOGPS Water Solubility 2.04e+01 g/l ALOGPS logP -0.25 ChemAxon IUPAC Name (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzodiazol-2-yl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzodiazol-2-yl)oxane-3,4,5-triol ChemAxon Molecular Weight 293.2952 ChemAxon Monoisotopic Weight 293.113746664 ChemAxon SMILES Cc1ccc2nc(nc2c1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C14H17N2O5 ChemAxon Polar Surface Area (PSA) 115.93 ChemAxon Refractivity 71.83 ChemAxon Polarizability 30.47 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.45 ChemAxon pKa (strongest basic) 1.29 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936583 PubChem Substance 46508048 PDB IMK BE0000916 Glycogen phosphorylase, muscle form Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental logP -0.44 ALOGPS logS -1.5 ALOGPS Water Solubility 5.91e+00 g/l ALOGPS logP -0.98 ChemAxon IUPAC Name 2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemAxon Traditional IUPAC Name 7-deaza-7-cyano-guanine ChemAxon Molecular Weight 174.1396 ChemAxon Monoisotopic Weight 174.041584775 ChemAxon SMILES NC1=Nc2ncc(C#N)c2C(=O)N1 ChemAxon Molecular Formula C7H4N5O ChemAxon InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3,9,10,11,12,13) ChemAxon InChIKey InChIKey=KKKICLMOPRHGFJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 108.45 ChemAxon Refractivity 44.51 ChemAxon Polarizability 15.48 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.49 ChemAxon pKa (strongest basic) -1.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446357 PubChem Substance 46506593 PDB PQ0 BE0001405 Queuine tRNA-ribosyltransferase Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Queuine tRNA-ribosyltransferase Translation, ribosomal structure and biogenesis Exchanges the guanine residue with 7-aminomethyl-7- deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-aminomethyl group of 7-deazaguanine, resulting in the hypermodified nucleoside queuosine (Q) (7-(((4,5-cis- dihydroxy-2-cyclopenten-1-yl)amino)methyl)-7-deazaguanosine) tgt None 6.85 42843.0 Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) GenBank Gene Database L33777 GenBank Protein Database 498141 UniProtKB P28720 UniProt Accession TGT_ZYMMO EC 2.4.2.29 Guanine insertion enzyme tRNA-guanine transglycosylase >Queuine tRNA-ribosyltransferase MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEE GVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAK RSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEM FRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPI NIRNARFSEDLTPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQK IRDSISEGRFSQFAQDFRARYFARNS >1200 bp ATGAGCTTGGAAATGATGACGGCAGTCAAAGGAAGAAATGTGGTAGAAGCAACAGCGCAA GAGACCGATCGTCCGCGTTTTTCTTTTTCAATCGCGGCAAGGGAAGGAAAAGCCCGCACC GGCACTATCGAAATGAAGCGGGGCGTTATCCGAACCCCTGCCTTTATGCCGGTTGGCACG GCAGCTACCGTAAAGGCTTTAAAGCCGGAAACAGTTCGGGCAACTGGCGCTGATATTATC TTGGGGAATACCTATCATCTGATGCTTCGTCCGGGTGCCGAACGGATAGCTAAGCTGGGC GGATTACATTCTTTTATGGGGTGGGATCGGCCTATTTTGACGGATAGCGGCGGGTATCAG GTGATGAGCCTATCTTCTTTGACGAAGCAGAGCGAAGAGGGCGTTACCTTTAAAAGTCAC CTTGACGGTTCCCGCCATATGCTGTCGCCGGAACGTTCTATCGAAATCCAGCATTTACTA GGCAGTGATATCGTAATGGCCTTTGACGAATGCACGCCTTATCCAGCAACGCCTTCGCGC GCGGCCTCGTCAATGGAACGCTCGATGCGGTGGGCGAAAAGATCACGGGATGCCTTTGAT AGCCGAAAAGAACAGGCAGAAAATGCGGCTTTGTTCGGAATTCAACAAGGTTCTGTTTTT GAAAATCTGCGGCAACAATCGGCGGATGCTCTGGCTGAAATCGGCTTTGATGGCTATGCT GTTGGGGGATTGGCTGTGGGTGAAGGACAGGATGAAATGTTCCGTGTCCTTGATTTTTCT GTGCCGATGCTGCCCGATGACAAACCTCATTATCTTATGGGCGTTGGTAAGCCTGATGAT ATCGTTGGAGCGGTTGAACGCGGCATTGATATGTTCGATTGCGTCTTGCCGACACGTTCC GGTCGGAATGGGCAAGCCTTTACATGGGATGGGCCTATCAATATCAGAAATGCCCGTTTT TCAGAAGATTTGAAGCCGTTGGATAGTGAATGTCATTGTGCCGTTTGCCAGAAATGGAGC CGCGCCTATATCCATCATTTAATTCGGGCGGGTGAGATCTTGGGGGCTATGCTGATGACA GAGCATAATATCGCCTTTTATCAACAGCTTATGCAAAAAATACGGGACTCTATTTCGGAG GGGCGTTTTTCGCAATTTGCTCAGGATTTCAGAGCGCGCTATTTCGCACGGAATAGCTAG PF01702 TGT function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function queuine tRNA-ribosyltransferase activity function catalytic activity process queuosine biosynthesis process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process RNA metabolism process tRNA metabolism process physiological process process tRNA modification "1
" experimental logP -0.55 ALOGPS logS -3.1 ALOGPS Water Solubility 3.16e-01 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name 2-{2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid ChemAxon Traditional IUPAC Name {2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxyimidazol-1-yl}acetic acid ChemAxon Molecular Weight 361.3476 ChemAxon Monoisotopic Weight 361.131208289 ChemAxon SMILES C[C@@H](O)[C@@H](N)C1=NC(Cc2cnc3cccc(F)c23)=C(O)N1CC(O)=O ChemAxon Molecular Formula C17H18FN4O4 ChemAxon Polar Surface Area (PSA) 134.49 ChemAxon Refractivity 88.59 ChemAxon Polarizability 34.95 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.98 ChemAxon pKa (strongest basic) 7.61 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936186 PubChem Substance 46507810 PDB 4F3 "1
" experimental logP -0.64 ALOGPS logS -1.3 ALOGPS Water Solubility 1.18e+01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (3R,8aS)-3-(imidazol-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Traditional IUPAC Name (3R,8aS)-3-(imidazol-4-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Molecular Weight 233.2465 ChemAxon Monoisotopic Weight 233.10385068 ChemAxon SMILES O=C1N[C@H](Cc2cncn2)C(=O)N2CCC[C@@H]12 ChemAxon Molecular Formula C11H13N4O2 ChemAxon Polar Surface Area (PSA) 75.19 ChemAxon Refractivity 58.65 ChemAxon Polarizability 22.57 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.44 ChemAxon pKa (strongest basic) 2.77 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 360579 PubChem Substance 46506361 PDB CHQ BE0001584 Chitinase B Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chitinase B Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Random hydrolysis of N-acetyl-beta-D- glucosaminide 1,4-beta-linkages in chitin and chitodextrins chiB Cytoplasmic None 6.32 55465.0 Serratia marcescens GenBank Gene Database X15208 GenBank Protein Database 47228 UniProtKB P11797 UniProt Accession CHIB_SERMA Chitinase B precursor EC 3.2.1.14 >Chitinase B precursor MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAAR TKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQ LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFY NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS GGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWN DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG YITSAPGSDSAWLKVGRLA >1500 bp ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCGACCAACCAAATCAATAAT TACACCGAGACCGATACGTCTGTCGTGCCGTTCCCGGTTTCCAACATCACGCCGGCCAAA GCCAAACAGCTGACGCACATTAACTTCTCGTTCCTGGATATCAACAGCAACCTGGAATGC GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTTTAACCGCG CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC AACGATCTGGGCGTGTCGCACGCCAACTACGTCAACGCGGTGAAAACCCCGGCGGCGCGC ACCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGCGTGGAC ATCGACTGGGAGTATCCGCAGGCGGCGGAAGTGGACGGTTTCATCGCCGCGCTGCAGGAG ATCCGCACCTTGCTGAACCAGCAAACCATCGCGGACGGCCGCCAGGCGTTGCCGTATCAG TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG CAAATCGTCGCGCCACTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG GAGAAGATCACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC AACGCACTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAGCACCTGATGATGGAAGGCGTG CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTACGGCCGCGCCTTCAAGGGCGTCAGC GGCGGCAACGGCGGCCAGTACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAAC GCCGATTACTGGCTGGTGGGCTGCGACGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC TCCTATCGCCAGCTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC GATAAGACCAAAACCCCGTATCTGTATCATGCGCAGAACGGGCTGTTTGTCACCTATGAC GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTA ATGTTCTGGCATTTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC TATTTCAACGCCGCAGACTACGACGACAGCCAGCTGGATATGGGCACCGGCCTGCGATAT ACCGGCGTCGGCCCCGGCAACCTGCCGATCATGACCGCGCCGGCCTATGTGCCGGGCACC ACTTACGCCCAGGGCGCGCTGGTGTCCTACCAAGGCTACGTCTGGCAGACCAAGTGGGGT TATATCACCTCGGCGCCCGGCTCAGACAGCGCCTGGCTGAAGGTGGGCCGCCTGGCGTAA PF00704 Glyco_hydro_18 PF02839 CBM_5_12 component extracellular region function catalytic activity function carbohydrate binding function chitinase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function binding process physiological process process amino sugar metabolism process metabolism process glucosamine metabolism process macromolecule metabolism process N-acetylglucosamine metabolism process carbohydrate metabolism process chitin metabolism process chitin catabolism process nitrogen compound metabolism process amine metabolism "1
" experimental logP -0.97 ALOGPS logS -1.7 ALOGPS Water Solubility 6.09e+00 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2S,3R,4R,5S)-2-(hydroxymethyl)-5-[7-(methylamino)pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol ChemAxon Traditional IUPAC Name N7-methyl-formycin A ChemAxon Molecular Weight 280.26 ChemAxon Monoisotopic Weight 280.104578961 ChemAxon SMILES CNc1ncnc2c(nnc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O ChemAxon Molecular Formula C11H14N5O4 ChemAxon InChI InChI=1S/C11H14N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,12,14)/t4-,8-,9+,10-/m0/s1 ChemAxon InChIKey InChIKey=BWIUYFGURMAWQD-CPXCQARFSA-N ChemAxon Polar Surface Area (PSA) 133.51 ChemAxon Refractivity 69.01 ChemAxon Polarizability 27.03 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.58 ChemAxon pKa (strongest basic) 0.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936295 PubChem Substance 46508364 PDB FM1 BE0002011 Purine nucleoside phosphorylase DeoD-type Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Purine nucleoside phosphorylase DeoD-type Nucleotide transport and metabolism Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules deoD None 5.35 25950.0 Escherichia coli (strain K12) GenBank Gene Database M60917 GenBank Protein Database 147309 UniProtKB P0ABP8 UniProt Accession DEOD_ECOLI EC 2.4.2.1 Inosine phosphorylase PNP >Purine nucleoside phosphorylase deoD-type MATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISV MGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIR FKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVE MEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDKE >720 bp ATGGCTACCCCACACATTAATGCAGAAATGGGCGATTTCGCTGACGTAGTTTTGATGCCA GGCGACCCGCTGCGTGCGAAGTATATTGCTGAAACTTTCCTTGAAGATGCCCGTGAAGTG AACAACGTTCGCGGTATGCTGGGCTTCACCGGTACTTACAAAGGCCGCAAAATTTCCGTA ATGGGTCACGGTATGGGTATCCCGTCCTGCTCCATCTACACCAAAGAACTGATCACCGAT TTCGGCGTGAAGAAAATTATCCGCGTGGGTTCCTGTGGCGCAGTTCTGCCGCACGTAAAA CTGCGCGACGTCGTTATCGGTATGGGTGCCTGCACCGATTCCAAAGTTAACCGCATCCGT TTTAAAGACCATGACTTTGCCGCTATCGCTGACTTCGACATGGTGCGTAACGCAGTAGAT GCAGCTAAAGCACTGGGTATTGATGCTCGCGTGGGTAACCTGTTCTCCGCTGACCTGTTC TACTCTCCGGACGGCGAAATGTTCGACGTGATGGAAAAATACGGCATTCTCGGCGTGGAA ATGGAAGCGGCTGGTATCTACGGCGTCGCTGCAGAATTTGGCGCGAAAGCCCTGACCATC TGCACCGTATCTGACCACATCCGCACTCACGAGCAGACCACTGCCGCTGAGCGTCAGACT ACCTTCAACGACATGATCAAAATCGCACTGGAATCCGTTCTGCTGGGCGATAAAGAGTAA PF01048 PNP_UDP_1 function transferase activity, transferring pentosyl groups function purine-nucleoside phosphorylase activity function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process physiological process process metabolism process cellular metabolism "1
" experimental logP -0.99 ALOGPS logS -1.6 ALOGPS Water Solubility 4.97e+00 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2R)-2-amino-3-[1-(1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal ChemAxon Traditional IUPAC Name tetrazolyl histidine ChemAxon Molecular Weight 206.1847 ChemAxon Monoisotopic Weight 206.079032913 ChemAxon SMILES N[C@H](CC1=CN(C=N1)c1nnnn1)C=O ChemAxon Molecular Formula C7H8N7O ChemAxon Polar Surface Area (PSA) 112.47 ChemAxon Refractivity 65.58 ChemAxon Polarizability 19.05 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.95 ChemAxon pKa (strongest basic) 7.45 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936416 PubChem Substance 46505135 PDB NZH BE0004467 Myoglobin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Myoglobin MB Human UniProtKB P02144 UniProt Accession MYG_HUMAN "1
" experimental logP -1.3 ALOGPS logS -2.5 ALOGPS Water Solubility 1.57e+00 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name (R)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R)-2-azaniumyl-3-(imidazol-4-yl)propanoyl]oxy}phosphonate) ChemAxon Traditional IUPAC Name (R)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-aminio-3-(imidazol-4-yl)propanoyl]oxyphosphonate) ChemAxon Molecular Weight 483.3526 ChemAxon Monoisotopic Weight 483.114171168 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@]([O-])(=O)OC(=O)[C@H]([NH3+])Cc2cncn2)[C@H](O)[C@H]1O ChemAxon Molecular Formula C16H20N8O8P ChemAxon Polar Surface Area (PSA) 248.39 ChemAxon Refractivity 117.61 ChemAxon Polarizability 42.76 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 0.76 ChemAxon pKa (strongest basic) 6.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936920 PubChem Substance 46508578 PDB HAM BE0001795 Histidine--tRNA ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidine--tRNA ligase Translation, ribosomal structure and biogenesis ATP + L-histidine + tRNA(His) = AMP + diphosphate + L-histidyl-tRNA(His) hisS Cytoplasm None 5.72 47030.0 Escherichia coli (strain K12) GenBank Gene Database M11843 GenBank Protein Database 146372 UniProtKB P60906 UniProt Accession SYH_ECOLI EC 6.1.1.21 HisRS Histidine--tRNA ligase >Histidyl-tRNA synthetase MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVT DVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKG RYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDA LVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGL CKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRAT PAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKL MTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLR TLLG >1275 bp GTGGCAAAAAACATTCAAGCCATTCGCGGCATGAACGATTACCTGCCTGGCGAAACGGCC ATCTGGCAGCGCATTGAAGGCACACTGAAAAACGTGCTCGGCAGCTACGGTTACAGTGAA ATCCGCTTGCCGATTGTAGAGCAGACCCCGCTATTCAAACGTGCGATTGGTGAAGTCACC GACGTGGTTGAAAAAGAGATGTACACCTTTGAGGATCGCAATGGCGACAGCCTGACTCTG CGCCCTGAAGGGACGGCGGGCTGTGTACGCGCCGGCATCGAGCATGGTCTTCTGTACAAT CAGGAACAGCGTCTGTGGTATATCGGGCCGATGTTCCGTCACGAGCGTCCGCAGAAAGGG CGTTATCGTCAGTTCCATCAGTTGGGCTGCGAAGTTTTCGGTCTGCAAGGTCCGGATATC GACGCTGAACTGATTATGCTCACTGCCCGCTGGTGGCGCGCGCTGGGTATTTCCGAGCAC GTAACTCTTGAGCTGAACTCTATCGGTTCGCTGGAAGCACGCGCCAATTACCGCGATGCG CTGGTGGCATTCCTTGAGCAGCATAAAGAAAAGCTGGACGAAGACTGCAAACGCCGCATG TACACTAACCCGCTGCGCGTGCTGGATTCAAAAAATCCGGAAGTGCAGGCGCTTCTCAAC GACGCTCCGGCATTAGGTGACTATCTGGACGAGGAATCTCGTGAGCATTTTGCCGGTCTG TGCAAACTGCTGGAGAGCGCGGGGATCGCTTACACCGTAAACCAGCGTCTGGTGCGTGGT CTGGATTACTACAACCGTACCGTTTTCGAGTGGGTGACTAACAGTCTCGGCTCCCAGGGC ACCGTGTGTGCAGGCGGTCGTTATGACGGTCTTGTGGAACAACTGGGCGGTCGTGCAACA CCGGCTGTCGGTTTTGCTATGGGCCTCGAACGTCTTGTATTGTTAGTACAGGCCGTTAAT CCGGAATTTAAAGCCGATCCTGTTGTCGATATATACCTGGTGGCTTCAGGTGCTGATACA CAATCTGCGGCTATGGCATTAGCTGAGCGTCTGCGTGATGAATTACCGGGCGTGAAATTG ATGACCAACCACGGCGGCGGCAACTTTAAGAAACAGTTTGCCCGTGCTGATAAATGGGGT GCCCGCGTTGCTGTGGTGCTGGGTGAGTCTGAAGTGGCTAACGGCACAGCAGTAGTGAAG GATTTGCGCTCTGGTGAGCAAACGGCAGTTGCGCAGGATAGCGTAGCCGCGCATTTGCGC ACGTTACTGGGTTAA PF00587 tRNA-synt_2b PF03129 HGTP_anticodon component cell component intracellular component cytoplasm function catalytic activity function histidine-tRNA ligase activity function ligase activity function nucleotide binding function ligase activity, forming phosphoric ester bonds function purine nucleotide binding function RNA ligase activity function adenyl nucleotide binding function tRNA ligase activity function binding function ATP binding process macromolecule biosynthesis process metabolism process protein biosynthesis process histidyl-tRNA aminoacylation process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process macromolecule metabolism process RNA metabolism process tRNA metabolism process tRNA aminoacylation process physiological process process tRNA aminoacylation for protein translation BE0001860 Histidine--tRNA ligase Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidine--tRNA ligase Translation, ribosomal structure and biogenesis ATP + L-histidine + tRNA(His) = AMP + diphosphate + L-histidyl-tRNA(His) hisS Cytoplasm None 6.35 47042.0 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GenBank Gene Database AP008226 GenBank Protein Database 55772094 UniProtKB P56194 UniProt Accession SYH_THET8 EC 6.1.1.21 HisRS Histidine--tRNA ligase >Histidyl-tRNA synthetase MTARAVRGTKDLFGKELRMHQRIVATARKVLEAAGALELVTPIFEETQVFEKGVGAATDI VRKEMFTFQDRGGRSLTLRPEGTAAMVRAYLEHGMKVWPQPVRLWMAGPMFRAERPQKGR YRQFHQVNYEALGSENPILDAEAVVLLYECLKELGLRRLKVKLSSVGDPEDRARYNAYLR EVLSPHREALSEDSKERLELNPMRILDSKSERDQALLKELGVRPMLDFLGEEARAHLKEV ERHLERLSVPYELEPALVRGLDYYVRTAFEVHHEEIGAQSALGGGGRYDGLSELLGGPRV PGVGFAFGVERVALALEAEGFGLPEEKGPDLYLIPLTEEAVAEAFYLAEALRPRLRAEYA LAPRKPAKGLEEALKRGAAFAGFLGEDELRAGEVTLKRLATGEQVRLSREEVPGYLLQAL G >1266 bp TCACCCGAGGGCCTGGAGGAGGTAGCCCGGAACCTCCTCCCGGCTTAAGCGCACCTGCTC CCCGGTGGCGAGCCTCTTCAGGGTCACCTCCCCCGCCCGGAGCTCGTCCTCGCCCAGGAA GCCCGCGAAGGCCGCCCCCCGCTTCAGGGCCTCCTCCAGGCCCTTGGCCGGCTTCCTGGG GGCGAGGGCGTACTCGGCCCGGAGGCGGGGCCTCAGGGCCTCGGCCAGGTAGAAGGCCTC CGCCACCGCCTCCTCCGTGAGGGGGATGAGGTAGAGGTCGGGGCCCTTCTCCTCGGGGAG GCCGAAGCCCTCGGCCTCGAGGGCCAGGGCCACCCGCTCCACCCCGAAGGCGAACCCCAC CCCGGGGACCCTGGGCCCGCCCAAAAGCTCGGAAAGCCCGTCGTACCGCCCCCCGCCCCC CAGGGCGGACTGGGCCCCGATCTCCTCGTGGTGCACCTCAAAGGCGGTGCGCACGTAGTA GTCCAGCCCCCGCACCAAGGCGGGCTCCAGCTCGTAGGGGACGGAAAGCCTTTCCAGGTG GCGCTCCACCTCTTTGAGGTGGGCCCTCGCCTCCTCCCCCAGGAAGTCCAGCATGGGCCT CACCCCGAGCTCCTTGAGGAGGGCCTGGTCCCGCTCGCTCTTGGAGTCCAGGATGCGCAT GGGGTTGAGCTCCAAGCGCTCCTTGGAGTCCTCGGAGAGGGCCTCCCGGTGGGGGGAGAG GACCTCCCGCAGGTAGGCGTTGTAGCGCGCCCGGTCCTCGGGGTCCCCCACGGAGGAGAG CTTGACCTTGAGGCGCCTTAGGCCGAGCTCCTTCAGGCACTCGTAGAGGAGGACCACGGC CTCGGCGTCCAGGATGGGGTTTTCCGAGCCCAAGGCCTCGTAGTTCACCTGGTGGAACTG GCGGTACCGCCCCTTTTGGGGCCGTTCTGCCCGGAACATGGGCCCCGCCATCCAGAGCCT CACGGGCTGGGGCCAGACCTTCATCCCGTGCTCCAGGTAGGCCCGGACCATGGCGGCCGT GCCCTCGGGGCGCAGGGTGAGGGAGCGCCCGCCCCGGTCCTGGAAGGTGAACATCTCCTT GCGCACGATGTCCGTGGCCGCCCCCACGCCCTTCTCAAAGACCTGGGTTTCCTCAAAGAT GGGGGTGACGAGCTCCAGGGCCCCCGCCGCCTCCAAGACCTTGCGGGCGGTGGCCACGAT GCGCTGGTGCATCCTGAGCTCCTTGCCGAAAAGGTCCTTGGTGCCCCGCACGGCCCGAGC GGTCAT PF00587 tRNA-synt_2b PF03129 HGTP_anticodon component cell component intracellular component cytoplasm function ligase activity function nucleotide binding function ligase activity, forming phosphoric ester bonds function purine nucleotide binding function RNA ligase activity function adenyl nucleotide binding function tRNA ligase activity function binding function ATP binding function catalytic activity function histidine-tRNA ligase activity process macromolecule metabolism process RNA metabolism process tRNA metabolism process tRNA aminoacylation process physiological process process tRNA aminoacylation for protein translation process macromolecule biosynthesis process metabolism process protein biosynthesis process histidyl-tRNA aminoacylation process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism "1
" experimental logP -1.4 ALOGPS logS -1.7 ALOGPS Water Solubility 4.17e+00 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (2S)-2-amino-3-(4-aminoindol-3-yl)propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(4-aminoindol-3-yl)propanoic acid ChemAxon Molecular Weight 218.2319 ChemAxon Monoisotopic Weight 218.092951643 ChemAxon SMILES N[C@@H](Cc1cnc2cccc(N)c12)C(O)=O ChemAxon Molecular Formula C11H12N3O2 ChemAxon Polar Surface Area (PSA) 102.23 ChemAxon Refractivity 59.4 ChemAxon Polarizability 22.11 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.2 ChemAxon pKa (strongest basic) 9.33 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753790 PubChem Substance 46508383 PDB 4IN "1
" experimental logP -1.5 ALOGPS logS -1.7 ALOGPS Water Solubility 4.50e+00 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2S)-2-amino-3-(2-hydroxyindol-3-yl)propanoic acid ChemAxon Traditional IUPAC Name 2-hydroxy-tryptophan ChemAxon Molecular Weight 219.2166 ChemAxon Monoisotopic Weight 219.076967228 ChemAxon SMILES N[C@@H](Cc1c(O)nc2ccccc12)C(O)=O ChemAxon Molecular Formula C11H11N2O3 ChemAxon Polar Surface Area (PSA) 96.44 ChemAxon Refractivity 56.99 ChemAxon Polarizability 21.78 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.03 ChemAxon pKa (strongest basic) 11.93 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754204 PubChem Substance 46508982 PDB TRO BE0001870 Quinohemoprotein ethanol dehydrogenase type-1 Comamonas testosteroni # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Quinohemoprotein ethanol dehydrogenase type-1 Carbohydrate transport and metabolism Catalyzes the dye-linked oxidation of primary alcohols to the corresponding aldehydes and the (subsequent) oxidation of the aldehydes to carboxylic acids qheDH Periplasm (Potential) None 9.21 76823.0 Comamonas testosteroni GenBank Gene Database X81880 GenBank Protein Database 663196 UniProtKB Q46444 UniProt Accession QHED_COMTE EC 1.1.99.- QH-EDH1 Quinohaemoprotein ethanol dehydrogenase type I Quinohaemoprotein ethanol dehydrogenase type-1 precursor >Quinohaemoprotein ethanol dehydrogenase type-1 precursor MERLIDNSHGWPGRMVWLLAACLGSAAAFAQTGPAAQAAAAVQRVDGDFIRANAARTPDW PTIGVDYAETRYSRLDQINAANVKDLGLAWSYNLESTRGVEATPVVVDGIMYVSASWSVV HAIDTRTGNRIWTYDPQIDRSTGFKGCCDVVNRGVALWKGKVYVGAWDGRLIALDAATGK EVWHQNTFEGQKGSLTITGAPRVFKGKVIIGKRGAEYGVRGYITAYDAETGERKWRWFSV PGDPSKPFEDESMKRAARTWDPSGKWWEAGGGGTMWDSMTFDAELNTMYVGTGNGSPWSH KVRSPKGGDNLYLASIVALDPDTGKYKWHYQETPGDNWDYTSTQPMILADIKIAGKPRKV ILHAPKNGFFFVLDRTNGKFISAKNFVPVNWASGYDKHGKPIGIAAARDGSKPQDAVPGP YGAHNWHPMSFNPQTGLVYLPAQNVPVNLMDDKKWEFNQAGPGKPQSGTGWNTAKFFNAE PPKSKPFGRLLAWDPVAQKAAWSVEHVSPWNGGTLTTAGNVVFQGTADGRLVAYHAATGE KLWEAPTGTGVVAAPSTYMVDGRQYVSVAVGWGGVYGLAARATERQGPGTVYTFVVAGKA RMPEFVAQRTGQLLQGVKYDPAKVEAGTMLYVANCVFCHGVPGVDRGGNIPNLGYMDASY IENLPNFVFKGPAMVRGMPDFTGKLSGDDVESLKAFIQGTADAIRPKP >2127 bp ATGGAACGGCTGATCGACAACTCTCATGGATGGCCGGGCCGCATGGTCTGGCTGCTGGCC GCCTGCCTGGGCAGCGCAGCGGCTTTCGCGCAAACCGGCCCTGCAGCGCAGGCTGCTGCT GCCGTGCAGCGCGTCGACGGCGATTTCATCCGCGCCAATGCCGCCAGGACGCCTGACTGG CCCACCATCGGCGTGGACTATGCCGAGACCCGCTACAGCCGCCTCGATCAGATCAATGCC GCCAACGTCAAGGACCTGGGCCTGGCATGGTCGTACAACCTCGAGTCCACGCGCGGCGTG GAGGCCACGCCTGTCGTGGTGGACGGCATCATGTATGTCAGCGCCTCATGGAGCGTGGTG CATGCCATCGACACCCGTACCGGCAACAGGATCTGGACCTATGACCCGCAGATCGACCGC AGCACCGGCTTCAAGGGGTGCTGCGACGTCGTCAACCGCGGCGTGGCGCTGTGGAAGGGC AAGGTCTATGTGGGGGCGTGGGATGGCCGCCTGATCGCGCTGGATGCCGCCACCGGCAAG GAGGTCTGGCACCAAAATACCTTCGAGGGGCAGAAGGGGTCGCTCACCATCACCGGCGCC CCGCGCGTGTTCAAGGGCAAGGTCATCATCGGCAAACGCGGCGCCGAATATGGCGTGCGC GGCTATATCACTGCCTATGACGCCGAGACCGGGGAGCGGAAATGGCGCTGGTTCAGCGTA CCCGGCGATCCCTCCAAACCCTTCGAGGACGAGTCCATGAAGCGCGCCGCCAGGACCTGG GACCCCAGCGGCAAATGGTGGGAGGCCGGCGGCGGCGGCACCATGTGGGACAGCATGACC TTCGATGCCGAACTCAACACCATGTACGTGGGCACGGGCAATGGATCGCCCTGGTCGCAC AAGGTGCGCAGCCCCAAGGGCGGCGACAACCTGTACCTGGCCTCCATCGTGGCCCTGGAT CCCGACACCGGCAAATACAAGTGGCACTATCAGGAAACACCGGGCGACAACTGGGACTAC ACCTCCACCCAGCCCATGATCCTGGCCGACATCAAGATCGCCGGCAAGCCGCGCAAGGTC ATACTGCATGCGCCCAAGAACGGCTTCTTCTTCGTGCTCGACCGCACCAATGGAAAGTTC ATCTCGGCCAAGAACTTCGTGCCCGTGAACTGGGCCAGCGGCTACGACAAGCACGGCAAG CCCATCGGCATTGCCGCAGCGCGCGACGGCAGCAAGCCCCAGGACGCGGTGCCGGGCCCC TATGGCGCGCACAACTGGCACCCCATGTCCTTCAACCCCCAGACGGGCCTGGTGTATCTG CCTGCGCAGAACGTGCCCGTCAACCTGATGGACGACAAGAAATGGGAGTTCAACCAGGCC GGACCGGGCAAGCCCCAGTCGGGCACCGGCTGGAACACGGCCAAGTTCTTCAATGCCGAG CCGCCCAAGAGCAAGCCCTTTGGTCGTCTGCTGGCCTGGGACCCCGTTGCGCAAAAGGCC GCCTGGAGCGTGGAGCATGTCTCGCCCTGGAACGGCGGCACGCTGACCACGGCGGGCAAT GTGGTGTTCCAGGGAACGGCTGATGGCCGCCTCGTGGCCTATCACGCGGCCACGGGCGAG AAACTGTGGGAAGCGCCCACGGGCACCGGTGTGGTGGCCGCGCCCAGCACCTATATGGTG GACGGCAGGCAGTATGTCTCGGTGGCCGTGGGCTGGGGCGGTGTCTACGGTCTGGCTGCG CGCGCCACCGAGCGCCAGGGCCCGGGCACGGTCTATACCTTCGTCGTGGCCGGCAAGGCC AGGATGCCGGAGTTCGTGGCCCAGCGCACCGGCCAGTTGCTGCAGGGCGTGAAATACGAC CCCGCCAAGGTCGAGGCCGGCACCATGCTGTATGTGGCCAACTGCGTTTTCTGTCACGGC GTGCCTGGCGTGGACCGTGGCGGAAACATTCCCAATCTGGGTTACATGGACGCGAGCTAT ATCGAGAACCTGCCAAACTTTGTCTTCAAGGGCCCGGCCATGGTGCGCGGCATGCCGGAC TTCACGGGCAAGTTGTCGGGCGATGACGTGGAGTCCCTCAAGGCCTTCATCCAGGGCACG GCGGACGCCATCCGGCCCAAGCCCTGA PF01011 PQQ component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function tetrapyrrole binding function heme binding function binding process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport "1
" experimental logP -1.7 ALOGPS logS -0.89 ALOGPS Water Solubility 2.85e+01 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name [(2R)-2-amino-3-(imidazol-4-yl)propoxy]phosphonic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-(imidazol-4-yl)propoxyphosphonic acid ChemAxon Molecular Weight 220.143 ChemAxon Monoisotopic Weight 220.048717367 ChemAxon SMILES N[C@@H](COP(O)(O)=O)Cc1cncn1 ChemAxon Molecular Formula C6H11N3O4P ChemAxon Polar Surface Area (PSA) 118.56 ChemAxon Refractivity 47.87 ChemAxon Polarizability 18.97 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.54 ChemAxon pKa (strongest basic) 9.59 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 16996 PubChem Compound 6326760 PubChem Substance 46508216 PDB HSA BE0001396 Histidinol-phosphate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidinol-phosphate aminotransferase Amino acid transport and metabolism L-histidinol phosphate + 2-oxoglutarate = 3- (imidazol-4-yl)-2-oxopropyl phosphate + L-glutamate hisC None 4.72 39361.0 Escherichia coli (strain K12) GenBank Gene Database X03416 GenBank Protein Database 41695 UniProtKB P06986 UniProt Accession HIS8_ECOLI EC 2.6.1.9 HPAT HspAT Imidazole acetol- phosphate transaminase >Histidinol-phosphate aminotransferase MSTVTITDLARENVRNLTPYQSARRLGGNGDVWLNANEYPTAVEFQLTQQTLNRYPECQP KAVIENYAQYAGVKPEQVLVSRGADEGIELLIRAFCEPGKDAILYCPPTYGMYSVSAETI GVECRTVPTLDNWQLDLQGISDKLDGVKVVYVCSPNNPTGQLINPQDFRTLLELTRGKAI VVADEAYIEFCPQASLAGWLAEYPHLAILRTLSKAFALAGLRCGFTLANEEVINLLMKVI APYPLSTPVADIAAQALSPQGIVAMRERVAQIIAEREYLIAALKEIPCVEQVFDSETNYI LARFKASSAVFKSLWDQGIILRDQNKQPSLSGCLRITVGTREESQRVIDALRAEQV >1071 bp ATGAGCACCGTGACTATTACCGATTTAGCGCGTGAAAACGTCCGCAACCTGACGCCGTAT CAGTCGGCGCGTCGTCTGGGCGGTAACGGCGATGTCTGGCTGAACGCCAACGAATACCCC ACTGCCGTGGAGTTTCAGCTTACTCAGCAAACGCTCAACCGCTACCCGGAATGCCAGCCG AAAGCGGTGATTGAAAATTACGCGCAATATGCAGGCGTAAAACCGGAGCAGGTGCTGGTC AGCCGTGGCGCGGACGAAGGTATTGAACTGCTGATTCGCGCTTTTTGCGAACCGGGTAAA GACGCCATCCTCTACTGCCCGCCAACGTACGGCATGTACAGCGTCAGCGCCGAAACGATT GGCGTCGAGTGTCGCACAGTGCCGACGCCGGACAACTGGCAACTGGACTTACAGGGCATT TCCGACAAGCTGGACGGCGTAAAAGCGGTTTATGTTTGCAGCCCCAATAACCCGACCGGG CAACTGATCAATCCGCAGGATTTTCGCACCCTGCTGGAGTTAACCCGCGGTAAGGCGATT GTGGTTGCCGATGAAGCCTATATCGAGTTTTGCCCGCAGGCATCGCTGGCTGGCTGGCTG GCGGAATATCCGCACCTGGCTATTTTACGCACACTGTCGAAAGCTTTTGCTCTGGCGGGG CTTCGTTGCGGATTTACGCTGGCAAACGAAGAAGTCATCAACCTGCTGATGAAAGTGATC GCCCCCTACCCGCTCTCGACGCCGGTTGCCGACATTGCGGCCCAGGCGTTAAGCCCACAG GGAATCGTCGCCATGCGCGAACGGGTAGCGCAAATTATTGCAGAACGCGAATACCTGATT GCCGCACTGAAAGAGATCCCCTGCGTAGAGCAGGTTTTCGACTCTGAAACCAACTACATT CTGGCGCGCTTTAAAGCCTCCAGTGCGGTGTTTAAATCTTTGTGGGATCAGGGCATTATC TTACGTGATCAGAATAAACAACCCTCTTTAAGCGGCTGCCTGCGAATTACCGTCGGAACC CGTGAAGAAAGCCAGCGCGTCATTGACGCCTTACGTGCGGAGCAAGTTTGA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity function histidinol-phosphate transaminase activity process biosynthesis process histidine family amino acid metabolism process histidine metabolism process physiological process process histidine biosynthesis process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism BE0001481 Histidinol-phosphate aminotransferase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidinol-phosphate aminotransferase Amino acid transport and metabolism L-histidinol phosphate + 2-oxoglutarate = 3- (imidazol-4-yl)-2-oxopropyl phosphate + L-glutamate hisC None 5.15 39298.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 GenBank Protein Database 4981580 UniProtKB Q9X0D0 UniProt Accession HIS8_THEMA EC 2.6.1.9 Imidazole acetol- phosphate transaminase >Histidinol-phosphate aminotransferase MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEE LIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKF LEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFH GESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMF AKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHL RTKNVAVRSFREGVRITIGKREENDMILRELEVFK >1008 bp TCATTTGAACACCTCCAGTTCTCTCAGAATCATATCGTTCTCTTCGCGTTTTCCGATAGT GATTCTAACACCTTCCCTGAAACTGCGAACAGCGACGTTCTTCGTCCGGAGGTGTTCGAG AAGTCTTTCTTTTTCTTCCTTCTCCATGAATACGAACACGAAGTTTCCTCTGGAGTCGGT GATTCGGTATCCCATTTCCCTGAGAGCACTCTTCATCCTCTCGCGTTCTTCCACGATGAA CTTCGTTCTTTCTTCAAAGATCTCTCTGTGATCGAGAGCTACCTTTGCGAACATCTGGGA GACGTAGCTCACGTTGAAAGGAAGTCTCACCCTGTTGTAAGCGTCAATGAACTTCTCCGA GGCCACAACGTATCCGACACGTTGCGCTGCCAGGGAAAACGCTTTCGAGAAAGTCCTGAT CACAGCGAGATTTTCGTATTTCTTCAGAAAATCCACATAACTTTCTCCGTGGAATTCGTA GTAGGCTTCGTCCAGCGCGACGAAGGCACCCGTTTTCAGGATTCTTTCTATTTCCTCTCT TTCGAAGACATGGCCCGTTGGATTGTTCGGGTTCGGAATGAAAACAACGTCTCCTTCTCC CACGTTCACCTCAGGTATCCTCAGATCTTTCGTGAGCGGCACTTCCAGGAATTTCGCTCC AACTGCCTTCGCAAAGATCCTGTAGCAGCTGTAGGTCGGGGGAAAGAAAACGGAACGGTC GAACATGAGCATCATCACGTAGATGATCTCATCCGCTCCGTTTCCCACAGAGACGTTGTT TTTCGAAAGAAAATCGGTGTCGAGGTATGAGAGTATCTTTTCTATTAATTCTTCATCGGG GGAGTCGTAGTAGATCCTCAGGGCGTCGCTGTTCAATCGTCGAAACACTTCATCCACGAG GTCCTCTGGAAAGGGAAACGGATTTTCATTCAGCGCAAGGTAGGTTTTGTCTCTCTTTTC GGTTTCGTACGGATACGCCCTCTTTGCAATCAAATCGAGAGGATTCAC PF00155 Aminotran_1_2 function histidinol-phosphate transaminase activity function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process histidine biosynthesis process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process histidine family amino acid metabolism process histidine metabolism process physiological process "1
" experimental logP -1.8 ALOGPS logS -1.1 ALOGPS Water Solubility 2.12e+01 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name (2S)-2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid ChemAxon Molecular Weight 256.14 ChemAxon Monoisotopic Weight 256.98292437 ChemAxon SMILES N[C@@H](Cc1cnc2cc[se]c12)C(O)=O ChemAxon Molecular Formula C9H9N2O2Se ChemAxon InChI InChI=1S/C9H9N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6H,3,10H2,(H,12,13)/t6-/m0/s1 ChemAxon InChIKey InChIKey=APGIJMQOIHJFMC-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 76.21 ChemAxon Refractivity 58.94 ChemAxon Polarizability 19.9 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.39 ChemAxon pKa (strongest basic) 9.28 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15480320 PubChem Substance 46508230 PDB 32S "1
" experimental logP -1.8 ALOGPS logS -1.1 ALOGPS Water Solubility 2.13e+01 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name (2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid ChemAxon Molecular Weight 256.14 ChemAxon Monoisotopic Weight 256.98292437 ChemAxon SMILES N[C@@H](Cc1cnc2[se]ccc12)C(O)=O ChemAxon Molecular Formula C9H9N2O2Se ChemAxon InChI InChI=1S/C9H9N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7H,3,10H2,(H,12,13)/t7-/m0/s1 ChemAxon InChIKey InChIKey=OZPCKKMUHGHNDE-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 76.21 ChemAxon Refractivity 59.27 ChemAxon Polarizability 19.94 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 0.57 ChemAxon pKa (strongest basic) 9.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15480321 PubChem Substance 46509111 PDB 23S "1
" experimental logP -1.9 ALOGPS logS -1.4 ALOGPS Water Solubility 1.01e+01 g/l ALOGPS logP -3.5 ChemAxon IUPAC Name 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one ChemAxon Traditional IUPAC Name formycin B ChemAxon Molecular Weight 267.2181 ChemAxon Monoisotopic Weight 267.072944482 ChemAxon SMILES OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1nnc2c1N=CNC2=O ChemAxon Molecular Formula C10H11N4O5 ChemAxon Polar Surface Area (PSA) 141.45 ChemAxon Refractivity 59.25 ChemAxon Polarizability 24.18 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 6.74 ChemAxon pKa (strongest basic) -1.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 42654 PubChem Compound 46936919 PubChem Substance 46505632 PDB FMB BE0002488 Hypoxanthine-guanine phosphoribosyltransferase Trypanosoma cruzi unknown Hypoxanthine-guanine phosphoribosyltransferase Involved in hypoxanthine phosphoribosyltransferase activity GMP + diphosphate = guanine + 5-phospho-alpha- D-ribose 1-diphosphate HGPRTase Cytoplasm (By similarity) None 7.61 25530.0 Trypanosoma cruzi GenBank Gene Database L07486 UniProtKB Q27796 UniProt Accession Q27796_TRYCR EC 2.4.2.8 >Hypoxanthine-guanine phosphoribosyltransferase, putative MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTAD LCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTL NYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELR DIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY >666 bp ATGCCACGGGAGTACGAGTTTGCAGAGAAGATTCTTTTCACAGAAGAGGAGATCCGCACC CGCATTATGGAGGTTGCCAAGCGCATTGCGGATGACTACAAGGGAAAGGGTCTGCGCCCT TATGTCAACCCTCTTGTGCTCATATCTGTGCTGAAGGGAAGCTTTATGTTTACTGCTGAC TTGTGCCGTGCACTGAGTGATTTCAACGTGCCGGTGCGAATGGAGTTCATTTGCGTCTCA TCATATGGCGAAGGAGTCACGAGCTCCGGTCAGGTGCGCATGTTGCTTGACACGCGTCAC AGCATTGAGGGGCACCATGTGTTGATTGTGGAGGACATTGTTGACACCGCCCTTACGCTG AATTACTTGTACCACATGTATTTTACACGCAGGCCAGCGAGCTTAAAAACAGTTGTGTTG CTTGACAAGCGTGAGGGGCGACGCGTGCCCTTTTCTGCGGACTACGTTGTGGCGAATATA CCCAACGCCTTTGTGATTGGCTACGGTCTTGATTACGACGACACCTACCGTGAGTTACGC GATATTGTTGTTCTTCGTCCGGAGGTGTATGCGGAGAGGGAGGCGGCGCGGCAGAAGAAG CAGCGGGCCATTGGTAGCGCTGACACCGACAGAGACGCCAAGAGGGAGTTTCATAGCAAG TACTGA PF00156 Pribosyltran component cell component intracellular component cytoplasm function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function hypoxanthine phosphoribosyltransferase activity function catalytic activity function transferase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process nucleoside metabolism process metabolism process purine salvage process cellular metabolism process purine ribonucleoside salvage BE0002011 Purine nucleoside phosphorylase DeoD-type Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Purine nucleoside phosphorylase DeoD-type Nucleotide transport and metabolism Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules deoD None 5.35 25950.0 Escherichia coli (strain K12) GenBank Gene Database M60917 GenBank Protein Database 147309 UniProtKB P0ABP8 UniProt Accession DEOD_ECOLI EC 2.4.2.1 Inosine phosphorylase PNP >Purine nucleoside phosphorylase deoD-type MATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISV MGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIR FKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVE MEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDKE >720 bp ATGGCTACCCCACACATTAATGCAGAAATGGGCGATTTCGCTGACGTAGTTTTGATGCCA GGCGACCCGCTGCGTGCGAAGTATATTGCTGAAACTTTCCTTGAAGATGCCCGTGAAGTG AACAACGTTCGCGGTATGCTGGGCTTCACCGGTACTTACAAAGGCCGCAAAATTTCCGTA ATGGGTCACGGTATGGGTATCCCGTCCTGCTCCATCTACACCAAAGAACTGATCACCGAT TTCGGCGTGAAGAAAATTATCCGCGTGGGTTCCTGTGGCGCAGTTCTGCCGCACGTAAAA CTGCGCGACGTCGTTATCGGTATGGGTGCCTGCACCGATTCCAAAGTTAACCGCATCCGT TTTAAAGACCATGACTTTGCCGCTATCGCTGACTTCGACATGGTGCGTAACGCAGTAGAT GCAGCTAAAGCACTGGGTATTGATGCTCGCGTGGGTAACCTGTTCTCCGCTGACCTGTTC TACTCTCCGGACGGCGAAATGTTCGACGTGATGGAAAAATACGGCATTCTCGGCGTGGAA ATGGAAGCGGCTGGTATCTACGGCGTCGCTGCAGAATTTGGCGCGAAAGCCCTGACCATC TGCACCGTATCTGACCACATCCGCACTCACGAGCAGACCACTGCCGCTGAGCGTCAGACT ACCTTCAACGACATGATCAAAATCGCACTGGAATCCGTTCTGCTGGGCGATAAAGAGTAA PF01048 PNP_UDP_1 function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function purine-nucleoside phosphorylase activity function catalytic activity function transferase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process physiological process process metabolism process cellular metabolism "1
" experimental logP -1.9 ALOGPS logS -1.8 ALOGPS Water Solubility 4.76e+00 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2R)-2-[(1S)-1-amino-2-hydroxyethyl]-1-(2-hydroxyethyl)-4-(imidazol-4-ylmethyl)-2,5-dihydro-1H-imidazol-5-one ChemAxon Traditional IUPAC Name (2R)-2-[(1S)-1-amino-2-hydroxyethyl]-3-(2-hydroxyethyl)-5-(imidazol-4-ylmethyl)-2H-imidazol-4-one ChemAxon Molecular Weight 266.2764 ChemAxon Monoisotopic Weight 266.125314403 ChemAxon SMILES N[C@H](CO)[C@@H]1N=C(Cc2cncn2)C(=O)N1CCO ChemAxon Molecular Formula C11H16N5O3 ChemAxon Polar Surface Area (PSA) 124.93 ChemAxon Refractivity 66.2 ChemAxon Polarizability 26.19 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.78 ChemAxon pKa (strongest basic) 8.11 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936363 PubChem Substance 46504606 PDB IIC "1
" experimental logP -2.1 ALOGPS logS -1.6 ALOGPS Water Solubility 5.20e+00 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (2S)-2-amino-3-{pyrrolo[2,3-b]pyridin-3-yl}propanoic acid ChemAxon Traditional IUPAC Name nz2-tryptophan ChemAxon Molecular Weight 204.2053 ChemAxon Monoisotopic Weight 204.077301579 ChemAxon SMILES N[C@@H](Cc1cnc2ncccc12)C(O)=O ChemAxon Molecular Formula C10H10N3O2 ChemAxon Polar Surface Area (PSA) 89.1 ChemAxon Refractivity 54.11 ChemAxon Polarizability 20.09 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.07 ChemAxon pKa (strongest basic) 9.29 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 7000165 PubChem Substance 46508068 PDB TRN BE0001993 Lysozyme Enterobacteria phage lambda # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Lysozyme Involved in lysozyme activity Essential for lysis of bacterial cell wall, by showing cell wall hydrolyzing activity. Acts as a transglycosylase. Cleaves glycosidic bonds between the C1 of N-acetyl muramic acids (NAM) and C4 of N-acetyl glucosamines (NAG) of the peptidoglycan of the bacterial walls R Cytoplasmic None 9.66 17825.0 Enterobacteria phage lambda GenBank Gene Database J02459 GenBank Protein Database 215163 UniProtKB P03706 UniProt Accession LYS_LAMBD EC 3.2.1.17 Endolysin Lysis protein Muramidase >Lysozyme MVEINNQRKAFLDMLAWSEGTDNGRQKTRNHGYDVIVGGELFTDYSDHPRKLVTLNPKLK STGAGRYQLLSRWWDAYRKQLGLKDFSPKSQDAVALQQIKERGALPMIDRGDIRQAIDRC SNIWASLPGAGYGQFEHKADSLIAKFKEAGGTVREIDV >477 bp ATGGTAGAAATCAATAATCAACGTAAGGCGTTCCTCGATATGCTGGCGTGGTCGGAGGGA ACTGATAACGGACGTCAGAAAACCAGAAATCATGGTTATGACGTCATTGTAGGCGGAGAG CTATTTACTGATTACTCCGATCACCCTCGCAAACTTGTCACGCTAAACCCAAAACTCAAA TCAACAGGCGCCGGACGCTACCAGCTTCTTTCCCGTTGGTGGGATGCCTACCGCAAGCAG CTTGGCCTGAAAGACTTCTCTCCGAAAAGTCAGGACGCTGTGGCATTGCAGCAGATTAAG GAGCGTGGCGCTTTACCTATGATTGATCGTGGTGATATCCGTCAGGCAATCGACCGTTGC AGCAATATCTGGGCTTCACTGCCGGGCGCTGGTTATGGTCAGTTCGAGCATAAGGCTGAC AGCCTGATTGCAAAATTCAAAGAAGCGGGCGGAACGGTCAGAGAGATTGATGTATGA PF00959 Phage_lysozyme function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function lysozyme activity function catalytic activity process cellular catabolism process metabolism process cell wall catabolism process peptidoglycan catabolism process macromolecule metabolism process carbohydrate metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process catabolism "1
" experimental logP -2.9 ALOGPS logS -1.6 ALOGPS Water Solubility 4.33e+00 g/l ALOGPS logP -5.3 ChemAxon IUPAC Name 6-amino-1-methylpurin-1-ium ChemAxon Traditional IUPAC Name 6-amino-1-methylpurine ChemAxon Molecular Weight 149.1533 ChemAxon Monoisotopic Weight 149.070145249 ChemAxon SMILES C[n+]1cnc2ncnc2c1N ChemAxon Molecular Formula C6H7N5 ChemAxon Polar Surface Area (PSA) 68.57 ChemAxon Refractivity 41.81 ChemAxon Polarizability 14.43 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.96 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444453 PubChem Substance 46506240 PDB M1A BE0001402 Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase VACV # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase Involved in mRNA (nucleoside-2'-O-)-methyltransferase activity Methylates the ribose 2' OH group of the first transcribed nucleotide, thereby producing a 2'-o-methylpurine cap. Also act as a regulatory subunit of polymerase that creates the 3' poly(A) tail of mRNA's; the regulatory subunit binds to poly(A) but has no catalytic activity PAPS None 9.94 38888.0 VACV GenBank Gene Database X01978 GenBank Protein Database 61396 UniProtKB P07617 UniProt Accession MCE_VACCW EC 2.1.1.57 PAP-S Poly(A) polymerase regulatory subunit Poly(A) polymerase small subunit VP39 >Cap-specific mRNA MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILD GATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEY LRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPF PDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLN KIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIPTTS TEKVSHEPIQRKISSKNSMSKNRNSKRSVRSNK >1002 bp ATGGATGTTGTGTCGTTAGATAAACCGTTTATGTATTTTGAGGAAATTGATAATGAGTTA GATTACGAACCAGAAAGTGCAAATGAGGTCGCAAAAAAACTGCCGTATCAAGGACAGTTA AAACTATTACTAGGAGAATTATTTTTTCTTAGTAAGTTACAGCGACACGGTATATTAGAT GGTGCCACCGTAGTGTATATAGGATCTGCTCCCGGTACACATATACGTTATTTGAGAGAT CATTTCTATAATTTAGGAGTGATCATCAAATGGATGCTAATTGACGGCCGCCATCATGAT CCTATTTTAAATGGATTGCGTGATGTGACTCTAGTGACTCGGTTCGTTGATGAGGAATAT CTACGATCCATCAAAAAACAACTGCATCCTTCTAAGATTATTTTAATTTCTGATGTGAGA TCCAAACGAGGAGGAAATGAACCTAGTACGGCGGATTTACTAAGTAATTACGCTCTACAA AATGTCATGATTAGTATTTTAAACCCCGTGGCGTCTAGTCTTAAATGGAGATGCCCGTTT CCAGATCAATGGATCAAGGACTTTTATATCCCACACGGTAATAAAATGTTACAACCTTTT GCTCCTTCATATTCAGCTGAAATGAGATTATTAAGTATTTATACCGGTGAGAACATGAGA CTGACTCGAGTTACCAAATCAGACGCTGTAAATTATGAAAAAAAGATGTACTACCTTAAT AAGATCGTCCGTAACAAAGTAGTTGTTAACTTTGATTATCCTAATCAGGAATATGACTAT TTTCACATGTACTTTATGCTGAGGACCGTGTACTGCAATAAAACATTTCCTACTACTAAA GCAAAGGTACTATTTCTACAACAATCTATATTTCGTTTCTTAAATATTCCAACAACATCA ACTGAAAAAGTTAGTCATGAACCAATACAACGTAAAATATCTAGCAAAAATTCTATGTCT AAAAACAGAAATAGCAAGAGATCCGTACGCAGTAATAAATAG PF01358 PARP_regulatory function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function O-methyltransferase activity function mRNA (nucleoside-2'-O-)-methyltransferase activity function catalytic activity process metabolism process mRNA capping process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process RNA metabolism process RNA processing process physiological process process mRNA processing "1
" experimental logP -8.6 ChemAxon IUPAC Name 1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione ChemAxon Traditional IUPAC Name 1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione ChemAxon Molecular Weight 303.093 ChemAxon Monoisotopic Weight 302.99827067 ChemAxon SMILES C1(N(C(=O)CC1)CCC12[Fe]3456789%10C%11C3=C4C5=C6%11)=O.C7(C8=C19)=C2%10 ChemAxon Molecular Formula C16H9FeNO2 ChemAxon InChI InChI=1S/C11H8NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-8H2;1H; ChemAxon InChIKey InChIKey=FPXZPCUJZMEBGR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 37.38 ChemAxon Refractivity 72.74 ChemAxon Polarizability 28.89 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 13.6 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 11 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 30735 PubChem Substance 46506867 PDB FEM BE0001246 Camphor 5-monooxygenase Pseudomonas putida # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Camphor 5-monooxygenase Secondary metabolites biosynthesis, transport and catabolism Involved in a camphor oxidation system camC None 5.08 46670.0 Pseudomonas putida GenBank Gene Database M12546 GenBank Protein Database 151115 UniProtKB P00183 UniProt Accession CPXA_PSEPU Camphor 5-monooxygenase EC 1.14.15.1 P450cam >Cytochrome P450-cam MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCN GGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVV GMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKY LTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAK RMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGR ILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLG QHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV >1248 bp ATGACGACTGAAACCATACAAAGCAACGCCAATCTTGCCCCTCTGCCACCCCATGTGCCA GAGCACCTGGTATTCGACTTCGACATGTACAATCCGTCGAATCTGTCTGCCGGCGTGCAG GAGGCCTGGGCAGTTCTGCAAGAATCAAACGTACCGGATCTGGTGTGGACTCGCTGCAAC GGCGGACACTGGATCGCCACTCGCGGCCAACTGATCCGTGAGGCCTATGAAGATTACCGC CACTTTTCCAGCGAGTGCCCGTTCATCCCTCGTGAAGCCGGCGAAGCCTACGACTTCATT CCCACCTCGATGGATCCGCCCGAGCAGCGCCAGTTTCGTGCGCTGGCCAACCAAGTGGTT GGCATGCCGGTGGTGGATAAGCTGGAGAACCGGATCCAGGAGCTGGCCTGCTCGCTGATC GAGAGCCTGCGCCCGCAAGGACAGTGCAACTTCACCGAGGACTACGCCGAACCCTTCCCG ATACGCATCTTCATGCTGCTCGCAGGTCTACCGGAAGAAGATATCCCGCACTTGAAATAC CTAACGGATCAGATGACCCGTCCGGATGGCAGCATGACCTTCGCAGAGGCCAAGGAGGCG CTCTACGACTATCTGATACCGATCATCGAGCAACGCAGGCAGAAGCCGGGAACCGACGCT ATCAGCATCGTTGCCAACGGCCAGGTCAATGGGCGACCGATCACCAGTGACGAAGCCAAG AGGATGTGTGGCCTGTTACTGGTCGGCGGCCTGGATACGGTGGTCAATTTCCTCAGCTTC AGCATGGAGTTCCTGGCCAAAAGCCCGGAGCATCGCCAGGAGCTGATCGAGCGTCCCGAG CGTATTCCAGCCGCTTGCGAGGAACTACTCCGGCGCTTCTCGCTGGTTGCCGATGGCCGC ATCCTCACCTCCGATTACGAGTTTCATGGCGTGCAACTGAAGAAAGGTGACCAGATCCTG CTACCGCAGATGCTGTCTGGCCTGGATGAGCGCGAAAACGCCTGCCCGATGCACGTCGAC TTCAGTCGCCAAAAGGTTTCACACACCACCTTTGGCCACGGCAGCCATCTGTGCCTTGGC CAGCACCTGGCCCGCCGGGAAATCATCGTCACCCTCAAGGAATGGCTGACCAGGATTCCT GACTTCTCCATTGCCCCGGGTGCCCAGATTCAGCACAAGAGCGGCATCGTCAGCGGCGTG CAGGCACTCCCTCTGGTCTGGGATCCGGCGACTACCAAAGCGGTATAA PF00067 p450 function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental logP 0 ALOGPS logS -3.1 ALOGPS Water Solubility 2.63e-01 g/l ALOGPS logP 2 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}pyridin-3-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}pyridin-3-olate ChemAxon Molecular Weight 252.2514 ChemAxon Monoisotopic Weight 252.088534967 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C1=NC=CC=C1[O-] ChemAxon Molecular Formula C13H10N5O ChemAxon Polar Surface Area (PSA) 113.34 ChemAxon Refractivity 101.97 ChemAxon Polarizability 26.37 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.09 ChemAxon pKa (strongest basic) 10.74 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5326682 PubChem Substance 46508086 PDB 801 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 0.02 ALOGPS logS -2.6 ALOGPS Water Solubility 2.66e+00 g/l ALOGPS logP -7.7 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[({[2-(indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[({[2-(indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 966.763 ChemAxon Monoisotopic Weight 966.202346349 ChemAxon SMILES CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1cnc2ccccc12 ChemAxon Molecular Formula C33H47N9O17P3S ChemAxon InChI InChI=1S/C33H47N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28-,32+/m0/s1 ChemAxon InChIKey InChIKey=WEDBOMCWRKFRNZ-KOGRCXSVSA-N ChemAxon Polar Surface Area (PSA) 388.55 ChemAxon Refractivity 219.29 ChemAxon Polarizability 89.54 ChemAxon Rotatable Bond Count 24 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 5.31 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936530 PubChem Substance 46507732 PDB COT BE0004584 Serotonin N-acetyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serotonin N-acetyltransferase AANAT Human UniProtKB Q16613 UniProt Accession SNAT_HUMAN "1
" experimental logP 0.03 ALOGPS logS -4.5 ALOGPS Water Solubility 1.35e-02 g/l ALOGPS logP 2.05 ChemAxon IUPAC Name {amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}methyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Traditional IUPAC Name {amino[2-({5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}methyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Molecular Weight 332.3625 ChemAxon Monoisotopic Weight 332.149792552 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(cc4n3)C(N)=[NH2+])nc2c1 ChemAxon Molecular Formula C17H16N8 ChemAxon Polar Surface Area (PSA) 154.78 ChemAxon Refractivity 116.07 ChemAxon Polarizability 36.28 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest basic) 11.04 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2386 PubChem Substance 46505413 PDB BAB BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001263 Botulinum neurotoxin type B Clostridium botulinum # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Botulinum neurotoxin type B Involved in metalloendopeptidase activity Botulinum toxin acts by inhibiting neurotransmitter release. It binds to peripheral neuronal synapses, is internalized and moves by retrograde transport up the axon into the spinal cord where it can move between postsynaptic and presynaptic neurons. It inhibits neurotransmitter release by acting as a zinc endopeptidase that cleaves the '76-Gln-|-Phe-77' bond of synaptobrevin-2 botB Secreted protein None 4.97 150804.0 Clostridium botulinum GenBank Gene Database M81186 GenBank Protein Database 144735 UniProtKB P10844 UniProt Accession BXB_CLOBO BoNT/B Bontoxilysin-B Botulinum neurotoxin type B precursor EC 3.4.24.69 >Botulinum neurotoxin type B precursor MPVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYTFGYKPEDFN KSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKSKPLGEKLLEMIINGIPYLG DRRVPLEEFNTNIASVTVNKLISNPGEVERKKGIFANLIIFGPGPVLNENETIDIGIQNH FASREGFGGIMQMKFCPEYVSVFNNVQENKGASIFNRRGYFSDPALILMHELIHVLHGLY GIKVDDLPIVPNEKKFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIV DRLNKVLVCISDPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKSLMFGFTETN IAENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNISDKDMEKEYRGQNKAINKQA YEEISKEHLAVYKIQMCKSVKAPGICIDVDNEDLFFIADKNSFSDDLSKNERIEYNTQSN YIENDFPINELILDTDLISKIELPSENTESLTDFNVDVPVYEKQPAIKKIFTDENTIFQY LYSQTFPLDIRDISLTSSFDDALLFSNKVYSFFSMDYIKTANKVVEAGLFAGWVKQIVND FVIEANKSNTMDKIADISLIVPYIGLALNVGNETAKGNFENAFEIAGASILLEFIPELLI PVVGAFLLESYIDNKNKIIKTIDNALTKRNEKWSDMYGLIVAQWLSTVNTQFYTIKEGMY KALNYQAQALEEIIKYRYNIYSEKEKSNINIDFNDINSKLNEGINQAIDNINNFINGCSV SYLMKKMIPLAVEKLLDFDNTLKKNLLNYIDENKLYLIGSAEYEKSKVNKYLKTIMPFDL SIYTNDTILIEMFNKYNSEILNNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFK LTSSANSKIRVTQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIINCMKNNS GWKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFFVTITNNLNNAKIYING KLESNTDIKDIREVIANGEIIFKLDGDIDRTQFIWMKYFSIFNTELSQSNIEERYKIQSY SEYLKDFWGNPLMYNKEYYMFNAGNKNSYIKLKKDSPVGEILTRSKYNQNSKYINYRDLY IGEKFIIRRKSNSQSINDDIVRKEDYIYLDFFNLNQEWRVYTYKYFKKEEEKLFLAPISD SDEFYNTIQIKEYDEQPTYSCQLLFKKDEESTDEIGLIGIHRFYESGIVFEEYKDYFCIS KWYLKEVKRKPYNLKLGCNWQFIPKDEGWTE >3876 bp ATGCCAGTTACAATAAATAATTTTAATTATAATGATCCTATTGATAATAATAATATTATT ATGATGGAGCCTCCATTTGCGAGAGGTACGGGGAGATATTATAAAGCTTTTAAAATCACA GATCGTATTTGGATAATACCGGAAAGATATACTTTTGGATATAAACCTGAGGATTTTAAT AAAAGTTCCGGTATTTTTAATAGAGATGTTTGTGAATATTATGATCCAGATTACTTAAAT ACTAATGATAAAAAGAATATATTTTTACAAACAATGATCAAGTTATTTAATAGAATCAAA TCAAAACCATTGGGTGAAAAGTTATTAGAGATGATTATAAATGGTATACCTTATCTTGGA GATAGACGTGTTCCACTCGAAGAGTTTAACACAAACATTGCTAGTGTAACTGTTAATAAA TTAATCAGTAATCCAGGAGAAGTGGAGCGAAAAAAAGGTATTTTCGCAAATTTAATAATA TTTGGACCTGGGCCAGTTTTAAATGAAAATGAGACTATAGATATAGGTATACAAAATCAT TTTGCATCAAGGGAAGGCTTCGGGGGTATAATGCAAATGAAGTTTTGCCCAGAATATGTA AGCGTATTTAATAATGTTCAAGAAAACAAAGGCGCAAGTATATTTAATAGACGTGGATAT TTTTCAGATCCAGCCTTGATATTAATGCATGAACTTATACATGTTTTACATGGATTATAT GGCATTAAAGTAGATGATTTACCAATTGTACCAAATGAAAAAAAATTTTTTATGCAATCT ACAGATGCTATACAGGCAGAAGAACTATATACATTTGGAGGACAAGATCCCAGCATCATA ACTCCTTCTACGGATAAAAGTATCTATGATAAAGTTTTGCAAAATTTTAGAGGGATAGTT GATAGACTTAACAAGGTTTTAGTTTGCATATCAGATCCTAACATTAATATTAATATATAT AAAAATAAATTTAAAGATAAATATAAATTCGTTGAAGATTCTGAGGGAAAATATAGTATA GATGTAGAAAGTTTTGATAAATTATATAAAAGCTTAATGTTTGGTTTTACAGAAACTAAT ATAGCAGAAAATTATAAAATAAAAACTAGAGCTTCTTATTTTAGTGATTCCTTACCACCA GTAAAAATAAAAAATTTATTAGATAATGAAATCTATACTATAGAGGAAGGGTTTAATATA TCTGATAAAGATATGGAAAAAGAATATAGAGGTCAGAATAAAGCTATAAATAAACAAGCT TATGAAGAAATTAGCAAGGAGCATTTGGCTGTATATAAGATACAAATGTGTAAAAGTGTT AAAGCTCCAGGAATATGTATTGATGTTGATAATGAAGATTTGTTCTTTATAGCTGATAAA AATAGTTTTTCAGATGATTTATCTAAAAACGAAAGAATAGAATATAATACACAGAGTAAT TATATAGAAAATGACTTCCCTATAAATGAATTAATTTTAGATACTGATTTAATAAGTAAA ATAGAATTACCAAGTGAAAATACAGAATCACTTACTGATTTTAATGTAGATGTTCCAGTA TATGAAAAACAACCCGCTATAAAAAAAATTTTTACAGATGAAAATACCATCTTTCAATAT TTATACTCTCAGACATTTCCTCTAGATATAAGAGATATAAGTTTAACATCTTCATTTGAT GATGCATTATTATTTTCTAACAAAGTTTATTCATTTTTTTCTATGGATTATATTAAAACT GCTAATAAAGTGGTAGAAGCAGGATTATTTGCAGGTTGGGTGAAACAGATAGTAAATGAT TTTGTAATCGAAGCTAATAAAAGCAATACTATGGATAAAATTGCAGATATATCTCTAATT GTTCCTTATATAGGATTAGCTTTAAATGTAGGAAATGAAACAGCTAAAGGAAATTTTGAA AATGCTTTTGAGATTGCAGGAGCCAGTATTCTACTAGAATTTATACCAGAACTTTTAATA CCTGTAGTTGGAGCCTTTTTATTAGAATCATATATTGACAATAAAAATAAAATTATTAAA ACAATAGATAATGCTTTAACTAAAAGAAATGAAAAATGGAGTGATATGTACGGATTAATA GTAGCGCAATGGCTCTCAACAGTTAATACTCAATTTTATACAATAAAAGAGGGAATGTAT AAGGCTTTAAATTATCAAGCACAAGCATTGGAAGAAATAATAAAATACAGATATAATATA TATTCTGAAAAAGAAAAGTCAAATATTAACATCGATTTTAATGATATAAATTCTAAACTT AATGAGGGTATTAACCAAGCTATAGATAATATAAATAATTTTATAAATGGATGTTCTGTA TCATATTTAATGAAAAAAATGATTCCATTAGCTGTAGAAAAATTACTAGACTTTGATAAT ACTCTCAAAAAAAATTTGTTAAATTATATAGATGAAAATAAATTATATTTGATTGGAAGT GCAGAATATGAAAAATCAAAAGTAAATAAATACTTGAAAACCATTATGCCGTTTGATCTT TCAATATATACCAATGATACAATACTAATAGAAATGTTTAATAAATATAATAGCGAAATT TTAAATAATATTATCTTAAATTTAAGATATAAGGATAATAATTTAATAGATTTATCAGGA TATGGGGCAAAGGTAGAGGTATATGATGGAGTCGAGCTTAATGATAAAAATCAATTTAAA TTAACTAGTTCAGCAAATAGTAAGATTAGAGTGACTCAAAATCAGAATATCATATTTAAT AGTGTGTTCCTTGATTTTAGCGTTAGCTTTTGGATAAGAATACCTAAATATAAGAATGAT GGTATACAAAATTATATTCATAATGAATATACAATAATTAATTGTATGAAAAATAATTCG GGCTGGAAAATATCTATTAGGGGTAATAGGATAATATGGACTTTAATTGATATAAATGGA AAAACCAAATCGGTATTTTTTGAATATAACATAAGAGAAGATATATCAGAGTATATAAAT AGATGGTTTTTTGTAACTATTACTAATAATTTGAATAACGCTAAAATTTATATTAATGGT AAGCTAGAATCAAATACAGATATTAAAGATATAAGAGAAGTTATTGCTAATGGTGAAATA ATATTTAAATTAGATGGTGATATAGATAGAACACAATTTATTTGGATGAAATATTTCAGT ATTTTTAATACGGAATTAAGTCAATCAAATATTGAAGAAAGATATAAAATTCAATCATAT AGCGAATATTTAAAAGATTTTTGGGGAAATCCTTTAATGTACAATAAAGAATATTATATG TTTAATGCGGGGAATAAAAATTCATATATTAAACTAAAGAAAGATTCACCTGTAGGTGAA ATTTTAACACGTAGCAAATATAATCAAAATTCTAAATATATAAATTATAGAGATTTATAT ATTGGAGAAAAATTTATTATAAGAAGAAAGTCAAATTCTCAATCTATAAATGATGATATA GTTAGAAAAGAAGATTATATATATCTAGATTTTTTTAATTTAAATCAAGAGTGGAGAGTA TATACCTATAAATATTTTAAGAAAGAGGAAGAAAAATTGTTTTTAGCTCCTATAAGTGAT TCTGATGAGTTTTACAATACTATACAAATAAAAGAATATGATGAACAGCCAACATATAGT TGTCAGTTGCTTTTTAAAAAAGATGAAGAAAGTACTGATGAGATAGGATTGATTGGTATT CATCGTTTCTACGAATCTGGAATTGTATTTGAAGAGTATAAAGATTATTTTTGTATAAGT AAATGGTACTTAAAAGAGGTAAAAAGGAAACCATATAATTTAAAATTGGGATGTAATTGG CAGTTTATTCCTAAAGATGAAGGGTGGACTGAATAA PF01742 Peptidase_M27 PF07951 Toxin_R_bind_C PF07953 Toxin_R_bind_N PF07952 Toxin_trans function catalytic activity function endopeptidase activity function hydrolase activity function metallopeptidase activity function metalloendopeptidase activity function ion binding function metal ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity process metabolism process proteolysis process macromolecule metabolism process interaction between organisms process interspecies interaction between organisms process symbiosis, encompassing mutualism through parasitism process protein metabolism process pathogenesis process cellular protein metabolism process physiological process "1
" experimental logP 0.13 ALOGPS logS -2.3 ALOGPS Water Solubility 1.46e+00 g/l ALOGPS logP -0.11 ChemAxon IUPAC Name 2-amino-8-iodopurin-6-one ChemAxon Traditional IUPAC Name 8-iodo-guanine ChemAxon Molecular Weight 276.0147 ChemAxon Monoisotopic Weight 275.938228163 ChemAxon SMILES NC1=Nc2nc(I)nc2C(=O)N1 ChemAxon Molecular Formula C5H3IN5O ChemAxon Polar Surface Area (PSA) 97.55 ChemAxon Refractivity 49.95 ChemAxon Polarizability 19.09 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.67 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444737 PubChem Substance 46507908 PDB 8IG BE0001623 Purine nucleoside phosphorylase Cellulomonas sp. # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Purine nucleoside phosphorylase Nucleotide transport and metabolism Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules punA None 5.48 29021.0 Cellulomonas sp. UniProtKB P81989 UniProt Accession PUNA_CELSP EC 2.4.2.1 Inosine phosphorylase PNP >Purine nucleoside phosphorylase TTTTPPSTPPLDDPATDPFLVARAAADHIAQATGVEGHDMALVLGSGWGGAAELLGEVVA EVPTHEIPGFSAPAVAGHLSVTRSIRVERADGSVRHALVLGSRTHLYEGKGVRAVVHGVR TAAATGAETLILTNGCGGLNQEWGAGTPVLLSDHINLTARSPLEGPTFVDLTDVYSPRLR ELAHRVDPTLPEGVYAQFPGPHYETPAEVRMAGILGADLVGMSTTLEAIAARHCGLEVLG VSLVTNLAAGISPTPLSHAEVIEAGQAAGPRISALLADIAKR PF00896 Mtap_PNP function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function purine-nucleoside phosphorylase activity function catalytic activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process "1
" experimental logP 0.15 ALOGPS logS -4.4 ALOGPS Water Solubility 1.63e-02 g/l ALOGPS logP 1.74 ChemAxon IUPAC Name {amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}carbonyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Traditional IUPAC Name {amino[2-({5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}carbonyl)-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon Molecular Weight 346.3461 ChemAxon Monoisotopic Weight 346.12905711 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C(=O)c1nc2ccc(cc2n1)C(N)=[NH2+] ChemAxon Molecular Formula C17H14N8O ChemAxon Polar Surface Area (PSA) 171.85 ChemAxon Refractivity 116.96 ChemAxon Polarizability 36.64 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest basic) 11.04 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2280 PubChem Substance 46505794 PDB BAK BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 0.27 ALOGPS logS -3.8 ALOGPS Water Solubility 7.25e-02 g/l ALOGPS logP -0.25 ChemAxon IUPAC Name (2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid ChemAxon Traditional IUPAC Name (2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid ChemAxon Molecular Weight 449.4228 ChemAxon Monoisotopic Weight 449.156000141 ChemAxon SMILES NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCc3nnnn3)C(O)=O)c2C(=O)N1 ChemAxon Molecular Formula C20H19N9O4 ChemAxon Polar Surface Area (PSA) 202.62 ChemAxon Refractivity 120.58 ChemAxon Polarizability 44.39 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.12 ChemAxon pKa (strongest basic) 0.77 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936561 PubChem Substance 46508623 PDB LY3 BE0001438 Thymidylate synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis "1
" experimental logP 0.32 ALOGPS logS -1.1 ALOGPS Water Solubility 1.23e+01 g/l ALOGPS logP 1.03 ChemAxon IUPAC Name 2-amino-1,3-benzodiazol-5-ol ChemAxon Traditional IUPAC Name 2-amino-1,3-benzodiazol-5-ol ChemAxon Molecular Weight 148.142 ChemAxon Monoisotopic Weight 148.051086829 ChemAxon SMILES Nc1nc2ccc(O)cc2n1 ChemAxon Molecular Formula C7H6N3O ChemAxon Polar Surface Area (PSA) 72.03 ChemAxon Refractivity 40.71 ChemAxon Polarizability 14.59 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.06 ChemAxon pKa (strongest basic) 1.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 162636 PubChem Substance 46505274 PDB 172 BE0000895 Urokinase-type plasminogen activator Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Urokinase-type plasminogen activator Involved in chemotaxis and signal transduction activity Specifically cleave the zymogen plasminogen to form the active enzyme plasmin PLAU 10q24 Secreted protein None 8.48 48526.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9052 GenAtlas PLAU GeneCards PLAU GenBank Gene Database X02419 GenBank Protein Database 1834524 UniProtKB P00749 UniProt Accession UROK_HUMAN EC 3.4.21.73 U-plasminogen activator uPA Urokinase-type plasminogen activator precursor >Urokinase-type plasminogen activator precursor MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQ HCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHN YCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKII GGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLG RSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICL PSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKML CAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR SHTKEENGLAL >1296 bp ATGAGAGCCCTGCTGGCGCGCCTGCTTCTCTGCGTCCTGGTCGTGAGCGACTCCAAAGGC AGCAATGAACTTCATCAAGTTCCATCGAACTGTGACTGTCTAAATGGAGGAACATGTGTG TCCAACAAGTACTTCTCCAACATTCACTGGTGCAACTGCCCAAAGAAATTCGGAGGGCAG CACTGTGAAATAGATAAGTCAAAAACCTGCTATGAGGGGAATGGTCACTTTTACCGAGGA AAGGCCAGCACTGACACCATGGGCCGGCCCTGCCTGCCCTGGAACTCTGCCACTGTCCTT CAGCAAACGTACCATGCCCACAGATCTGATGCTCTTCAGCTGGGCCTGGGGAAACATAAT TACTGCAGGAACCCAGACAACCGGAGGCGACCCTGGTGCTATGTGCAGGTGGGCCTAAAG CCGCTTGTCCAAGAGTGCATGGTGCATGACTGCGCAGATGGAAAAAAGCCCTCCTCTCCT CCAGAAGAATTAAAATTTCAGTGTGGCCAAAAGACTCTGAGGCCCCGCTTTAAGATTATT GGGGGAGAATTCACCACCATCGAGAACCAGCCCTGGTTTGCGGCCATCTACAGGAGGCAC CGGGGGGGCTCTGTCACCTACGTGTGTGGAGGCAGCCTCATGAGCCCTTGCTGGGTGATC AGCGCCACACACTGCTTCATTGATTACCCAAAGAAGGAGGACTACATCGTCTACCTGGGT CGCTCAAGGCTTAACTCCAACACGCAAGGGGAGATGAAGTTTGAGGTGGAAAACCTCATC CTACACAAGGACTACAGCGCTGACACGCTTGCTCACCACAACGACATTGCCTTGCTGAAG ATCCGTTCCAAGGAGGGCAGGTGTGCGCAGCCATCCCGGACTATACAGACCATCTGCCTG CCCTCGATGTATAACGATCCCCAGTTTGGCACAAGCTGTGAGATCACTGGCTTTGGAAAA GAGAATTCTACCGACTATCTCTATCCGGAGCAGCTGAAAATGACTGTTGTGAAGCTGATT TCCCACCGGGAGTGTCAGCAGCCCCACTACTACGGCTCTGAAGTCACCACCAAAATGCTG TGTGCTGCTGACCCACAGTGGAAAACAGATTCCTGCCAGGGAGACTCAGGGGGACCCCTC GTCTGTTCCCTCCAAGGCCGCATGACTTTGACTGGAATTGTGAGCTGGGGCCGTGGATGT GCCCTGAAGGACAAGCCAGGCGTCTACACGAGAGTCTCACACTTCTTACCCTGGATCCGC AGTCACACCAAGGAAGAGAATGGCCTGGCCCTCTGA PF00051 Kringle PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 0.49 ALOGPS logS -2.7 ALOGPS Water Solubility 2.04e+00 g/l ALOGPS logP -6.9 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[({[2-(5-bromoindol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[({[2-(5-bromoindol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 1045.659 ChemAxon Monoisotopic Weight 1044.112858964 ChemAxon SMILES CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1cnc2ccc(Br)cc12 ChemAxon Molecular Formula C33H46BrN9O17P3S ChemAxon Polar Surface Area (PSA) 388.55 ChemAxon Refractivity 226.91 ChemAxon Polarizability 93.03 ChemAxon Rotatable Bond Count 24 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 5.28 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936647 PubChem Substance 46505411 PDB CA5 BE0004584 Serotonin N-acetyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serotonin N-acetyltransferase AANAT Human UniProtKB Q16613 UniProt Accession SNAT_HUMAN "1
" experimental logP 0.52 ALOGPS logS -2.7 ALOGPS Water Solubility 2.10e+00 g/l ALOGPS logP -6.5 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 1008.842 ChemAxon Monoisotopic Weight 1008.249296541 ChemAxon SMILES CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1cnc2ccccc12 ChemAxon Molecular Formula C36H53N9O17P3S ChemAxon InChI InChI=1S/C36H53N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29+,30-,31-,35+/m0/s1 ChemAxon InChIKey InChIKey=OTVMELLORVUIRF-JNIGBQAFSA-N ChemAxon Polar Surface Area (PSA) 388.55 ChemAxon Refractivity 233.25 ChemAxon Polarizability 96.62 ChemAxon Rotatable Bond Count 27 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 5.31 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936213 PubChem Substance 46507589 PDB CA3 BE0004584 Serotonin N-acetyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serotonin N-acetyltransferase AANAT Human UniProtKB Q16613 UniProt Accession SNAT_HUMAN "1
" experimental logP 0.64 ALOGPS logS -6.5 ALOGPS Water Solubility 2.12e-04 g/l ALOGPS Molecular Weight 567.5009 ChemAxon Monoisotopic Weight 567.144255598 ChemAxon SMILES CC1=CC2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(C)c6C=C7C(C)=CC8=[N+]7[Co+3]4([N-]2C1=C8)[n-]56)C(CCC(O)=O)=C3C ChemAxon Molecular Formula C30H28CoN4O4 ChemAxon InChI InChI=1S/C30H28N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q-1;+4/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; ChemAxon InChIKey InChIKey=OKXLJHREPDQXNB-RWRCOHKGSA-N ChemAxon Polar Surface Area (PSA) 90.12 ChemAxon Refractivity 151.31 ChemAxon Polarizability 61.41 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 3 ChemAxon Number of Rings 8 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Substance 46506989 PDB DEU "1
" experimental logP 0.75 ALOGPS logS -1.9 ALOGPS Water Solubility 2.13e+00 g/l ALOGPS logP 0.59 ChemAxon IUPAC Name (2R)-2-amino-3-(indol-3-yl)propan-1-ol ChemAxon Traditional IUPAC Name (2R)-2-amino-3-(indol-3-yl)propan-1-ol ChemAxon Molecular Weight 189.2337 ChemAxon Monoisotopic Weight 189.102788048 ChemAxon SMILES N[C@@H](CO)Cc1cnc2ccccc12 ChemAxon Molecular Formula C11H13N2O ChemAxon InChI InChI=1S/C11H13N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,14H,5,7,12H2/t9-/m1/s1 ChemAxon InChIKey InChIKey=LNCFQEJIKIINLX-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 59.14 ChemAxon Refractivity 54.83 ChemAxon Polarizability 20.63 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.12 ChemAxon pKa (strongest basic) 9.28 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2734051 PubChem Substance 46509137 PDB TPL "1
" experimental logP 0.79 ALOGPS logS -3.1 ALOGPS Water Solubility 2.94e-01 g/l ALOGPS logP 1.79 ChemAxon IUPAC Name {5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazol-1-yl}zinc ChemAxon Traditional IUPAC Name {5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1,3-benzodiazol-1-yl}zinc ChemAxon Molecular Weight 395.756 ChemAxon Monoisotopic Weight 394.063289066 ChemAxon SMILES NC(=N)C1=CC2=C(C=C1)N([Zn])C(Cc1nc3ccc(cc3n1)C(N)=N)=N2 ChemAxon Molecular Formula C17H14N8Zn ChemAxon Polar Surface Area (PSA) 143.34 ChemAxon Refractivity 115.78 ChemAxon Polarizability 37.59 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest basic) 11.08 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936860 PubChem Substance 46507506 PDB BAZ BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 0.87 ALOGPS logS -4.1 ALOGPS Water Solubility 2.62e-02 g/l ALOGPS logP 1.74 ChemAxon IUPAC Name 2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)carbonyl]-1,3-benzodiazole-5-carboximidamide ChemAxon Traditional IUPAC Name 2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)carbonyl]-1,3-benzodiazole-5-carboximidamide ChemAxon Molecular Weight 344.3302 ChemAxon Monoisotopic Weight 344.113407046 ChemAxon SMILES NC(=N)c1ccc2nc(nc2c1)C(=O)c1nc2ccc(cc2n1)C(N)=N ChemAxon Molecular Formula C17H12N8O ChemAxon Polar Surface Area (PSA) 168.37 ChemAxon Refractivity 115.36 ChemAxon Polarizability 35.83 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest basic) 11.04 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2281 PubChem Substance 46508532 PDB BAO BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 0.99 ALOGPS logS -3.4 ALOGPS Water Solubility 1.21e-01 g/l ALOGPS logP -0.59 ChemAxon IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde ChemAxon Traditional IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde ChemAxon Molecular Weight 325.3419 ChemAxon Monoisotopic Weight 325.13006543 ChemAxon SMILES C[C@H](O)[C@@H](N)C1=N\C(=C/c2cnc3ccccc23)C(=O)N1CC=O ChemAxon Molecular Formula C17H17N4O3 ChemAxon InChI InChI=1S/C17H17N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1 ChemAxon InChIKey InChIKey=LSZBNIBVISMGSN-ZWUDRCEUSA-N ChemAxon Polar Surface Area (PSA) 108.88 ChemAxon Refractivity 88.56 ChemAxon Polarizability 34.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.52 ChemAxon pKa (strongest basic) 7.36 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936828 PubChem Substance 46508442 PDB CRF "1
" experimental logP 1 ALOGPS logS -4.9 ALOGPS Water Solubility 5.33e-03 g/l ALOGPS logP 1.19 ChemAxon IUPAC Name 2-(3-{5-[amino(iminiumyl)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate ChemAxon Traditional IUPAC Name 2-(3-{5-[amino(iminio)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate ChemAxon Molecular Weight 386.199 ChemAxon Monoisotopic Weight 385.006203912 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(cc2c1)C1=CC(CC([O-])=O)=CC(Br)=C1[O-] ChemAxon Molecular Formula C17H12BrN3O3 ChemAxon Polar Surface Area (PSA) 127.69 ChemAxon Refractivity 125.17 ChemAxon Polarizability 35.71 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.18 ChemAxon pKa (strongest basic) 11.15 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17753799 PubChem Substance 46505040 PDB 678 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.16 ALOGPS logS -5.2 ALOGPS Water Solubility 2.16e-03 g/l ALOGPS logP 3.63 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-6-phenylbenzenolate ChemAxon Molecular Weight 327.3593 ChemAxon Monoisotopic Weight 327.124586122 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC=CC(C2=CC=CC=C2)=C1[O-] ChemAxon Molecular Formula C20H15N4O ChemAxon Polar Surface Area (PSA) 100.45 ChemAxon Refractivity 129.64 ChemAxon Polarizability 36.46 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.4 ChemAxon pKa (strongest basic) 10.74 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5353305 PubChem Substance 46507079 PDB 780 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.23 ALOGPS logS -5.3 ALOGPS Water Solubility 3.09e-03 g/l ALOGPS logP 1.41 ChemAxon IUPAC Name (2R)-2-(3-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate ChemAxon Traditional IUPAC Name (2R)-2-(3-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate ChemAxon Molecular Weight 471.4416 ChemAxon Monoisotopic Weight 471.13045936 ChemAxon SMILES COC1=CC=CC=C1C1=CC(=CC(c2nc3ccc(cc3n2)C(N)=[NH2+])=C1[O-])[C@@H](CC([O-])=O)C([O-])=O ChemAxon Molecular Formula C25H19N4O6 ChemAxon Polar Surface Area (PSA) 189.94 ChemAxon Refractivity 179.92 ChemAxon Polarizability 48.6 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.89 ChemAxon pKa (strongest basic) 10.74 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936299 PubChem Substance 46506094 PDB 312 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.26 ALOGPS logS -5.4 ALOGPS Water Solubility 1.62e-03 g/l ALOGPS logP 2.8 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzenolate ChemAxon Molecular Weight 370.4271 ChemAxon Monoisotopic Weight 370.166785287 ChemAxon SMILES NCCC1=CC(C2=CC=CC=C2)=C([O-])C(=C1)c1nc2ccc(cc2n1)C(N)=[NH2+] ChemAxon Molecular Formula C22H20N5O ChemAxon Polar Surface Area (PSA) 126.47 ChemAxon Refractivity 142.86 ChemAxon Polarizability 42.34 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.57 ChemAxon pKa (strongest basic) 10.8 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5326688 PubChem Substance 46506962 PDB 653 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.3 ALOGPS logS -1.7 ALOGPS Water Solubility 3.12e+00 g/l ALOGPS logP 1.76 ChemAxon IUPAC Name 1,3-benzodiazole-2-carboxylic acid ChemAxon Traditional IUPAC Name 1,3-benzodiazole-2-carboxylic acid ChemAxon Molecular Weight 161.1375 ChemAxon Monoisotopic Weight 161.035102414 ChemAxon SMILES OC(=O)c1nc2ccccc2n1 ChemAxon Molecular Formula C8H5N2O2 ChemAxon Polar Surface Area (PSA) 63.08 ChemAxon Refractivity 41 ChemAxon Polarizability 15.36 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 2.86 ChemAxon pKa (strongest basic) -0.57 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 46117 PubChem Compound 233240 PubChem Substance 46508154 PDB TRM BE0000941 Cathepsin D Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin D Involved in aspartic-type endopeptidase activity Acid protease active in intracellular protein breakdown. Involved in the pathogenesis of several diseases such as breast cancer and possibly Alzheimer disease CTSD 11p15.5 Lysosome. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to s None 6.5 44553.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2529 GenAtlas CTSD GeneCards CTSD GenBank Gene Database M11233 GenBank Protein Database 181180 UniProtKB P07339 UniProt Accession CATD_HUMAN Cathepsin D precursor EC 3.4.23.5 >Cathepsin D precursor MQPSSLLPLALCLLAAPASALVRIPLHKFTSIRRTMSEVGGSVEDLIAKGPVSKYSQAVP AVTEGPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIH HKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSASSASALGGVKVERQVFG EATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQ PGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSL MVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQ AGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRYYTVFDRDNNRVGFAEAARL >1239 bp ATGCAGCCCTCCAGCCTTCTGCCGCTCGCCCTCTGCCTGCTGGCTGCACCCGCCTCCGCG CTCGTCAGGATCCCGCTGCACAAGTTCACGTCCATCCGCCGGACCATGTCGGAGGTTGGG GGCTCTGTGGAGGACCTGATTGCCAAAGGCCCCGTCTCAAAGTACTCCCAGGCGGTGCCA GCCGTGACCGAGGGGCCCATTCCCGAGGTGCTCAAGAACTACATGGACGCCCAGTACTAC GGGGAGATTGGCATCGGGACGCCCCCCCAGTGCTTCACAGTCGTCTTCGACACGGGCTCC TCCAACCTGTGGGTCCCCTCCATCCACTGCAAACTGCTGGACATCGCTTGCTGGATCCAC CACAAGTACAACAGCGACAAGTCCAGCACCTACGTGAAGAATGGTACCTCGTTTGACATC CACTATGGCTCGGGCAGCCTCTCCGGGTACCTGAGCCAGGACACTGTGTCGGTGCCCTGC CAGTCAGCGTCGTCAGCCTCTGCCCTGGGCGGTGTCAAAGTGGAGAGGCAGGTCTTTGGG GAGGCCACCAAGCAGCCAGGCATCACCTTCATCGCAGCCAAGTTCGATGGCATCCTGGGC ATGGCCTACCCCCGCATCTCCGTCAACAACGTGCTGCCCGTCTTCGACAACCTGATGCAG CAGAAGCTGGTGGACCAGAACATCTTCTCCTTCTACCTGAGCAGGGACCCAGATGCGCAG CCTGGGGGTGAGCTGATGCTGGGTGGCACAGACTCCAAGTATTACAAGGGTTCTCTGTCC TACCTGAATGTCACCCGCAAGGCCTACTGGCAGGTCCACCTGGACCAGGTGGAGGTGGCC AGCGGGCTGACCCTGTGCAAGGAGGGCTGTGAGGCCATTGTGGACACAGGCACTTCCCTC ATGGTGGGCCCGGTGGATGAGGTGCGCGAGCTGCAGAAGGCCATCGGGGCCGTGCCGCTG ATTCAGGGCGAGTACATGATCCCCTGTGAGAAGGTGTCCACCCTGCCCGCGATCACACTG AAGCTGGGAGGCAAAGGCTACAAGCTGTCCCCAGAGGACTACACGCTCAAGGTGTCGCAG GCCGGGAAGACCCTCTGCCTGAGCGGCTTCATGGGCATGGACATCCCGCCACCCAGCGGG CCACTCTGGATCCTGGGCGACGTCTTCATCGGCCGCTACTACACTGTGTTTGACCGTGAC AACAACAGGGTGGGCTTCGCCGAGGCTGCCCGCCTCTAG PF07966 A1_Propeptide PF00026 Asp function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism "1
" experimental logP 1.38 ALOGPS logS -1.3 ALOGPS Water Solubility 8.18e+00 g/l ALOGPS logP 1.33 ChemAxon IUPAC Name 6-chloro-2-fluoropurine ChemAxon Traditional IUPAC Name 6-chloro-2-fluoropurine ChemAxon Molecular Weight 171.54 ChemAxon Monoisotopic Weight 170.987376964 ChemAxon SMILES Fc1nc(Cl)c2ncnc2n1 ChemAxon Molecular Formula C5HClFN4 ChemAxon InChI InChI=1S/C5HClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H ChemAxon InChIKey InChIKey=QLDDUBUYKUFZGP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 51.56 ChemAxon Refractivity 39.05 ChemAxon Polarizability 12.88 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287914 PubChem Substance 46506628 PDB CFP "1
" experimental logP 1.41 ALOGPS logS -1.4 ALOGPS Water Solubility 5.60e+00 g/l ALOGPS logP 1.32 ChemAxon IUPAC Name 5-methoxy-1,3-benzodiazole ChemAxon Traditional IUPAC Name 5-methoxybenzimidazole ChemAxon Molecular Weight 147.154 ChemAxon Monoisotopic Weight 147.055837856 ChemAxon SMILES COc1ccc2ncnc2c1 ChemAxon Molecular Formula C8H7N2O ChemAxon Polar Surface Area (PSA) 35.01 ChemAxon Refractivity 40.55 ChemAxon Polarizability 14.87 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 2.42 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 78598 PubChem Substance 46508564 BindingDB 50270673 PDB 5OB BE0001229 Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Coenzyme transport and metabolism Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6- dimethylbenzimidazole (DMB) cobT None 6.3 36613.0 Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) GenBank Gene Database L35477 GenBank Protein Database 535767 UniProtKB Q05603 UniProt Accession COBT_SALTY EC 2.4.2.21 N(1)-alpha-phosphoribosyltransferase NN:DBI PRT >Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGE KAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAE PIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANT TPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGG FDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIAL AHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT >1101 bp ATGAGCCGATTATTACGGACGAGACATCTTATGCAGACACTACACGCTTTACTCCGTGAC ATTCCTGCGCCGGACGCCGAGGCGATGGCGCGTACGCAGCAACATATTGACGGCCTGCTC AAACCGCCGGGCAGCCTGGGCAGACTGGAAACCTTAGCCGTTCAGCTCGCGGGTATGCCG GGTCTTAACGGTACGCCGCAGGTAGGTGAAAAGGCGGTGCTGGTGATGTGCGCCGACCAT GGCGTCTGGGATGAAGGCGTAGCGGTTTCGCCCAAAATCGTGACGGCGATTCAGGCGGCG AATATGACGCGGGGAACAACCGGCGTATGCGTGCTTGCCGCTCAGGCCGGTGCGAAGGTG CATGTCATTGATGTCGGTATTGATGCCGAACCTATTCCTGGCGTAGTTAATATGCGCGTC GCGCGCGGCTGCGGAAATATTGCCGTTGGCCCGGCGATGAGTCGCTTGCAGGCTGAGGCG CTTTTACTGGAGGTTTCCCGCTGCGCCTGCGACCTGGCGCAACGCGGCGTGACCTTATTT GGCGTAGGGGAACTGGGAATGGCGAACACTACGCCAGCCGCCGCGATGGTCAGCGTTTTT ACAGGAAGTGATGCAAAAGAGGTGGTGGGGATTGGCGCGAATCTTCCGCCTTCCCGCATC GATAATAAAGTGGACGTCGTGCGGCGGGCGATTGCGATTAATCAGCCCAATCCGCGCGAC GGCATTGATGTGTTGTCGAAGGTGGGTGGTTTTGATCTGGTCGGGATGACCGGCGTGATG CTTGGCGCGGCAAGGTGTGGCTTACCCGTATTGCTGGATGGCTTTCTTTCCTACTCGGCA GCGCTGGCGGCCTGTCAGATTGCGCCTGCGGTGAGACCTTATCTGATCCCGTCGCACTTT TCGGCGGAAAAGGGCGCCCGCATCGCGCTCGCGCATTTGTCTATGGAACCCTATTTGCAT ATGGCGATGCGGTTAGGTGAAGGAAGCGGCGCGGCGCTGGCGATGCCGATCGTGGAAGCC GCGTGCGCCATGTTCCACAACATGGGGGAGTTGGCGGCCAGTAATATTGTCCTGCCGGAG GGGAACGCAAACGCAACATAA PF02277 DBI_PRT function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity function catalytic activity process metabolism process cellular metabolism process heterocycle metabolism process porphyrin metabolism process porphyrin biosynthesis process physiological process process cobalamin biosynthesis "1
" experimental logP 1.45 ALOGPS logS -5.3 ALOGPS Water Solubility 1.89e-03 g/l ALOGPS logP 3.54 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate ChemAxon Molecular Weight 357.814 ChemAxon Monoisotopic Weight 357.111828547 ChemAxon SMILES CC(C)COC1=CC=CC(c2nc3cc(Cl)c(cc3n2)C(N)=[NH2+])=C1[O-] ChemAxon Molecular Formula C18H18ClN4O2 ChemAxon Polar Surface Area (PSA) 109.68 ChemAxon Refractivity 129.51 ChemAxon Polarizability 38.42 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.66 ChemAxon pKa (strongest basic) 9.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6102595 PubChem Substance 46507947 PDB 972 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.58 ALOGPS logS -2.2 ALOGPS Water Solubility 1.60e+00 g/l ALOGPS logP 1.77 ChemAxon IUPAC Name 2-bromo-6-chloropurine ChemAxon Traditional IUPAC Name 2-bromo-6-chloro-purine ChemAxon Molecular Weight 232.445 ChemAxon Monoisotopic Weight 230.907311406 ChemAxon SMILES Clc1nc(Br)nc2ncnc12 ChemAxon Molecular Formula C5HBrClN4 ChemAxon InChI InChI=1S/C5HBrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H ChemAxon InChIKey InChIKey=CSKWDIUHOGZPIE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 51.56 ChemAxon Refractivity 46.29 ChemAxon Polarizability 16.38 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287744 PubChem Substance 46509186 PDB BCP "1
" experimental logP 1.62 ALOGPS logS -0.7 ALOGPS Water Solubility 2.89e+01 g/l ALOGPS logP 1.75 ChemAxon IUPAC Name 4-phenylimidazole ChemAxon Traditional IUPAC Name 4-phenyl-1h-imidazole ChemAxon Molecular Weight 143.1653 ChemAxon Monoisotopic Weight 143.060923234 ChemAxon SMILES c1ncc(n1)C1=CC=CC=C1 ChemAxon Molecular Formula C9H7N2 ChemAxon Polar Surface Area (PSA) 25.78 ChemAxon Refractivity 43.14 ChemAxon Polarizability 15.18 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 2.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 69590 PubChem Substance 46505188 BindingDB 24656 PDB PIM BE0002707 Putative cytochrome P450 Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) unknown Putative cytochrome P450 Involved in monooxygenase activity SCO1207 None 5.02 44355.0 Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) GenBank Gene Database AL939108 UniProtKB Q9FCA6 UniProt Accession Q9FCA6_STRCO >Putative cytochrome P450 MTEETISQAVPPVRDWPAVDLPGSDFDPVLTELMREGPVTRISLPNGEGWAWLVTRHDDV RLVTNDPRFGREAVMDRQVTRLAPHFIPARGAVGFLDPPDHTRLRRSVAAAFTARGVERV RERSRGMLDELVDAMLRAGPPADLTEAVLSPFPIAVICELMGVPATDRHSMHTWTQLILS SSHGAEVSERAKNEMNAYFSDLIGLRSDSAGEDVTSLLGAAVGRDEITLSEAVGLAVLLQ IGGEAVTNNSGQMFHLLLSRPELAERLRSEPEIRPRAIDELLRWIPHRNAVGLSRIALED VEIKGVRIRAGDAVYVSYLAANRDPEVFPDPDRIDFERSPNPHVSFGFGPHYCPGGMLAR LESELLVDAVLDRVPGLKLAVAPEDVPFKKGALIRGPEALPVTW >1215 bp ATGACTGAAGAAACGATTTCCCAGGCCGTGCCACCCGTCCGGGACTGGCCGGCCGTCGAC CTTCCCGGCAGCGACTTCGACCCGGTGCTGACCGAGCTGATGCGCGAGGGTCCCGTCACC CGGATCTCGCTGCCCAACGGCGAGGGCTGGGCCTGGCTCGTGACCCGCCACGACGACGTC CGCCTGGTCACCAACGACCCCCGGTTCGGGCGCGAGGCCGTCATGGACCGCCAGGTCACC CGGCTGGCCCCGCACTTCATCCCGGCGCGCGGCGCGGTGGGCTTCCTGGACCCGCCCGAC CACACCCGGCTGCGCCGCTCGGTGGCCGCGGCCTTCACCGCGCGGGGCGTGGAGCGGGTG CGCGAGCGGTCCCGGGGCATGCTCGACGAGCTGGTCGACGCCATGCTGAGGGCCGGTCCG CCCGCCGACCTCACCGAGGCGGTGCTGAGCCCGTTCCCCATCGCGGTGATCTGCGAGCTG ATGGGTGTGCCGGCCACCGACCGGCACTCCATGCACACCTGGACCCAGCTGATCCTGTCC TCCTCGCACGGCGCCGAGGTCAGCGAGCGGGCCAAGAACGAGATGAACGCCTACTTCTCG GATCTCATCGGGCTCCGCTCCGACAGCGCGGGCGAGGACGTCACCTCGCTGCTGGGTGCC GCCGTGGGGCGGGACGAGATCACGCTGTCGGAGGCCGTCGGGCTCGCGGTGCTGCTCCAG ATCGGCGGCGAGGCGGTCACCAACAACAGCGGGCAGATGTTCCACCTGCTGCTGAGCCGC CCGGAGCTGGCCGAACGCCTGCGCTCCGAGCCGGAGATCCGCCCCCGGGCCATCGACGAG CTGCTGCGCTGGATCCCGCACCGCAACGCCGTGGGGCTGTCCCGGATCGCCCTGGAGGAC GTGGAGATCAAGGGGGTGCGGATCCGCGCGGGCGACGCCGTCTACGTCTCGTACCTGGCG GCCAACCGCGACCCGGAGGTGTTCCCCGACCCGGACCGCATCGACTTCGAGCGCTCCCCC AACCCGCACGTCTCCTTCGGCTTCGGCCCGCACTACTGTCCCGGCGGCATGCTGGCGCGG CTGGAGTCGGAGCTGCTCGTCGACGCGGTCCTGGACCGCGTGCCGGGGCTGAAGCTCGCG GTGGCGCCGGAGGACGTGCCCTTCAAGAAGGGTGCGCTGATCCGCGGGCCCGAGGCCCTG CCGGTGACGTGGTGA PF00067 p450 function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental logP 1.62 ALOGPS logS -3.3 ALOGPS Water Solubility 5.58e-01 g/l ALOGPS logP -7.9 ChemAxon IUPAC Name 6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium ChemAxon Traditional IUPAC Name 6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium ChemAxon Molecular Weight 993.869 ChemAxon Monoisotopic Weight 993.217958875 ChemAxon SMILES CCCCC[C@@H](SCC=O)C\C=C\C(=O)SCCNC(=O)CCN[C@@H](O)C(=O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[n+]1cnc2c(N)ncnc12 ChemAxon Molecular Formula C33H54N7O18P3S2 ChemAxon Polar Surface Area (PSA) 379.65 ChemAxon Refractivity 228.12 ChemAxon Polarizability 94.77 ChemAxon Rotatable Bond Count 31 ChemAxon H Bond Acceptor Count 19 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.71 ChemAxon pKa (strongest basic) 7.09 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936758 PubChem Substance 46508209 PDB MDE BE0001961 2,4-dienoyl-CoA reductase [NADPH] Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2,4-dienoyl-CoA reductase [NADPH] Energy production and conversion Catalyzes the NADP-dependent reduction of 2,4-dienoyl- CoA to yield trans-2- enoyl-CoA fadH None 6.55 72679.0 Escherichia coli (strain K12) GenBank Gene Database U93405 GenBank Protein Database 2584857 UniProtKB P42593 UniProt Accession FADH_ECOLI 2,4-dienoyl coenzyme A reductase EC 1.3.1.34 >2,4-dienoyl-CoA reductase [NADPH] MSYPSLFAPLDLGFTTLKNRVLMGSMHTGLEEYPDGAERLAAFYAERARHGVALIVSGGI APDLTGVGMEGGAMLNDASQIPHHRTITEAVHQEGGKIALQILHTGRYSYQPHLVAPSAL QAPINRFVPHELSHEEILQLIDNFARCAQLAREAGYDGVEVMGSEGYLINEFLTLRTNQR SDQWGGDYRNRMRFAVEVVRAVRERVGNDFIIIYRLSMLDLVEDGGTFAETVELAQAIEA AGATIINTGIGWHEARIPTIATPVPRGAFSWVTRKLKGHVSLPLVTTNRINDPQVADDIL SRGDADMVSMARPFLADAELLSKAQSGRADEINTCIGCNQACLDQIFVGKVTSCLVNPRA CHETKMPILPAVQKKNLAVVGAGPAGLAFAINAAARGHQVTLFDAHSEIGGQFNIAKQIP GKEEFYETLRYYRRMIEVTGVTLKLNHTVTADQLQAFDETILASGIVPRTPPIDGIDHPK VLSYLDVLRDKAPVGNKVAIIGCGGIGFDTAMYLSQPGESTSQNIAGFCNEWGIDSSLQQ AGGLSPQGMQIPRSPRQIVMLQRKASKPGQGLGKTTGWIHRTTLLSRGVKMIPGVSYQKI DDDGLHVVINGETQVLAVDNVVICAGQEPNRALAQPLIDSGKTVHLIGGCDVAMELDARR AIAQGTRLALEI >2019 bp ATGAGCTACCCGTCGCTGTTCGCCCCGCTGGATTTAGGTTTTACCACGTTAAAAAACCGC GTGTTGATGGGCTCAATGCACACCGGGCTGGAGGAATACCCGGACGGTGCCGAGCGGCTG GCAGCGTTTTATGCCGAACGCGCCCGTCACGGCGTGGCGCTGATTGTCAGCGGCGGCATT GCACCAGATTTAACAGGCGTTGGCATGGAAGGTGGCGCAATGCTCAACGACGCCAGCCAG ATCCCACACCATCGCACCATTACCGAAGCGGTACATCAGGAAGGCGGCAAAATAGCCCTG CAAATTTTGCATACCGGGCGCTACAGCTACCAACCGCATCTGGTCGCCCCGTCCGCATTG CAGGCCCCCATCAACCGTTTCGTGCCCCATGAGTTAAGCCATGAAGAGATCCTGCAACTG ATCGACAATTTCGCCCGCTGCGCGCAACTGGCGCGGGAGGCAGGATACGACGGTGTAGAG GTGATGGGTTCCGAAGGGTATTTGATCAACGAATTTCTGACGCTGCGCACCAATCAGCGT AGTGACCAGTGGGGCGGCGATTACCGCAACCGGATGCGATTTGCCGTAGAAGTAGTGCGT GCGGTGCGCGAACGCGTCGGCAACGACTTCATTATTATCTACCGACTGTCGATGCTCGAC CTGGTCGAAGACGGCGGGACTTTTGCCGAAACGGTAGAGCTGGCGCAGGCCATTGAAGCG GCGGGCGCGACCATTATCAACACCGGCATTGGCTGGCATGAAGCACGTATTCCGACCATT GCCACGCCCGTGCCGCGCGGCGCATTTAGCTGGGTCACGCGCAAACTGAAAGGCCACGTC TCGCTGCCGCTGGTAACCACCAACCGGATTAACGATCCGCAGGTTGCCGACGATATTCTC TCGCGCGGCGATGCCGATATGGTATCGATGGCGCGACCGTTTCTTGCTGATGCGGAGCTG CTGTCAAAAGCGCAATCGGGACGAGCCGATGAGATCAACACTTGTATTGGCTGCAATCAG GCCTGTCTCGATCAAATCTTCGTTGGCAAAGTCACCTCGTGCCTGGTGAATCCTCGCGCC TGCCACGAAACCAAAATGCCAATCCTTCCCGCCGTGCAGAAAAAAAATCTGGCGGTGGTC GGTGCGGGACCTGCTGGGCTGGCGTTTGCCATTAACGCGGCGGCGCGTGGGCATCAGGTA ACATTGTTTGACGCTCATAGCGAGATTGGCGGGCAGTTTAATATCGCCAAACAGATCCCC GGCAAAGAGGAGTTTTACGAAACGCTGCGCTATTACCGCCGGATGATCGAAGTGACGGGC GTGACGCTAAAACTCAATCACACCGTGACGGCGGATCAGTTACAGGCTTTCGATGAAACG ATCCTCGCCAGTGGGATCGTGCCGCGCACTCCGCCCATCGACGGGATCGATCATCCGAAG GTATTGAGTTATCTCGATGTACTGCGCGACAAAGCGCCGGTTGGCAACAAAGTTGCCATC ATCGGTTGTGGCGGGATTGGTTTTGATACGGCGATGTATTTAAGTCAGCCGGGCGAATCC ACCAGCCAGAATATCGCCGGGTTCTGTAATGAATGGGGGATCGACAGTAGCCTACAACAG GCTGGTGGCTTAAGCCCGCAGGGAATGCAGATCCCCCGTAGCCCACGGCAGATTGTGATG CTCCAGCGCAAAGCCAGCAAACCAGGACAGGGGTTAGGCAAAACCACCGGCTGGATCCAT CGCACCACCCTGCTCTCGCGGGGTGTGAAAATGATCCCAGGCGTAAGTTATCAGAAGATT GACGATGACGGGCTGCATGTGGTGATCAACGGCGAAACGCAGGTATTAGCAGTGGACAAT GTGGTGATCTGCGCAGGGCAAGAGCCAAACCGCGCGCTGGCGCAACCGCTGATTGATAGC GGGAAAACGGTGCATTTAATTGGCGGCTGCGATGTGGCTATGGAGCTGGACGCACGACGG GCAATTGCCCAGGGAACACGGCTGGCGCTGGAGATTTAA PF00070 Pyr_redox PF07992 Pyr_redox_2 PF00724 Oxidored_FMN function catalytic activity function oxidoreductase activity function disulfide oxidoreductase activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 1.7 ALOGPS logS -5.8 ALOGPS Water Solubility 6.55e-04 g/l ALOGPS logP 4.16 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzenolate ChemAxon Molecular Weight 361.804 ChemAxon Monoisotopic Weight 361.085613797 ChemAxon SMILES NC(=[NH2+])c1cc2nc(nc2cc1Cl)C1=CC=CC(C2=CC=CC=C2)=C1[O-] ChemAxon Molecular Formula C20H14ClN4O ChemAxon Polar Surface Area (PSA) 100.45 ChemAxon Refractivity 134.44 ChemAxon Polarizability 38.76 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.37 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5326667 PubChem Substance 46508259 PDB 762 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 1.74 ALOGPS logS -1.6 ALOGPS Water Solubility 4.48e+00 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name 6-nitroindazole ChemAxon Traditional IUPAC Name 6-nitroindazole ChemAxon Molecular Weight 162.1256 ChemAxon Monoisotopic Weight 162.030351387 ChemAxon SMILES [O-][N+](=O)c1ccc2cnnc2c1 ChemAxon Molecular Formula C7H4N3O2 ChemAxon Polar Surface Area (PSA) 71.6 ChemAxon Refractivity 42.82 ChemAxon Polarizability 14.12 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 0.99 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 24239 PubChem Substance 46504479 PDB 6NI BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental logP 1.9 ALOGPS logS -1.5 ALOGPS Water Solubility 4.76e+00 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name 5-nitroindazole ChemAxon Traditional IUPAC Name 5-nitroindazole ChemAxon Molecular Weight 162.1256 ChemAxon Monoisotopic Weight 162.030351387 ChemAxon SMILES [O-][N+](=O)c1ccc2nncc2c1 ChemAxon Molecular Formula C7H4N3O2 ChemAxon Polar Surface Area (PSA) 71.6 ChemAxon Refractivity 42.82 ChemAxon Polarizability 14.09 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 1.03 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 21501 PubChem Substance 46505588 PDB 5NI BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental logP 1.97 ALOGPS logS -4.8 ALOGPS Water Solubility 1.11e-02 g/l ALOGPS logP 0.48 ChemAxon Molecular Weight 656.7248 ChemAxon Monoisotopic Weight 656.284614276 ChemAxon SMILES Cc1c2Cc3nc(Cc4nc(Cc5nc(Cc(n2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O ChemAxon Molecular Formula C36H40N4O8 ChemAxon Polar Surface Area (PSA) 200.76 ChemAxon Refractivity 173.57 ChemAxon Polarizability 72.55 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.78 ChemAxon pKa (strongest basic) 5.38 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 28421 PubChem Compound 440776 PubChem Substance 46508056 KEGG Compound C05769 PDB 1CP BE0001629 Uroporphyrinogen decarboxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Uroporphyrinogen decarboxylase Coenzyme transport and metabolism Uroporphyrinogen III = coproporphyrinogen + 4 CO(2) UROD 1p34 Cytoplasm None 6.06 40787.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12591 GenAtlas UROD GeneCards UROD GenBank Gene Database M14016 GenBank Protein Database 340181 UniProtKB P06132 UniProt Accession DCUP_HUMAN EC 4.1.1.37 UPD URO-D >Uroporphyrinogen decarboxylase MEANGLGPQGFPELKNDTFLRAAWGEETDYTPVWCMRQAGRYLPEFRETRAAQDFFSTCR SPEACCELTLQPLRRFPLDAAIIFSDILVVPQALGMEVTMVPGKGPSFPEPLREEQDLER LRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWTLMTYMVEGGGSSTMAQAKRW LYQRPQASHQLLRILTDALVPYLVGQVVAGAQALQLFESHAGHLGPQLFNKFALPYIRDV AKQVKARLREAGLAPVPMIIFAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVT LQGNLDPCALYASEEEIGQLVKQMLDDFGPHRYIANLGHGLYPDMDPEHVGAFVDAVHKH SRLLRQN >1104 bp ATGGAAGCGAATGGGTTGGGACCTCAGGGTTTTCCGGAGCTGAAGAATGACACATTCCTG CGAGCAGCTTGGGGAGAGGAAACAGACTACACTCCCGTTTGGTGCATGCGCCAGGCAGGC CGTTACTTACCAGAGTTTAGGGAAACCCGGGCTGCCCAGGACTTTTTCAGCACGTGTCGC TCTCCTGAGGCCTGCTGTGAACTGACTCTGCAGCCACTGCGTCGCTTCCCTCTGGATGCT GCCATCATTTTCTCCGACATCCTTGTTGTACCCCAGGCACTGGGCATGGAGGTGACCATG GTACCTAGCAAAGGACCCAGCTTCCCAGAGCCATTAAGAGAAGAGCAGGACCTAGAAGCG CTACGGGATCCAGAAGTGGTAGCCTCTGAGCTAGGCTATGTGTTCCAAGCCATCACCCTT ACCCGACAACGACTGGCTGGACGTGTGCCGCTGATTGGCTTTGCTGGTGCCCCATGGACC CTGATGACATACATGGTTGAGGGTGGTGGCTCAAGCACCATGGCTCAGGCCAAGCGCTGG CTCTATCAGAGACCTCAGGCTAGTCACCAGCTGCTTCGCATCCTCACTGATGCTCTGGTC CCATATCTGGTAGGACAAGTGGTGGCTGGTGCCCAGGCATTGCAGCTGTTTGAGTCCCAT GCAGGGCATCTTGGCCCACAGCTCTTCAACAAGTTTGCACTGCCTTACATCCGTGATGTG GCCAAGCAAGTGAAGGCCAGGTTGCGGGAGGCAGGCCTGGCACCAGTGCCCATGATCATC TTTGCTAAGGATGGGCATTTTGCCCTGGAGGAGCTGGCCCAAGCTGGCTATGAGGTGGTT GGGCTTGACTGGACAGTGGCCCCAAAGAAAGCCCGGGAGTGTGTGGGGAAGACGGTGACA TTGCAGGGCAACTTGGACCCCTGTGCCTTGTATGCATCTGAGGAGGAGATCGGGCAGTTG GTGAAGCAGATGCTGGATGACTTTGGACCACATCGCTACATTGCCAACTTGGGCCATGGG CTTTATCCTGACATGGACCCAGAACATGTGGGCGCCTTTGTGGATGCTGTGCATAAACAC TCACGTCTGCTTCGACAGAACTGA PF01208 URO-D function lyase activity function carbon-carbon lyase activity function carboxy-lyase activity function uroporphyrinogen decarboxylase activity function catalytic activity process metabolism process cellular metabolism process heterocycle metabolism process porphyrin metabolism process porphyrin biosynthesis process physiological process "1
" experimental logP 11.22 ChemAxon Molecular Weight 2044.535 ChemAxon Monoisotopic Weight 2032.70802984 ChemAxon SMILES [Ta]1234567[Br][Ta]1189%10%11[Br][Ta]2112%12%13%14([Ta]33([Br]4)([Br]1)[Ta]821([Br][Ta]5931([Br]%12)([Br]6)[Br]%10)([Br]%13)([Br]%14)[Br]%11)[Br]7 ChemAxon Molecular Formula Br12Ta6 ChemAxon InChI InChI=1S/12Br.6Ta ChemAxon InChIKey InChIKey=CJVLLWDZYINSDB-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 104.82 ChemAxon Polarizability 21.2 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 19 ChemAxon Bioavailability 0 ChemAxon PubChem Substance 46506269 PDB TBR BE0004076 Calcium/calmodulin-dependent protein kinase type II subunit alpha Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calcium/calmodulin-dependent protein kinase type II subunit alpha Involved in ATP binding CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity) CAMK2A 5q32 Cell junction, synapse, presynaptic cell membrane (By similarity). Cell junction, synapse (By simila None 7.2 54029.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1460 GeneCards CAMK2A GenBank Gene Database AF145710 GenBank Protein Database 4836793 UniProtKB Q9UQM7 UniProt Accession KCC2A_HUMAN CaM kinase II subunit alpha CaM-kinase II alpha chain CaMK-II subunit alpha >Calcium/calmodulin-dependent protein kinase type II alpha chain MATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLERE ARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQIL EAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYL SPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTV TPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLK GAILTTMLATRNFSGGKSGGNKKSDGVKESSESTNTTIEDEDTKVRKQEIIKVTEQLIEA ISNGGFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIH LMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH >1437 bp ATGGCTACCATCACCTGCACCCGCTTCACGGAAGAGTACCAGCTCTTCGAGGAATTGGGC AAGGGAGCCTTCTCGGTGGTGCGAAGGTGTGTGAAGGTGCTGGCTGGCCAGGAGTATGCT GCCAAGATCATCAACACAAAGAAGCTGTCAGCCAGAGACCATCAGAAGCTGGAGCGTGAA GCCCGCATCTGCCGCCTGCTGAAGCACCCCAACATCGTCCGACTACATGACAGCATCTCA GAGGAGGGACACCACTACCTGATCTTCGACCTGGTCACTGGTGGGGAACTGTTTGAAGAT ATCGTGGCCCGGGAGTATTACAGTGAGGCGGATGCCAGTCACTGTATCCAGCAGATCCTG GAGGCTGTGCTGCACTGCCACCAGATGGGGGTGGTGCACCGGGACCTGAAGCCTGAGAAT CTGTTGCTGGCCTCCAAGCTCAAGGGTGCCGCAGTGAAGCTGGCAGACTTTGGCCTGGCC ATAGAGGTGGAGGGGGAGCAGCAGGCATGGTTTGGGTTTGCAGGGACTCCTGGATATCTC TCCCCAGAAGTGCTGCGGAAGGACCCGTACGGGAAGCCTGTGGACCTGTGGGCTTGTGGG GTCATCCTGTACATCCTGCTGGTTGGGTACCCCCCGTTCTGGGATGAGGACCAGCACCGC CTGTACCAGCAGATCAAAGCCGGCGCCTATGATTTCCCATCGCCGGAATGGGACACTGTC ACCCCGGAAGCCAAGGATCTGATCAATAAGATGCTGACCATTAACCCATCCAAACGCATC ACAGCTGCCGAAGCCCTTAAGCACCCCTGGATCTCGCACCGCTCCACCGTGGCATCCTGC ATGCACAGACAGGAGACCGTGGACTGCCTGAAGAAGTTCAATGCCAGGAGGAAACTGAAG GGAGCCATTCTCACCACGATGCTGGCCACCAGGAACTTCTCCGGAGGGAAGAGTGGGGGA AACAAGAAGAGCGATGGTGTGAAGGAATCCTCAGAGAGCACCAACACCACCATCGAGGAT GAAGACACCAAAGTGCGGAAACAGGAAATTATAAAAGTGACAGAGCAGCTGATTGAAGCC ATAAGCAATGGAGGTTTTGAGTCCTACACGAAGATGTGCGACCCTGGCATGACAGCCTTC GAACCTGAGGCCCTGGGGAACCTGGTTGAGGGCCTGGACTTCCATCGATTCTATTTTGAA AACCTGTGGTCCCGGAACAGCAAGCCCGTGCACACCACCATCCTGAATCCCCACATCCAC CTGATGGGCGACGAGTCAGCCTGCATCGCCTACATCCGCATCACGCAGTACCTGGACGCT GGCGGCATCCCACGCACCGCCCAGTCGGAGGAGACCCGTGTCTGGCACCGCCGGGACGGC AAATGGCAGATCGTCCACTTCCACAGATCTGGGGCGCCCTCCGTCCTGCCCCATTGA PF00069 Pkinase PF08332 CaMKII_AD function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation BE0004573 Ubiquitin-like modifier-activating enzyme 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ubiquitin-like modifier-activating enzyme 1 UBA1 Human UniProtKB P22314 UniProt Accession UBA1_HUMAN "1
" experimental logP 12.59 ChemAxon Molecular Weight 1043.02 ChemAxon Monoisotopic Weight 1043.249569554 ChemAxon SMILES Cc1ccn2c(c1)-c1cc(CC3=C(F)C(F)=C(C(F)=C3F)C3=C(F)C(F)=C(N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C(F)=C3F)ccn1[Ru++]2123N4C=CC=CC4=C4C=CC=CN14.C1=CN2C(C=C1)=C1C=CC=CN31 ChemAxon Molecular Formula C54H43F8N7Ru ChemAxon Polar Surface Area (PSA) 34.85 ChemAxon Refractivity 265.13 ChemAxon Polarizability 94.58 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.42 ChemAxon pKa (strongest basic) 6.55 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 14 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936446 PubChem Substance 46504814 PDB RFA BE0001246 Camphor 5-monooxygenase Pseudomonas putida # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Camphor 5-monooxygenase Secondary metabolites biosynthesis, transport and catabolism Involved in a camphor oxidation system camC None 5.08 46670.0 Pseudomonas putida GenBank Gene Database M12546 GenBank Protein Database 151115 UniProtKB P00183 UniProt Accession CPXA_PSEPU Camphor 5-monooxygenase EC 1.14.15.1 P450cam >Cytochrome P450-cam MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCN GGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVV GMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKY LTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAK RMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGR ILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLG QHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV >1248 bp ATGACGACTGAAACCATACAAAGCAACGCCAATCTTGCCCCTCTGCCACCCCATGTGCCA GAGCACCTGGTATTCGACTTCGACATGTACAATCCGTCGAATCTGTCTGCCGGCGTGCAG GAGGCCTGGGCAGTTCTGCAAGAATCAAACGTACCGGATCTGGTGTGGACTCGCTGCAAC GGCGGACACTGGATCGCCACTCGCGGCCAACTGATCCGTGAGGCCTATGAAGATTACCGC CACTTTTCCAGCGAGTGCCCGTTCATCCCTCGTGAAGCCGGCGAAGCCTACGACTTCATT CCCACCTCGATGGATCCGCCCGAGCAGCGCCAGTTTCGTGCGCTGGCCAACCAAGTGGTT GGCATGCCGGTGGTGGATAAGCTGGAGAACCGGATCCAGGAGCTGGCCTGCTCGCTGATC GAGAGCCTGCGCCCGCAAGGACAGTGCAACTTCACCGAGGACTACGCCGAACCCTTCCCG ATACGCATCTTCATGCTGCTCGCAGGTCTACCGGAAGAAGATATCCCGCACTTGAAATAC CTAACGGATCAGATGACCCGTCCGGATGGCAGCATGACCTTCGCAGAGGCCAAGGAGGCG CTCTACGACTATCTGATACCGATCATCGAGCAACGCAGGCAGAAGCCGGGAACCGACGCT ATCAGCATCGTTGCCAACGGCCAGGTCAATGGGCGACCGATCACCAGTGACGAAGCCAAG AGGATGTGTGGCCTGTTACTGGTCGGCGGCCTGGATACGGTGGTCAATTTCCTCAGCTTC AGCATGGAGTTCCTGGCCAAAAGCCCGGAGCATCGCCAGGAGCTGATCGAGCGTCCCGAG CGTATTCCAGCCGCTTGCGAGGAACTACTCCGGCGCTTCTCGCTGGTTGCCGATGGCCGC ATCCTCACCTCCGATTACGAGTTTCATGGCGTGCAACTGAAGAAAGGTGACCAGATCCTG CTACCGCAGATGCTGTCTGGCCTGGATGAGCGCGAAAACGCCTGCCCGATGCACGTCGAC TTCAGTCGCCAAAAGGTTTCACACACCACCTTTGGCCACGGCAGCCATCTGTGCCTTGGC CAGCACCTGGCCCGCCGGGAAATCATCGTCACCCTCAAGGAATGGCTGACCAGGATTCCT GACTTCTCCATTGCCCCGGGTGCCCAGATTCAGCACAAGAGCGGCATCGTCAGCGGCGTG CAGGCACTCCCTCTGGTCTGGGATCCGGCGACTACCAAAGCGGTATAA PF00067 p450 function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 2.2 ALOGPS logS -5.3 ALOGPS Water Solubility 2.17e-03 g/l ALOGPS logP 4.08 ChemAxon IUPAC Name 2-{5-[amino(iminiumyl)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzen-1-olate ChemAxon Traditional IUPAC Name 2-{5-[amino(iminio)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzenolate ChemAxon Molecular Weight 381.4234 ChemAxon Monoisotopic Weight 381.172679173 ChemAxon SMILES C[C@@H]1CCCC[C@H]1OC1=CC=CC(c2nc3cc(F)c(cc3n2)C(N)=[NH2+])=C1[O-] ChemAxon Molecular Formula C21H22FN4O2 ChemAxon Polar Surface Area (PSA) 109.68 ChemAxon Refractivity 136.67 ChemAxon Polarizability 41.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.97 ChemAxon pKa (strongest basic) 8.36 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6102596 PubChem Substance 46509086 PDB CR9 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 2.39 ALOGPS logS -2.5 ALOGPS Water Solubility 7.57e-01 g/l ALOGPS logP 1.74 ChemAxon IUPAC Name 3-bromo-7-nitroindazole ChemAxon Traditional IUPAC Name 3-bromo-7-nitroindazole ChemAxon Molecular Weight 241.022 ChemAxon Monoisotopic Weight 239.940864002 ChemAxon SMILES [O-][N+](=O)c1cccc2c(Br)nnc12 ChemAxon Molecular Formula C7H3BrN3O2 ChemAxon InChI InChI=1S/C7H3BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H ChemAxon InChIKey InChIKey=CCYVFYFSJBZPAW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 71.6 ChemAxon Refractivity 51.29 ChemAxon Polarizability 17.55 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 1649 PubChem Substance 46507791 PDB INE BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis process physiological process BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental logP 2.48 ALOGPS logS -1.6 ALOGPS Water Solubility 4.78e+00 g/l ALOGPS logP 2.36 ChemAxon IUPAC Name 4-(4-chlorophenyl)imidazole ChemAxon Traditional IUPAC Name 4-(4-chlorophenyl)imidazole ChemAxon Molecular Weight 177.61 ChemAxon Monoisotopic Weight 177.021950909 ChemAxon SMILES ClC1=CC=C(C=C1)c1cncn1 ChemAxon Molecular Formula C9H6ClN2 ChemAxon Polar Surface Area (PSA) 25.78 ChemAxon Refractivity 47.95 ChemAxon Polarizability 17.53 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 2.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 448632 PubChem Substance 46505805 BindingDB 19475 PDB CPZ BE0003549 Cytochrome P450 2B6 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome P450 2B6 Secondary metabolites biosynthesis, transport and catabolism Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics CYP2B6 19q13.2 Endoplasmic reticulum membrane None 8.44 56277.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2615 GeneCards CYP2B6 GenBank Gene Database M29874 GenBank Protein Database 181296 UniProtKB P20813 UniProt Accession CP2B6_HUMAN CYPIIB6 P450 IIB1 >Cytochrome P450 2B6 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFRE KYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNR WKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIIC SIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQE INAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGT ETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFS DLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGAL KKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKI PPTYQIRFLPR >1476 bp ATGGAACTCAGCGTCCTCCTCTTCCTTGCACTCCTCACAGGACTCTTGCTACTCCTGGTT CAGCGCCACCCTAACACCCATGACCGCCTCCCACCAGGGCCCCGCCCTCTGCCCCTTTTG GGAAACCTTCTGCAGATGGATAGAAGAGGCCTACTCAAATCCTTTCTGAGGTTCCGAGAG AAATATGGGGACGTCTTCACGGTACACCTGGGACCGAGGCCCGTGGTCATGCTGTGTGGA GTAGAGGCCATACGGGAGGCCCTTGTGGACAAGGCTGAGGCCTTCTCTGGCCGGGGAAAA ATCGCCATGGTCGACCCATTCTTCCGGGGATATGGTGTGATCTTTGCCAATGGAAACCGC TGGAAGGTGCTTCGGCGATTCTCTGTGACCACTATGAGGGACTTCGGGATGGGAAAGCGG AGTGTGGAGGAGCGGATTCAGGAGGAGGCTCAGTGTCTGATAGAGGAGCTTCGGAAATCC AAGGGGGCCCTCATGGACCCCACCTTCCTCTTCCAGTCCATTACCGCCAACATCATCTGC TCCATCGTCTTTGGAAAACGATTCCACTACCAAGATCAAGAGTTCCTGAAGATGCTGAAC TTGTTCTACCAGACTTTTTCACTCATCAGCTCTGTATTCGGCCAGCTGTTTGAGCTCTTC TCTGGCTTCTTGAAATACTTTCCTGGGGCACACAGGCAAGTTTACAAAAACCTGCAGGAA ATCAATGCTTACATTGGCCACAGTGTGGAGAAGCACCGTGAAACCCTGGACCCCAGCGCC CCCAAGGACCTCATCGACACCTACCTGCTCCACATGGAAAAAGAGAAATCCAACGCACAC AGTGAATTCAGCCACCAGAACCTCAACCTCAACACGCTCTCGCTCTTCTTTGCTGGCACT GAGACCACCAGCACCACTCTCCGCTACGGCTTCCTGCTCATGCTCAAATACCCTCATGTT GCAGAGAGAGTCTACAGGGAGATTGAACAGGTGATTGGCCCACATCGCCCTCCAGAGCTT CATGACCGAGCCAAAATGCCATACACAGAGGCAGTCATCTATGAGATTCAGAGATTTTCC GACCTTCTCCCCATGGGTGTGCCCCACATTGTCACCCAACACACCAGCTTCCGAGGGTAC ATCATCCCCAAGGACACAGAAGTATTTCTCATCCTGAGCACTGCTCTCCATGACCCACAC TACTTTGAAAAACCAGACGCCTTCAATCCTGACCACTTTCTGGATGCCAATGGGGCACTG AAAAAGACTGAAGCTTTTATCCCCTTCTCCTTAGGGAAGCGGATTTGTCTTGGTGAAGGC ATCGCCCGTGCGGAATTGTTCCTCTTCTTCACCACCATCCTCCAGAACTTCTCCATGGCC AGCCCCGTGGCCCCAGAAGACATCGATCTGACACCCCAGGAGTGTGGTGTGGGCAAAATA CCCCCAACATACCAGATCCGCTTCCTGCCCCGCTGA PF00067 p450 function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 2.62 ALOGPS logS -2 ALOGPS Water Solubility 4.14e+00 g/l ALOGPS logP 1.93 ChemAxon Molecular Weight 428.352 ChemAxon Monoisotopic Weight 428.060071816 ChemAxon SMILES c1ccn2[Pt]3n4ccccc4-c4cccc(-c2c1)n34 ChemAxon Molecular Formula C15H11N3Pt ChemAxon InChI InChI=1S/C15H11N3.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;/h1-11H;/q-1;+1/b14-12+; ChemAxon InChIKey InChIKey=SHCZSDBLJSVYIT-UNGNXWFZSA-N ChemAxon Polar Surface Area (PSA) 14.79 ChemAxon Refractivity 74.98 ChemAxon Polarizability 27.77 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444486 PubChem Substance 46507377 ChemSpider 392408 PDB TPT BE0001790 Autolysin Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Autolysin Involved in N-acetylmuramoyl-L-alanine amidase activity Autolysins are involved in some important biological processes such as cell separation, cell-wall turnover, competence for genetic transformation, formation of the flagella and sporulation. Autolysin strictly depends on the presence of choline-containing cell walls for activity lytA Cytoplasmic None 4.99 36545.0 Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) GenBank Gene Database M13812 GenBank Protein Database 153695 UniProtKB P06653 UniProt Accession ALYS_STRPN Cell wall hydrolase EC 3.5.1.28 Mucopeptide aminohydrolase Murein hydrolase N-acetylmuramoyl-L-alanine amidase >Autolysin MEINVSKLRTDLPQVGVQPYRQVHAHSTGNPHSTVQNEADYHWRKDPELGFFSHIVGNGC IMQVGPVDNGAWDVGGGWNAETYAAVELIESHSTKEEFMTDYRLYIELLRNLADEAGLPK TLDTGSLAGIKTHEYCTNNQPNNHSDHVDPYPYLAKWGISREQFKHDIENGLTIETGWQK NDTGYWYVHSDGSYPKDKFEKINGTWYYFDSSGYMLADRWRKHTDGNWYWFDNSGEMATG WKKIADKWYYFNEEGAMKTGWVKYKDTWYYLDAKEGAMVSNAFIQSADGTGWYYLKPDGT LADKPEFTVEPDGLITVK >957 bp ATGGAAATTAATGTGAGTAAATTAAGAACAGATTTGCCTCAAGTCGGCGTGCAACCATAT AGGCAAGTACACGCACACTCAACTGGGAATCCGCATTCAACCGTACAGAATGAAGCGGAT TATCACTGGCGGAAAGACCCAGAATTAGGTTTTTTCTCGCACATTGTTGGGAACGGTTGC ATCATGCAGGTAGGACCTGTTGATAATGGTGCCTGGGACGTTGGGGGCGGTTGGAATGCT GAGACCTATGCAGCGGTTGAACTGATTGAAAGCCATTCAACCAAAGAAGAGTTCATGACG GACTACCGCCTTTATATCGAACTCTTACGCAATCTAGCAGATGAAGCAGGTTTGCCGAAA ACGCTTGATACAGGGAGTTTAGCTGGAATTAAAACGCACGAGTATTGCACGAATAACCAA CCAAACAACCACTCAGACCACGTTGACCCTTATCCATATCTTGCTAAATGGGGCATTAGC CGTGAGCAGTTTAAGCATGATATTGAGAACGGCTTGACGATTGAAACAGGCTGGCAGAAG AATGACACTGGCTACTGGTACGTACATTCAGACGGCTCTTATCCAAAAGACAAGTTTGAG AAAATCAATGGCACTTGGTACTACTTTGACAGTTCAGGCTATATGCTTGCAGACCGCTGG AGGAAGCACACAGACGGCAACTGGTACTGGTTCGACAACTCAGGCGAAATGGCTACAGGC TGGAAGAAAATCGCTGATAAGTGGTACTATTTCAACGAAGAAGGTGCCATGAAGACAGGC TGGGTCAAGTACAAGGACACTTGGTACTACTTAGACGCTAAAGAAGGCGCCATGGTATCA AATGCCTTTATCCAGTCAGCGGACGGAACAGGCTGGTACTACCTCAAACCAGACGGAACA CTGGCAGACAGGCCAGAATTCACAGTAGAGCCAGATGGCTTGATTACAGTAAAATAA PF01510 Amidase_2 PF01473 CW_binding_1 function N-acetylmuramoyl-L-alanine amidase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides process macromolecule metabolism process carbohydrate metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process peptidoglycan catabolism process physiological process process metabolism BE0002637 Truncated transposase Escherichia coli unknown Truncated transposase Involved in nucleic acid binding Cytoplasmic None 10.03 50491.0 Escherichia coli GenBank Gene Database U15572 UniProtKB Q46730 UniProt Accession Q46730_ECOLX >Truncated transposase MITSALHRAADWAKSVFSSAALGDPRRTARLVNVAAQLAKYSGKSITISSEGSEAMQEGA YRFIRNPNVSAEAIRKAGAMQTVKLAQEFPELLAIEDTTSLSYRHQVAEELGKLGSIQDK SRGWWVHSVLLLEATTFRTVGLLHQEWWMRPDDPADADEKESGKWLAAAATSRLRMGSMM SNVIAVCDREADIHAYLQDKLAHNERFVVRSKHPRKDVESGLYLYDHLKNQPELGGYQIS IPQKGVVDKRGKRKNRPARKASLSLRSGRITLKQGNITLNAVLAEEINPPKGETPLKWLL LTSEPVESLAQALRVIDIYTHRWRIEEFHKAWKTGAGAERQRMEEPDNLERMVSILSFVA VRLLQLRESFTLPQALRAQGLLKEAEHVESQSAETVLTPDECQLLGYLDKGKRKRKEKAG SLQWAYMAIARLGGFMDSKRTGIASWGALW >1353 bp ATGATAACTTCTGCTCTTCATCGTGCGGCCGACTGGGCTAAATCTGTGTTCTCTTCGGCG GCGCTGGGTGATCCTCGCCGTACTGCCCGCTTGGTTAACGTCGCCGCCCAATTGGCAAAA TATTCTGGTAAATCAATAACCATCTCATCAGAGGGTAGTGAAGCCATGCAGGAAGGCGCT TACCGATTTATCCGCAATCCCAACGTTTCTGCCGAGGCGATCAGAAAGGCTGGCGCCATG CAAACAGTCAAGTTGGCTCAGGAGTTTCCCGAACTGCTGGCCATTGAGGACACCACCTCT TTGAGTTATCGCCACCAGGTCGCCGAAGAGCTTGGCAAGCTGGGCTCTATTCAGGATAAA TCCCGCGGATGGTGGGTTCACTCCGTTCTCTTGCTCGAGGCCACCACATTCCGCACCGTA GGATTACTGCATCAGGAGTGGTGGATGCGCCCGGATGACCCTGCCGATGCGGATGAAAAG GAGAGTGGCAAATGGCTGGCAGCGGCCGCAACTAGCCGGTTACGCATGGGCAGCATGATG AGCAACGTGATTGCGGTCTGTGACCGCGAAGCCGATATTCATGCTTATCTGCAGGACAAA CTGGCGCATAACGAGCGCTTCGTGGTGCGCTCCAAGCACCCACGCAAGGACGTAGAGTCT GGGTTGTATCTGTACGACCATCTGAAGAACCAACCGGAGTTGGGTGGCTATCAGATCAGC ATTCCGCAAAAGGGCGTGGTGGATAAACGCGGTAAACGTAAAAATCGACCAGCCCGCAAG GCGAGCTTGAGCCTGCGCAGTGGGCGCATCACGCTAAAACAGGGGAATATCACGCTCAAC GCGGTGCTGGCCGAGGAGATTAACCCGCCCAAGGGTGAGACCCCGTTGAAATGGTTGTTG CTGACCAGCGAACCGGTCGAGTCGCTAGCCCAAGCCTTGCGCGTCATCGACATTTATACC CATCGCTGGCGGATCGAGGAGTTCCATAAGGCATGGAAAACCGGAGCAGGAGCCGAGAGG CAACGCATGGAGGAGCCGGATAATCTGGAGCGGATGGTCTCGATCCTCTCGTTTGTTGCG GTCAGGCTGTTACAGCTCAGAGAAAGCTTCACGCTGCCGCAAGCACTCAGGGCGCAAGGG CTGCTAAAGGAAGCGGAACACGTAGAAAGCCAGTCCGCAGAAACGGTGCTGACCCCGGAT GAATGTCAGCTACTGGGCTATCTGGACAAGGGAAAACGCAAGCGCAAAGAGAAAGCAGGT AGCTTGCAGTGGGCTTACATGGCGATAGCTAGACTGGGCGGTTTTATGGACAGCAAGCGA ACCGGAATTGCCAGCTGGGGCGCCCTCTGGTAA PF01609 Transposase_11 PF02281 Transposase_Tn5 function catalytic activity function nucleic acid binding function DNA binding function transposase activity function binding process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA metabolism process DNA recombination process DNA transposition process physiological process "1
" experimental logP 2.64 ChemAxon Molecular Weight 480.51 ChemAxon Monoisotopic Weight 481.071469141 ChemAxon SMILES C1=CN(C=N1)[Ru++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31 ChemAxon Molecular Formula C23H19N6Ru ChemAxon InChI InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;; ChemAxon InChIKey InChIKey=GVITYPUIQGNBFS-BZKIHGKGSA-N ChemAxon Polar Surface Area (PSA) 37.54 ChemAxon Refractivity 120.37 ChemAxon Polarizability 42.28 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 4.27 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 7 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936282 PubChem Substance 46504467 PDB DRU BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 2.64 ChemAxon Molecular Weight 480.51 ChemAxon Monoisotopic Weight 481.071469141 ChemAxon SMILES C1=CN(C=N1)[Ru++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31 ChemAxon Molecular Formula C23H19N6Ru ChemAxon InChI InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;; ChemAxon InChIKey InChIKey=GVITYPUIQGNBFS-BZKIHGKGSA-N ChemAxon Polar Surface Area (PSA) 37.54 ChemAxon Refractivity 120.37 ChemAxon Polarizability 42.28 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 4.27 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 7 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936282 PubChem Substance 46506484 PDB LRU BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 2.64 ChemAxon Molecular Weight 569.67 ChemAxon Monoisotopic Weight 571.128598685 ChemAxon SMILES C1=CN(C=N1)[Os++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31 ChemAxon Molecular Formula C23H19N6Os ChemAxon InChI InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;; ChemAxon InChIKey InChIKey=IETGIFYQNXVTPU-BZKIHGKGSA-N ChemAxon Polar Surface Area (PSA) 37.54 ChemAxon Refractivity 120.37 ChemAxon Polarizability 42.28 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 4.27 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 7 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936698 PubChem Substance 46505008 PDB LOS BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental logP 2.64 ChemAxon Molecular Weight 569.67 ChemAxon Monoisotopic Weight 571.128598685 ChemAxon SMILES C1=CN(C=N1)[Os++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31 ChemAxon Molecular Formula C23H19N6Os ChemAxon InChI InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;; ChemAxon InChIKey InChIKey=IETGIFYQNXVTPU-BZKIHGKGSA-N ChemAxon Polar Surface Area (PSA) 37.54 ChemAxon Refractivity 120.37 ChemAxon Polarizability 42.28 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 4.27 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 7 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936698 PubChem Substance 46506857 PDB DOS BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function binding function copper ion binding function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy "1
" experimental logP 2.91 ALOGPS logS -4.3 ALOGPS Water Solubility 2.67e-02 g/l ALOGPS Molecular Weight 512.107 ChemAxon Monoisotopic Weight 509.93857418 ChemAxon SMILES O[N](=O)C1=CC(=C(C=C1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N](O)=O ChemAxon Molecular Formula C14H16Br2N4O7 ChemAxon InChI InChI=1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27) ChemAxon InChIKey InChIKey=BDKRZLSOYPYTKG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 179.5 ChemAxon Refractivity 104.49 ChemAxon Polarizability 39.61 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 13.48 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Substance 46505867 PDB BEL BE0001616 Oxygen-insensitive NAD(P)H nitroreductase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Oxygen-insensitive NAD(P)H nitroreductase Energy production and conversion Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. Capable of reducing nitrofurazone, quinones and the anti-tumor agent CB1954 (5- (aziridin-1-yl)-2,4-dinitrobenzamide). The reduction of CB1954 results in the generation of cytotoxic species nfnB None 6.16 23905.0 Escherichia coli (strain K12) GenBank Gene Database D25414 GenBank Protein Database 538227 UniProtKB P38489 UniProt Accession NFNB_ECOLI Dihydropteridine reductase EC 1.-.-.- EC 1.5.1.34 FMN-dependent nitroreductase >Oxygen-insensitive NAD(P)H nitroreductase MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARV AKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKG RKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLDAVPIEGFDAAILDAEFGLKE KGYTSLVVVPVGHHSVEDFNATLPKSRLPQNITLTEV >654 bp ATGGATATCATTTCTGTCGCCTTAAAGCGTCATTCCACTAAGGCATTTGATGCCAGCAAA AAACTTACCCCGGAACAGGCCGAGCAGATCAAAACGCTACTGCAATACAGCCCATCCAGC ACCAACTCCCAGCCGTGGCATTTTATTGTTGCCAGCACGGAAGAAGGTAAAGCGCGTGTT GCCAAATCCGCTGCCGGTAATTACGTGTTCAACGAGCGTAAAATGCTTGATGCCTCGCAC GTCGTGGTGTTCTGTGCAAAAACCGCGATGGACGATGTCTGGCTGAAGCTGGTTGTTGAC CAGGAAGATGCCGATGGCCGCTTTGCCACGCCGGAAGCGAAAGCCGCGAACGATAAAGGT CGCAAGTTCTTCGCTGATATGCACCGTAAAGATCTGCATGATGATGCAGAGTGGATGGCA AAACAGGTTTATCTCAACGTCGGTAACTTCCTGCTCGGCGTGGCGGCTCTGGGTCTGGAC GCGGTACCCATCGAAGGTTTTGACGCCGCCATCCTCGATGCAGAATTTGGTCTGAAAGAG AAAGGCTACACCAGTCTGGTGGTTGTTCCGGTAGGTCATCACAGCGTTGAAGATTTTAAC GCTACGCTGCCGAAATCTCGTCTGCCGCAAAACATCACCTTAACCGAAGTGTAA PF00881 Nitroreductase function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental logP 3.5 ALOGPS logS -4.9 ALOGPS Water Solubility 7.38e-03 g/l ALOGPS logP 2.34 ChemAxon IUPAC Name (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide ChemAxon Traditional IUPAC Name (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide ChemAxon Molecular Weight 533.473 ChemAxon Monoisotopic Weight 532.199453717 ChemAxon SMILES NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1)C1=CC=CC(Cl)=C1Cl ChemAxon Molecular Formula C25H32Cl2N7O2 ChemAxon InChI InChI=1S/C25H32Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H4,28,29,31)/t23-/m1/s1 ChemAxon InChIKey InChIKey=LQEJVHAIGZKLBA-HSZRJFAPSA-N ChemAxon Polar Surface Area (PSA) 137.09 ChemAxon Refractivity 150.75 ChemAxon Polarizability 56.1 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.72 ChemAxon pKa (strongest basic) 11.42 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 447945 PubChem Substance 46508945 BindingDB 50148008 PDB FRB BE0001029 Interleukin-2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Interleukin-2 Involved in interleukin-2 receptor binding Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimulate B-cells, monocytes, lymphokine- activated killer cells, natural killer cells, and glioma cells IL2 4q26-q27 Secreted protein None 7.95 17628.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6001 GenAtlas IL2 GeneCards IL2 GenBank Gene Database J00264 GenBank Protein Database 5729676 UniProtKB P60568 UniProt Accession IL2_HUMAN Aldesleukin IL-2 Interleukin-2 precursor T-cell growth factor TCGF >Interleukin-2 precursor MYRMQLLSCIALSLALVTNSAPTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRML TFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSE TTFMCEYADETATIVEFLNRWITFCQSIISTLT >462 bp ATGTACAGGATGCAACTCCTGTCTTGCATTGCACTAAGTCTTGCACTTGTCACAAACAGT GCACCTACTTCAAGTTCTACAAAGAAAACACAGCTACAACTGGAGCATTTACTGCTGGAT TTACAGATGATTTTGAATGGAATTAATAATTACAAGAATCCCAAACTCACCAGGATGCTC ACATTTAAGTTTTACATGCCCAAGAAGGCCACAGAACTGAAACATCTTCAGTGTCTAGAA GAAGAACTCAAACCTCTGGAGGAAGTGCTAAATTTAGCTCAAAGCAAAAACTTTCACTTA AGACCCAGGGACTTAATCAGCAATATCAACGTAATAGTTCTGGAACTAAAGGGATCTGAA ACAACATTCATGTGTGAATATGCTGATGAGACAGCAACCATTGTAGAATTTCTGAACAGA TGGATTACCTTTTGTCAAAGCATCATCTCAACACTGACTTGA PF00715 IL2 component extracellular region function growth factor activity function receptor binding function cytokine activity function hematopoietin/interferon-class (D200-domain) cytokine receptor binding function interleukin-2 receptor binding function signal transducer activity process response to stimulus process response to biotic stimulus process defense response process immune response "1
" experimental logP 3.8 ALOGPS logS -4.4 ALOGPS Water Solubility 2.39e-02 g/l ALOGPS logP 0.62 ChemAxon IUPAC Name 3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methylpyrrol-2-yl]methylidene}-5-{[(2E)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid ChemAxon Traditional IUPAC Name mesobiliverdin iv α ChemAxon Molecular Weight 585.6701 ChemAxon Monoisotopic Weight 585.271309936 ChemAxon SMILES CCC1=C(C)C(=O)N\C1=C\C1=N\C(=C/c2nc(\C=C3/NC(=O)C(C)=C3CC)c(CCC(O)=O)c2C)\C(C)=C1CCC(O)=O ChemAxon Molecular Formula C33H37N4O6 ChemAxon Polar Surface Area (PSA) 158.05 ChemAxon Refractivity 167.36 ChemAxon Polarizability 64.22 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.45 ChemAxon pKa (strongest basic) 6.01 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936957 PubChem Substance 46508213 PDB MBV BE0000595 Flavin reductase (NADPH) Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Flavin reductase (NADPH) Cell wall/membrane/envelope biogenesis Catalyzes electron transfer from reduced pyridine nucleotides to flavins as well as methylene blue, pyrroloquinoline quinone, riboflavin, or methemoglobin. Possible role in protecting cells from oxidative damage or in regulating iron metabolism. In the liver, converts biliverdin to bilirubin BLVRB 19q13.1-q13.2 Cytoplasm (Potential) None 7.76 21988.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1063 GenAtlas BLVRB GeneCards BLVRB GenBank Gene Database D26308 GenBank Protein Database 1384068 UniProtKB P30043 UniProt Accession BLVRB_HUMAN Biliverdin reductase B Biliverdin-IX beta-reductase BVR-B EC 1.3.1.24 EC 1.5.1.30 FLR FR GHBP Green heme-binding protein NADPH-dependent diaphorase NADPH-flavin reductase >Flavin reductase AVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADV DKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKV PPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDL GHFMLRCLTTDEYDGHSTYPSHQYQ >621 bp ATGGCCGTCAAGAAGATCGCGATCTTCGGCGCCACTGGCCAGACCGGGCTCACCACCCTG GCGCAGGCGGTGCAAGCAGGTTACGAAGTGACAGTGCTGGTGCGGGACTCCTCCAGGCTG CCATCAGAGGGGCCCCGGCCGGCCCACGTGGTAGTGGGAGATGTTCTGCAGGCAGCCGAT GTGGACAAGACCGTGGCTGGGCAGGACGCTGTCATCGTGCTGCTGGGCACCCGCAATGAC CTCAGTCCCACGACAGTGATGTCCGAGGGCGCCCGGAACATTGTGGCAGCCATGAAGGCT CATGGTGTGGACAAGGTCGTGGCCTGCACCTCGGCTTTCCTGCTCTGGGACCCTACCAAG GTGCCCCCACGACTGCAGGCTGTGACTGATGACCACATCCGGATGCACAAGGTGCTGCGG GAATCAGGCCTGAAGTACGTGGCTGTGATGCCGCCACACATAGGAGACCAGCCACTAACT GGGGCGTACACAGTGACCCTGGATGGACGAGGGCCCTCAAGGGTCATCTCCAAACATGAC CTGGGCCATTTCATGCTGCGCTGCCTCACCACCGATGAGTACGACGGACACAGCACCTAC CCCTCCCACCAGTACCAGTAG PF01370 Epimerase function catalytic activity function cofactor binding function coenzyme binding function NAD binding function binding process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide-sugar metabolism process physiological process "1
" experimental logP 3.89 ALOGPS logS -4.8 ALOGPS Water Solubility 1.03e-02 g/l ALOGPS logP 0.93 ChemAxon IUPAC Name 3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-pyrrol-5-yl]methylidene}-4-ethenyl-3-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methylpyrrol-2-yl)methylidene]-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid ChemAxon Traditional IUPAC Name 3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene}-4-ethenyl-3-methyl-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methylpyrrol-2-yl)methylidene]-4-methyl-2-oxo-1H-pyrrol-3-yl]propanoic acid ChemAxon Molecular Weight 581.6383 ChemAxon Monoisotopic Weight 581.240009808 ChemAxon SMILES CC1=C(CCC(O)=O)C(=O)N\C1=C/c1nc(\C=C2/N\C(=C/C3=NC(=O)C(CCC(O)=O)=C3C)C(C=C)=C2C)c(C=C)c1C ChemAxon Molecular Formula C33H33N4O6 ChemAxon Polar Surface Area (PSA) 158.05 ChemAxon Refractivity 167.25 ChemAxon Polarizability 64.02 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.15 ChemAxon pKa (strongest basic) 5.56 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5839041 PubChem Substance 46506860 PDB BLV "1
" experimental logP 3.94 ALOGPS logS -4.7 ALOGPS Water Solubility 9.04e-03 g/l ALOGPS logP 3.6 ChemAxon IUPAC Name tetrabromo-1,2,3-benzotriazole ChemAxon Traditional IUPAC Name tetrabromo-1,2,3-benzotriazole ChemAxon Molecular Weight 433.7 ChemAxon Monoisotopic Weight 429.682572603 ChemAxon SMILES Brc1c(Br)c(Br)c2nnnc2c1Br ChemAxon Molecular Formula C6Br4N3 ChemAxon Polar Surface Area (PSA) 38.67 ChemAxon Refractivity 65.48 ChemAxon Polarizability 24.24 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 1694 PubChem Substance 46505214 BindingDB 11323 PDB TBS BE0001209 Casein kinase II subunit alpha Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase II subunit alpha Involved in protein kinase activity Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. The alpha and alpha' chains contain the catalytic site. Participates in Wnt signaling. CK2 phosphorylates 'Ser-392' of p53/TP53 following UV irradiation CSNK2A1 20p13 None 7.86 45144.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2457 GenAtlas CSNK2A1 GeneCards CSNK2A1 GenBank Gene Database J02853 GenBank Protein Database 598147 UniProtKB P68400 UniProt Accession CSK21_HUMAN CK II EC 2.7.11.1 >Casein kinase II subunit alpha MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINIT NNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTD FKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAE FYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYD QLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDF LDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPT PSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ >1176 bp ATGTCGGGACCCGTGCCAAGCAGGGCCAGAGTTTACACAGATGTTAATACACACAGACCT CGAGAATACTGGGATTACGAGTCACATGTGGTGGAATGGGGAAATCAAGATGACTACCAG CTGGTTCGAAAATTAGGCCGAGGTAAATACAGTGAAGTATTTGAAGCCATCAACATCACA AATAATGAAAAAGTTGTTGTTAAAATTCTCAAGCCAGTAAAAAAGAAGAAAATTAAGCGT GAAATAAAGATTTTGGAGAATTTGAGAGGAGGTCCCAACATCATCACACTGGCAGACATT GTAAAAGACCCTGTGTCACGAACCCCCGCCTTGGTTTTTGAACACGTAAACAACACAGAC TTCAAGCAATTGTACCAGACGTTAACAGACTATGATATTCGATTTTACATGTATGAGATT CTGAAGGCCCTGGATTATTGTCACAGCATGGGAATTATGCACAGAGATGTCAAGCCCCAT AATGTCATGATTGATCATGAGCACAGAAAGCTACGACTAATAGACTGGGGTTTGGCTGAG TTTTATCATCCTGGCCAAGAATATAATGTCCGAGTTGCTTCCCGATACTTCAAAGGTCCT GAGCTACTTGTAGACTATCAGATGTACGATTATAGTTTGGATATGTGGAGTTTGGGTTGT ATGCTGGCAAGTATGATCTTTCGGAAGGAGCCATTTTTCCATGGACATGACAATTATGAT CAGTTGGTGAGGATAGCCAAGGTTCTGGGGACAGAAGATTTATATGACTATATTGACAAA TACAACATTGAATTAGATCCACGTTTCAATGATATCTTGGGCAGACACTCTCGAAAGCGA TGGGAACGCTTTGTCCACAGTGAAAATCAGCACCTTGTCAGCCCTGAGGCCTTGGATTTC CTGGACAAACTGCTGCGATATGACCACCAGTCACGGCTTACTGCAAGAGAGGCAATGGAG CACCCCTATTTCTACACTGTTGTGAAGGACCAGGCTCGAATGGGTTCATCTAGCATGCCA GGGGGCAGTACGCCCGTCAGCAGCGCCAATATGATGTCAGGGATTTCTTCAGTGCCAACC CCTTCACCCCTTGGACCTCTGGCAGGCTCACCAGTGATTGCTGCTGCCAACCCCCTTGGG ATGCCTGTTCCAGCTGCCGCTGGCGCTCAGCAGTAA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "1
" experimental logP 4.67 ALOGPS logS -5.1 ALOGPS Water Solubility 7.24e-03 g/l ALOGPS logP 7.35 ChemAxon Molecular Weight 938.012 ChemAxon Monoisotopic Weight 937.0977803 ChemAxon SMILES OS(O)([O-])C1=CC=C(C=C1)C1=C2NC(C=C2)=C(C2=N\C(C=C2)=C(/c2ccc(n2)\C(=C2\C=CC1=N2)C1=CC=C(C=C1)S(O)(O)[O-])C1=CC=C(C=C1)S(O)(O)[O-])C1=CC=C(C=C1)S(O)(O)[O-] ChemAxon Molecular Formula C44H33N4O12S4 ChemAxon Polar Surface Area (PSA) 308.54 ChemAxon Refractivity 238.22 ChemAxon Polarizability 100.58 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 15 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 14.33 ChemAxon pKa (strongest basic) 5.15 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 9 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5289350 PubChem Substance 46505956 PDB SFP "1
" experimental logP 4.71 ALOGPS logS -4.3 ALOGPS Water Solubility 2.50e-02 g/l ALOGPS logP 5.95 ChemAxon IUPAC Name N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline ChemAxon Traditional IUPAC Name N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline ChemAxon Molecular Weight 449.5502 ChemAxon Monoisotopic Weight 449.232793899 ChemAxon SMILES CN(C)C1=CC=C(C=C1)c1nc2ccc(cc2n1)-c1nc2ccc(cc2n1)N1CCN(C)CC1 ChemAxon Molecular Formula C27H27N7 ChemAxon Polar Surface Area (PSA) 61.28 ChemAxon Refractivity 157.84 ChemAxon Polarizability 54.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 7.79 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 448202 PubChem Substance 46508638 PDB BBZ "1
" experimental logP 4.83 ALOGPS logS -5.3 ALOGPS Water Solubility 2.22e-03 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium ChemAxon Traditional IUPAC Name 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium ChemAxon Molecular Weight 454.5667 ChemAxon Monoisotopic Weight 454.248109612 ChemAxon SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(C)[n+](CC3=CC=C4C=CC(=CC4=C3)C(N)=N)c2c1 ChemAxon Molecular Formula C27H30N6O ChemAxon Polar Surface Area (PSA) 102.96 ChemAxon Refractivity 156.1 ChemAxon Polarizability 50.51 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 12.45 ChemAxon Physiological Charge 3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4470568 PubChem Substance 46506212 PDB 711 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental logP 5.05 ALOGPS logS -5 ALOGPS Water Solubility 9.34e-03 g/l ALOGPS logP 5.92 ChemAxon Molecular Weight 825.411 ChemAxon Monoisotopic Weight 824.379001846 ChemAxon SMILES CC[C@@]1(O)C[C@@H]2C[N@@](C1)CCc1c(nc3ccccc13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@H]1[C@]3(C[C@@]4(CC)C=CCN5CC[C@@]21[C@@H]45)OC(=O)N(CCCl)C3=O ChemAxon Molecular Formula C46H55ClN5O7 ChemAxon Polar Surface Area (PSA) 124.98 ChemAxon Refractivity 224.53 ChemAxon Polarizability 90.13 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.41 ChemAxon pKa (strongest basic) 8.88 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 10 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PDB KAR BE0000418 Calmodulin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calmodulin Involved in calcium ion binding Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases CALM1 14q24-q31 None 3.84 16707.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1442 GenAtlas CALM1 GeneCards CALM1 GenBank Gene Database J04046 GenBank Protein Database 179888 UniProtKB P62158 UniProt Accession CALM_HUMAN CaM >Calmodulin ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEEFVQMMTAK >450 bp ATGGCTGACCAGCTGACTGAGGAGCAGATTGCAGAGTTCAAGGAGGCCTTCTCCCTCTTT GACAAGGATGGAGATGGCACTATCACCACCAAGGAGTTGGGGACAGTGATGAGATCCCTG GGACAGAACCCCACTGAAGCAGAGCTGCAGGATATGATCAATGAGGTGGATGCAGATGGG AACGGGACCATTGACTTCCCGGAGTTCCTGACCATGATGGCCAGAAAGATGAAGGACACA GACAGTGAGGAGGAGATCCGAGAGGCGTTCCGTGTCTTTGACAAGGATGGGAATGGCTAC ATCAGCGCCGCAGAGCTGCGTCACGTAATGACGAACCTGGGGGAGAAGCTGACCGATGAG GAGGTGGATGAGATGATCAGGGAGGCTGACATCGATGGAGATGGCCAGGTCAATTATGAA GAGTTTGTACAGATGATGACTGCAAAGTGA PF00036 efhand function binding function ion binding function cation binding function calcium ion binding "1
" experimental (1s)-1-(0-Deazahypoxanthin-9-Yl)-1,4-Dideoxy-1,4-Imino-5-Methylthio-D-Ribitol 5'-Methylthio-Immucillin-H MT-ImmH logP -1 ALOGPS logS -2.7 ALOGPS Water Solubility 6.22e-01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2R,3S,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-1-ium ChemAxon Traditional IUPAC Name MT-immucillin-H ChemAxon Molecular Weight 296.345 ChemAxon Monoisotopic Weight 296.094311088 ChemAxon SMILES CSC[C@@H]1[NH2+][C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O ChemAxon Molecular Formula C12H16N4O3S ChemAxon InChI InChI=1S/C12H15N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8-,10-,11-/m0/s1 ChemAxon InChIKey InChIKey=SFMVQWXGRIIFDH-SEZOGAINSA-O ChemAxon Polar Surface Area (PSA) 115.71 ChemAxon Refractivity 83.76 ChemAxon Polarizability 30.17 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 7.86 ChemAxon pKa (strongest basic) 8.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936816 PubChem Substance 46506174 PDB MTI BE0000250 Purine nucleoside phosphorylase Human # Shi W, Ting LM, Kicska GA, Lewandowicz A, Tyler PC, Evans GB, Furneaux RH, Kim K, Almo SC, Schramm VL: Plasmodium falciparum purine nucleoside phosphorylase: crystal structures, immucillin inhibitors, and dual catalytic function. J Biol Chem. 2004 Apr 30;279(18):18103-6. Epub 2004 Feb 23. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/14982926 unknown Purine nucleoside phosphorylase Nucleotide transport and metabolism PNP 14q13.1 None 6.95 32118.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7892 GenAtlas NP GeneCards NP GenBank Gene Database X00737 GenBank Protein Database 35565 UniProtKB P00491 UniProt Accession PNPH_HUMAN EC 2.4.2.1 Inosine phosphorylase PNP >Purine nucleoside phosphorylase MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRST VPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGL NPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQ MGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSL ITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS >870 bp ATGGAGAACGGATACACCTATGAAGATTATAAGAACACTGCAGAATGGCTTCTGTCTCAT ACTAAGCACCGACCTCAAGTTGCAATAATCTGTGGTTCTGGATTAGGAGGTCTGACTGAT AAATTAACTCAGGCCCAGATCTTTGACTACAGTGAAATCCCCAACTTTCCTCGAAGTACA GTGCCAGGTCATGCTGGCCGACTGGTGTTTGGGTTCCTGAATGGCAGGGCCTGTGTGATG ATGCAGGGCAGGTTCCACATGTATGAAGGGTACCCACTCTGGAAGGTGACATTCCCAGTG AGGGTTTTCCACCTTCTGGGTGTGGACACCCTGGTAGTCACCAATGCAGCAGGAGGGCTG AACCCCAAGTTTGAGGTTGGAGATATCATGCTGATCCGTGACCATATCAACCTACCTGGT TTCAGTGGTCAGAACCCTCTCAGAGGGCCCAATGATGAAAGGTTTGGAGATCGTTTCCCT GCCATGTCTGATGCCTACGACCGGACTATGAGGCAGAGGGCTCTCAGTACCTGGAAACAA ATGGGGGAGCAACGTGAGCTACAGGAAGGCACCTATGTGATGGTGGCAGGCCCCAGCTTT GAGACTGTGGCAGAATGTCGTGTGCTGCAGAAGCTGGGAGCAGACGCTGTTGGCATGAGT ACAGTACCAGAAGTTATCGTTGCACGGCACTGTGGACTTCGAGTCTTTGGCTTCTCACTC ATCACTAACAAGGTCATCATGGATTATGAAAGCCTGGAGAAGGCCAACCATGAAGAAGTC TTAGCAGCTGGCAAACAAGCTGCACAGAAATTGGAACAGTTTGTCTCCATTCTTATGGCC AGCATTCCACTCCCTGACAAAGCCAGTTGA PF00896 Mtap_PNP function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function purine-nucleoside phosphorylase activity function catalytic activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process BE0003172 Purine nucleotide phosphorylase, putative Plasmodium falciparum (isolate 3D7) unknown Purine nucleotide phosphorylase, putative Involved in catalytic activity PFE0660c None 6.49 26858.0 Plasmodium falciparum (isolate 3D7) GenBank Gene Database AL929352 UniProtKB Q8I3X4 UniProt Accession Q8I3X4_PLAF7 EC 2.4.2.3 >Uridine phosphorylase, putative MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFL CVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHL LIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAV VEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKL ATKYA >738 bp TTAGGCATATTTGGTTGCTAATTTTGCACATGCTCCTAAGGCTATTTTAATCATATTTTC TAATTGGTGAGGAACTAAATTGTTGTCGAAATCCCCTTCGTCCCATTTGAATGGACATCC ATCAACAATAAGAATACCACCTGTTTTAACTTTTCTTAAGGTTCCAATAACCATAAGAGT GGCTAGTTCCATTTCAACAACAGCAGCATTAGCTTTAGAATAATCTTCTAATCTTGAAGG AATAATTTTATTGGGATAATACATATCTGATGAAACACTGATACCATTAAAAACTGGCAC ATTCAATTCTTGTGCACATTTATTTAAAGTATCATAAACATCAAAATCACCAACAGCTGG GAAATCTCCATGAATTAATAAATGAGATACTCTATCTTCCCTAACAGCTGCATTACATAT ACATATGTCACCTCTTTTTATTAAATCTGGTTGAAGAGATCCACATGAACCTGCACGAAT AATTACTTTAGCTCCATTTTGACATAATTCTTCAAAACATACAGCACATCCTGCTGAACC TACACCGTGACTAACACATAAAAATTTCTGACCCTTATAATGACATTCTACACTTTTGTA TTCTCTGTTGTATGCTAAATCAACATATGAATCACATACCACTTTTATCTTGTCGACTCT TCCTGGATCTCCTACAACTAAAACAACTGGTGTTATTTGTTCCTTGCTTATTTTTAAATG GCGTAAAAGATTATCCAT PF01048 PNP_UDP_1 function catalytic activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process physiological process "1
" experimental (8,12-Diethyl-3,8,13,17-Tetramethyl-7-Oxo-Porphyrinato-2,18-Dipropionic Acid)Iron(III) Molecular Weight 636.518 ChemAxon Monoisotopic Weight 636.203512415 ChemAxon SMILES CCc1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe@+3]35[N-]6C(=CC7=[N+]3C(=Cc1[n-]25)[C@](C)(CC)C7=O)C(C)=C(CCC(O)=O)C6=C4 ChemAxon Molecular Formula C34H36FeN4O5 ChemAxon InChI InChI=1S/C34H36N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q-1;+4/b23-13-,24-13-,25-14-,26-15-,27-15-,28-16-,29-14-,30-16-;/t34-;/m0./s1 ChemAxon InChIKey InChIKey=RGZSVPLUDSXBEC-GNLNAXQSSA-N ChemAxon Polar Surface Area (PSA) 107.19 ChemAxon Refractivity 170.09 ChemAxon Polarizability 71.56 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 3 ChemAxon Number of Rings 8 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Substance 46507326 PDB HIF "1
" experimental 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE logP 1.12 ALOGPS logS -4.3 ALOGPS Water Solubility 2.91e-02 g/l ALOGPS logP 0.77 ChemAxon IUPAC Name (2R)-2-(3-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate ChemAxon Traditional IUPAC Name (2R)-2-(3-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate ChemAxon Molecular Weight 444.216 ChemAxon Monoisotopic Weight 442.999107161 ChemAxon SMILES NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC(=CC(Br)=C1[O-])[C@@H](CC([O-])=O)C([O-])=O ChemAxon Molecular Formula C18H12BrN4O5 ChemAxon Polar Surface Area (PSA) 180.71 ChemAxon Refractivity 155.95 ChemAxon Polarizability 40.06 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.09 ChemAxon pKa (strongest basic) 10.74 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23646721 PubChem Substance 46504465 PDB 847 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental tungsten-molybdopterin W-molybdopterin cofactor logP -3.1 ChemAxon IUPAC Name magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten ChemAxon Traditional IUPAC Name magnesium bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten ChemAxon Molecular Weight 990.79 ChemAxon Monoisotopic Weight 989.897996389 ChemAxon SMILES [Mg++].[W].NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1.NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1 ChemAxon Molecular Formula C20H20MgN10O12P2S4W ChemAxon InChI InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;/p-8/t2*2-,3+,9-;;/m00../s1 ChemAxon InChIKey InChIKey=DMQGNSGNJQBKMK-QPNRVYIWSA-F ChemAxon Polar Surface Area (PSA) 173.19 ChemAxon Refractivity 98.01 ChemAxon Polarizability 33.73 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.2 ChemAxon pKa (strongest basic) 3.13 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 30402 PubChem Compound 46936218 PubChem Substance 46506611 ChemSpider 4573846 PDB PTT "1
" experimental This compound belongs to the 1,2,4,5-tetrasubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at for positions 1,2,4, and 5. 1,2,4,5-tetrasubstituted Imidazoles Organic Compounds Heterocyclic Compounds Azoles Imidazoles Dichlorobenzenes Pyridines and Derivatives Aryl Chlorides N-substituted Imidazoles Carbamic Acids and Derivatives Ethers Thioethers Polyamines Organochlorides 1,3-dichlorobenzene chlorobenzene aryl halide n-substituted imidazole benzene pyridine aryl chloride carbamic acid derivative polyamine thioether ether amine organohalogen organochloride organonitrogen compound logP 4.76 ALOGPS logS -5.1 ALOGPS Water Solubility 3.87e-03 g/l ALOGPS logP 4.86 ChemAxon IUPAC Name {5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate ChemAxon Traditional IUPAC Name capravirine ChemAxon Molecular Weight 451.369 ChemAxon Monoisotopic Weight 450.068402008 ChemAxon SMILES CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1 ChemAxon Molecular Formula C20H20Cl2N4O2S ChemAxon InChI InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27) ChemAxon InChIKey InChIKey=YQXCVAGCMNFUMQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 83.03 ChemAxon Refractivity 115.68 ChemAxon Polarizability 45.41 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.18 ChemAxon pKa (strongest basic) 5.53 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 1783 PubChem Substance 99444973 ChemSpider 1717 PDB S11 BE0001594 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.02 162044.0 HIV-1 GenBank Gene Database K03455 GenBank Protein Database 1906384 UniProtKB P04585 UniProt Accession POL_HV1H2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >2739 bp ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "1
" experimental This compound belongs to the 1,2,4,5-tetrasubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at for positions 1,2,4, and 5. 1,2,4,5-tetrasubstituted Imidazoles Organic Compounds Heterocyclic Compounds Azoles Imidazoles Imidazolyl Carboxylic Acids and Derivatives N-substituted Imidazoles Polyols Enolates Polyamines Carboxylic Acids Monoalkylamines imidazolyl carboxylic acid derivative n-substituted imidazole polyol carboxylic acid derivative polyamine carboxylic acid enolate amine primary aliphatic amine primary amine organonitrogen compound logP -2.7 ALOGPS logS -1.3 ALOGPS Water Solubility 1.04e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name 2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid ChemAxon Traditional IUPAC Name 4-methylidene-5-one ChemAxon Molecular Weight 199.2071 ChemAxon Monoisotopic Weight 199.095691297 ChemAxon SMILES C[C@H](N)C1=NC(C)=C(O)N1CC(O)=O ChemAxon Molecular Formula C8H13N3O3 ChemAxon InChI InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1 ChemAxon InChIKey InChIKey=GYCBVEGTLQBIBF-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 101.37 ChemAxon Refractivity 48.11 ChemAxon Polarizability 19.91 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.14 ChemAxon pKa (strongest basic) 8.09 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754076 PubChem Substance 46504801 PDB MDO "1
" experimental This compound belongs to the 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 1,2-Aminoalcohols Organic Compounds Organonitrogen Compounds Amines Alkanolamines Secondary Alcohols Primary Alcohols Polyamines Monoalkylamines polyamine primary alcohol primary amine primary aliphatic amine alcohol logP -1.4 ALOGPS logS 0.88 ALOGPS Water Solubility 8.05e+02 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name (2R,3S)-2-aminobutane-1,3-diol ChemAxon Traditional IUPAC Name reduced threonine ChemAxon Molecular Weight 105.1356 ChemAxon Monoisotopic Weight 105.078978601 ChemAxon SMILES C[C@H](O)[C@H](N)CO ChemAxon Molecular Formula C4H11NO2 ChemAxon InChI InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m0/s1 ChemAxon InChIKey InChIKey=MUVQIIBPDFTEKM-IUYQGCFVSA-N ChemAxon Polar Surface Area (PSA) 66.48 ChemAxon Refractivity 26.59 ChemAxon Polarizability 11.15 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.64 ChemAxon pKa (strongest basic) 9.3 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6579452 PubChem Substance 46506406 ChemSpider 4245518 PDB THO "1
" experimental This compound belongs to the 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 1,2-Aminoalcohols Organic Compounds Organonitrogen Compounds Amines Alkanolamines Thioethers Polyamines Primary Alcohols Monoalkylamines polyamine primary alcohol thioether primary amine primary aliphatic amine alcohol BPE logP -1.2 ALOGPS logS -0.72 ALOGPS Water Solubility 3.11e+01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name (2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol ChemAxon Traditional IUPAC Name S-propylamine-L-cysteine ChemAxon Molecular Weight 164.269 ChemAxon Monoisotopic Weight 164.098333834 ChemAxon SMILES NCCCSC[C@H](N)CO ChemAxon Molecular Formula C6H16N2OS ChemAxon InChI InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1 ChemAxon InChIKey InChIKey=RYOVYWMBACBGOD-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 72.27 ChemAxon Refractivity 45.87 ChemAxon Polarizability 19.22 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.1 ChemAxon pKa (strongest basic) 10.25 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 23644529 PubChem Substance 46508692 PDB BPE BE0000286 Arginase-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the 1,2-oxazinanes. These are compounds containing an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 2, respectively. 1,2-Oxazinanes Organic Compounds Heterocyclic Compounds Oxazinanes 1,2-Oxazinanes Secondary Alcohols 1,2-Diols Polyamines Primary Alcohols secondary alcohol 1,2-diol primary alcohol polyamine alcohol organonitrogen compound logP -1.9 ALOGPS logS 0.72 ALOGPS Water Solubility 7.83e+02 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol ChemAxon Traditional IUPAC Name tetrahydrooxazine ChemAxon Molecular Weight 149.1451 ChemAxon Monoisotopic Weight 149.068807845 ChemAxon SMILES OC[C@H]1ONC[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C5H11NO4 ChemAxon InChI InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1 ChemAxon InChIKey InChIKey=KHVCOYGKHDJPBZ-WDCZJNDASA-N ChemAxon Polar Surface Area (PSA) 81.95 ChemAxon Refractivity 42.58 ChemAxon Polarizability 13.86 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.94 ChemAxon pKa (strongest basic) 4.06 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449101 PubChem Substance 46505176 PDB OXZ BE0001219 Endoglucanase 5A Bacillus agaradhaerens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Endoglucanase 5A Carbohydrate transport and metabolism Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans cel5A Cytoplasmic None 3.96 44702.0 Bacillus agaradhaerens GenBank Gene Database AF067428 GenBank Protein Database 3193120 UniProtKB O85465 UniProt Accession GUN5_BACAG Alkaline cellulase EC 3.2.1.4 Endo-1,4-beta-glucanase 5A >Endoglucanase 5A MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERGEQVQLKGMSS HGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDI YVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPY AEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQV DYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAAL MPGANPTGGWTEAELSPSGTFVREKIRESASIPPSDPTPPSDPGEPDPTPPSDPGEYPAW DPNQIYTNEIVYHNGQLWQAKWWTQNQEPGDPYGPWEPLN >1203 bp ATGAAAAAGATAACTACTATTTTTGTCGTATTGCTTATGACAGTGGCGTTGTTCAGTATA GGAAACACGACTGCTGCTGATAATGATTCAGTTGTAGAAGAACATGGGCAATTAAGTATT AGTAACGGTGAATTAGTCAATGAACGAGGCGAACAAGTTCAGTTAAAAGGGATGAGTTCC CATGGTTTGCAATGGTACGGTCAATTTGTAAACTATGAAAGTATGAAATGGCTAAGAGAT GATTGGGGAATAAATGTATTCCGAGCAGCAATGTATACCTCTTCAGGAGGATATATTGAT GATCCATCAGTAAAGGAAAAAGTAAAAGAGGCTGTTGAAGCTGCGATAGACCTTGATATA TATGTGATCATTGATTGGCATATCCTTTCAGACAATGACCCAAATATATATAAAGAAGAA GCGAAGGATTTCTTTGATGAAATGTCAGAGTTGTATGGAGACTATCCGAATGTGATATAC GAAATTGCAAATGAACCGAATGGTAGTGATGTTACGTGGGGCAATCAAATAAAACCGTAT GCAGAGGAAGTCATTCCGATTATTCGTAACAATGACCCTAATAACATTATTATTGTAGGT ACAGGTACATGGAGTCAGGATGTCCATCATGCAGCTGATAATCAGCTTGCAGATCCTAAC GTCATGTATGCATTTCATTTTTATGCAGGGACACATGGTCAAAATTTACGAGACCAAGTA GATTATGCATTAGATCAAGGAGCAGCGATATTTGTTAGTGAATGGGGAACAAGTGCAGCT ACAGGTGATGGTGGCGTGTTTTTAGATGAAGCACAAGTGTGGATTGACTTTATGGATGAA AGAAATTTAAGCTGGGCCAACTGGTCTCTAACGCATAAAGATGAGTCATCTGCAGCGTTA ATGCCAGGTGCAAATCCAACTGGTGGTTGGACAGAGGCTGAACTATCTCCATCTGGTACA TTTGTGAGGGAAAAAATAAGAGAATCAGCATCTATTCCGCCAAGCGATCCAACACCGCCA TCTGATCCAGGAGAACCGGATCCAACGCCCCCAAGTGATCCAGGAGAGTATCCAGCATGG GATCCAAATCAAATTTACACAAATGAAATTGTGTACCATAACGGCCAGCTATGGCAAGCA AAATGGTGGACACAAAATCAAGAGCCAGGTGACCCGTACGGTCCGTGGGAACCACTCAAT TAA PF02839 CBM_5_12 PF00150 Cellulase component extracellular region function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function carbohydrate binding function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. 1,3-Dioxanes Organic Compounds Heterocyclic Compounds Dioxanes 1,3-Dioxanes Polyols Carbamic Acids and Derivatives Enolates Carboxylic Acids Polyamines Acetals polyol carbamic acid derivative acetal enolate carboxylic acid derivative ether carboxylic acid polyamine amine organonitrogen compound logP -0.87 ALOGPS logS -1.9 ALOGPS Water Solubility 5.02e+00 g/l ALOGPS logP -0.24 ChemAxon IUPAC Name (2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid ChemAxon Traditional IUPAC Name (2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid ChemAxon Molecular Weight 436.368 ChemAxon Monoisotopic Weight 436.132924242 ChemAxon SMILES [H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)NCCNC(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O ChemAxon Molecular Formula C16H24N2O12 ChemAxon InChI InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15-,16+ ChemAxon InChIKey InChIKey=HAVIIPIIAVTNFO-YBHVHWSKSA-N ChemAxon Polar Surface Area (PSA) 188.18 ChemAxon Refractivity 91.57 ChemAxon Polarizability 40.67 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.62 ChemAxon pKa (strongest basic) -3.8 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369593 PubChem Substance 99444050 PDB CPJ BE0001213 Serum amyloid P-component Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serum amyloid P-component Involved in unfolded protein binding Can interact with DNA and histones and may scavenge nuclear material released from damaged circulating cells. May also function as a calcium-dependent lectin APCS 1q21-q23 Secreted protein None 6.52 25387.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:584 GenAtlas APCS GeneCards APCS GenBank Gene Database D00097 GenBank Protein Database 220068 UniProtKB P02743 UniProt Accession SAMP_HUMAN 9.5S alpha-1-glycoprotein SAP Serum amyloid P-component precursor >Serum amyloid P-component precursor MNKPLLWISVLTSLLEAFAHTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYS DLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESS SGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWD SVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV >672 bp ATGAACAAGCCGCTGCTTTGGATCTCTGTCCTCACCAGCCTCCTGGAAGCCTTTGCTCAC ACAGACCTCAGTGGGAAGGTGTTTGTATTTCCTAGAGAATCTGTTACTGATCATGTAAAC TTGATCACACCGCTGGAGAAGCCTCTACAGAACTTTACCTTGTGTTTTCGAGCCTATAGT GATCTCTCTCGTGCCTACAGCCTCTTCTCCTACAATACCCAAGGCAGGGATAATGAGCTA CTAGTTTATAAAGAAAGAGTTGGAGAGTATAGTCTATACATTGGAAGACACAAAGTTACA TCCAAAGTTATCGAAAAGTTCCCGGCTCCAGTGCACATCTGTGTGAGCTGGGAGTCCTCA TCAGGTATTGCTGAATTTTGGATCAATGGGACACCTTTGGTGAAAAAGGGTCTGCGACAG GGTTACTTTGTGGAAGCTCAGCCCAAGATTGTCCTGGGGCAGGAACAGGATTCCTATGGG GGCAAGTTTGATAGGAGCCAGTCCTTTGTGGGAGAGATTGGGGATTTGTACATGTGGGAC TCTGTGCTGCCCCCAGAAAATATCCTGTCTGCCTATCAGGGTACCCCTCTCCCTGCCAAT ATCCTGGACTGGCAGGCTCTGAACTATGAAATCAGAGGATATGTCATCATCAAACCCTTG GTGTGGGTCTGA PF00354 Pentaxin "1
" experimental This compound belongs to the 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds. 1,3-Thiazines Organic Compounds Heterocyclic Compounds Thiazines 1,3-Thiazines Dicarboxylic Acids and Derivatives Thiophenes Secondary Carboxylic Acid Amides Carboxylic Acid Esters Hemiaminals Enolates Ethers Enamines Polyamines Carboxylic Acids Thioethers Aminals Aldehydes thiophene hemiaminal carboxylic acid ester carboxamide group secondary carboxylic acid amide thioether aminal carboxylic acid derivative enolate ether enamine carboxylic acid polyamine organonitrogen compound amine aldehyde DB00798 Gentamicin Increased risk of nephrotoxicity DB00955 Netilmicin Increased risk of nephrotoxicity DB01032 Probenecid Probenecid may increase the serum level of cephalothin. DB00684 Tobramycin Increased risk of nephrotoxicity logP 0.77 ALOGPS logS -4.2 ALOGPS Water Solubility 2.79e-02 g/l ALOGPS logP 0.13 ChemAxon IUPAC Name (2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Traditional IUPAC Name (2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Molecular Weight 398.454 ChemAxon Monoisotopic Weight 398.060627698 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(CC(=O)OC)CS1 ChemAxon Molecular Formula C16H18N2O6S2 ChemAxon InChI InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1 ChemAxon InChIKey InChIKey=UUWFGEKEQSCSMB-IAQYHMDHSA-N ChemAxon Polar Surface Area (PSA) 121.8 ChemAxon Refractivity 96.06 ChemAxon Polarizability 38.44 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.76 ChemAxon pKa (strongest basic) -2.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936680 PubChem Substance 46506959 PDB CEP BE0001755 Beta-lactamase Toho-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Toho-1 Defense mechanisms and antibiotic degradation Has strong cefotaxime-hydrolyzing activity bla Cytoplasmic None 9.6 31447.0 Escherichia coli GenBank Gene Database D37830 GenBank Protein Database 1037162 UniProtKB Q47066 UniProt Accession BLT1_ECOLX Beta-lactamase Toho-1 precursor EC 3.5.2.6 >Beta-lactamase Toho-1 precursor MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQ ILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTM TLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDP RDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGS GDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF >876 bp ATGATGACTCAGAGCATTCGCCGCTCAATGTTAACGGTGATGGCGACGCTACCCCTGCTA TTTAGCAGCGCAACGCTGCATGCGCAGGCGAACAGCGTGCAACAGCAGCTGGAAGCCCTG GAGAAAAGTTCGGGAGGTCGGCTTGGCGTTGCGCTGATTAACACCGCCGATAATTCGCAG ATTCTCTACCGTGCCGATGAACGTTTTGCGATGTGCAGTACCAGTAAGGTGATGGCGGCC GCGGCGGTGCTTAAACAGAGCGAGAGCGATAAGCACCTGCTAAATCAGCGCGTTGAAATC AAGAAGAGCGACCTGGTTAACTACAATCCCATTGCGGAGAAACACGTTAACGGCACGATG ACGCTGGCTGAGCTTGGCGCAGCGGCGCTGCAGTATAGCGACAATACTGCCATGAATAAG CTGATTGCCCATCTGGGTGGTCCCGATAAAGTGACGGCGTTTGCTCGCTCGTTGGGTGAT GAGACCTTCCGTCTGGACAGAACCGAGCCCACGCTCAATACCGCCATTCCAGGCGACCCG CGTGATACCACCACGCCGCTCGCGATGGCGCAGACCCTGAAAAATCTGACGCTGGGTAAA GCGCTGGCGGAAACTCAGCGGGCACAGTTGGTGACGTGGCTTAAGGGCAATACTACCGGT AGCGCGAGCATTCGGGCGGGTCTGCCGAAATCATGGGTAGTGGGCGATAAAACCGGCAGC GGAGATTATGGCACCACCAACGATATCGCGGTTATCTGGCCGGAAAACCACGCACCGCTG GTTCTGGTGACCTACTTTACCCAACCGGAGCAGAAGGCGGAAAGGCGTCGGGATATTCTG GCTGCGGCGGCGAAAATCGTAACCCACGGTTTCTGA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process BE0001349 D-alanyl-D-alanine carboxypeptidase Streptomyces sp. (strain R61) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-alanyl-D-alanine carboxypeptidase Involved in cell wall peptidoglycan synthesis Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e., a D-alanyl-D-alanine- terminated peptide), it becomes immobilized in the form of a long- lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP) Secreted protein None 6.03 42917.0 Streptomyces sp. (strain R61) GenBank Gene Database X05109 GenBank Protein Database 515050 UniProtKB P15555 UniProt Accession DAC_STRSR D-alanyl-D-alanine carboxypeptidase precursor DD- peptidase DD-carboxypeptidase EC 3.4.16.4 >D-alanyl-D-alanine carboxypeptidase precursor MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTALSQGAPGAMVR VDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNT YLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGV TNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTH ANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQ QWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNV NVLNTMARTLESAFCGKPTTAKLRSATSSATTVERHEDIAPGIARD >1221 bp ATGGTCTCAGGAACGGTGGGCAGAGGTACGGCGCTGGGCGCGGTGCTGTTGGCCCTCCTC GCAGTCCCCGCACAGGCCGGCACCGCCGCGGCCGCGGATCTGCCGGCACCCGACGACACC GGTCTGCAGGCGGTGCTGCACACGGCCCTTTCCCAGGGAGCCCCCGGTGCGATGGTGCGG GTCGACGACAACGGCACGATCCACCAGTTGTCGGAGGGAGTCGCCGACCGGGCCACCGGG CGTGCGATCACCACGACCGACCGGTTCCGCGTCGGCAGCGTCACCAAGAGCTTCTCCGCC GTGGTCCTGCTGCAACTGGTGGACGAGGGCAAGCTCGACCTGGACGCTTCGGTGAACACC TATCTGCCCGGGCTGCTGCCCGACGACCGGATCACCGTGCGTCAGGTGATGAGCCACCGC AGTGGGCTGTACGACTACACCAACGACATGTTCGCGCAGACGGTCCCGGGCTTCGAGTCC GTCCGCAACAAGGTCTTCAGCTACCAGGACCTGATCACCCTGTCCCTCAAGCACGGGGTC ACCAACGCACCGGGCGCGGCCTATTCATACTCCAACACGAACTTCGTCGTCGCGGGCATG CTCATCGAGAAGCTCACCGGCCACTCCGTGGCCACGGAGTACCAGAACCGCATCTTCACG CCGCTGAACCTGACCGACACCTTCTACGTGCACCCCGACACCGTCATCCCGGGCACCCAC GCCAACGGCTACCTCACGCCGGACGAGGCCGGTGGGGCCCTGGTCGACTCCACCGAGCAG ACGGTGTCGTGGGCGCAGAGCGCGGGCGCGGTCATCTCCAGCACGCAGGACCTGGACACG TTCTTCTCCGCGTTGATGAGCGGGCAGCTCATGTCCGCCGCGCAGCTCGCGCAGATGCAG CAGTGGACGACGGTCAACAGCACCCAGGGGTACGGCCTCGGCCTGCGCCGCCGTGACCTG TCCTGCGGTATCTCGGTGTACGGCCACACGGGCACCGTGCAGGGCTACTACACGTACGCC TTCGCCTCGAAGGACGGCAAGCGCAGCGTCACCGCGCTCGCCAACACCTCGAACAACGTG AACGTGCTGAACACGATGGCCCGCACGCTGGAATCCGCGTTCTGCGGCAAGCCGACGACC GCGAAGCTGCGCAGCGCGACCTCCTCGGCGACCACCGTGGAGCGCCACGAGGACATCGCG CCGGGTATCGCCCGCGACTGA PF00144 Beta-lactamase process response to chemical stimulus process response to drug process response to antibiotic process response to stimulus process response to abiotic stimulus "1
" experimental This compound belongs to the 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds. 1,3-Thiazines Organic Compounds Heterocyclic Compounds Thiazines 1,3-Thiazines Thiophenes Hemiaminals Secondary Carboxylic Acid Amides Enolates Thioethers Polyamines Enamines Carboxylic Acids Aminals Aldehydes thiophene hemiaminal secondary carboxylic acid amide carboxamide group thioether aminal carboxylic acid derivative polyamine enolate enamine carboxylic acid organonitrogen compound amine aldehyde logP 1.12 ALOGPS logS -3.9 ALOGPS Water Solubility 4.11e-02 g/l ALOGPS logP 0.86 ChemAxon IUPAC Name (2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Traditional IUPAC Name (2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Molecular Weight 340.418 ChemAxon Monoisotopic Weight 340.05514839 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(C)CS1 ChemAxon Molecular Formula C14H16N2O4S2 ChemAxon InChI InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1 ChemAxon InChIKey InChIKey=SFVACKBZMIZHCK-ZWNOBZJWSA-N ChemAxon Polar Surface Area (PSA) 95.5 ChemAxon Refractivity 85.02 ChemAxon Polarizability 33.42 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.89 ChemAxon pKa (strongest basic) -0.82 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287902 PubChem Substance 46507610 ChemSpider 4450179 PDB CED BE0000302 Beta-lactamase Staphylococcus aureus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in antibiotic degradation blaZ Cytoplasmic None 10.15 31350.0 Staphylococcus aureus GenBank Gene Database X04121 GenBank Protein Database 581568 UniProtKB P00807 UniProt Accession BLAC_STAAU Beta-lactamase precursor EC 3.5.2.6 Penicillinase >Beta-lactamase precursor MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFA YASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTY SDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKT LNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAF VYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF >846 bp TTGAAAAAGTTAATATTTTTAATTGTAATTGCTTTAGTTTTAAGTGCATGTAATTCAAAC AGTTCACATGCCAAAGAGTTAAATGATTTAGAAAAAAAATATAATGCTCATATTGGTGTT TATGCTTTAGATACTAAAAGTGGTAAGGAAGTAAAATTTAATTCAGATAAGAGATTTGCC TATGCTTCAACTTCAAAAGCGATAAATAGTGCTATTTTGTTAGAACAAGTACCTTATAAT AAGTTAAATAAAAAAGTACATATTAACAAAGATGATATAGTTGCTTATTCTCCTATTTTA GAAAAATATGTAGGAAAAGATATCACTTTAAAAGCACTTATTGAGGCTTCAATGACATAT AGTGATAATACAGCAAACAATAAAATTATAAAAGAAATCGGTGGAATCAAAAAAGTTAAA CAACGTCTAAAAGAACTAGGAGATAAAGTAACAAATCCAGTTAGATATGAGATAGAATTA AATTACTATTCACCAAAGAGCAAAAAAGATACTTCAACACCTGCTGCCTTCGGTAAGACC CTTAATAAACTTATCGCCAATGGAAAATTAAGCAAAGAAAACAAAAAATTCTTACTTGAT TTAATGTTAAATAATAAAAGCGGAGATACTTTAATTAAAGACGGTGTTCCAAAAGACTAT AAGGTTGCTGATAAAAGTGGTCAAGCAATAACATATGCTTCTAGAAATGATGTTGCTTTT GTTTATCCTAAGGGCCAATCTGAACCTATTGTTTTAGTCATTTTTACGAATAAAGACAAT AAAAGTGATAAGCCAAATGATAAGTTGATAAGTGAAACCGCCAAGAGTGTAATGAAGGAA TTTTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism BE0000576 Penicillin-binding protein 1A Clostridium perfringens (strain 13 / Type A) inhibitor # Powell JK, Young KD: Lysis of Escherichia coli by beta-lactams which bind penicillin-binding proteins 1a and 1b: inhibition by heat shock proteins. J Bacteriol. 1991 Jul;173(13):4021-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/2061284 yes Penicillin-binding protein 1A Cell wall/membrane/envelope biogenesis pbpA Cytoplasmic 30-52 9.09 75178.0 Clostridium perfringens (strain 13 / Type A) GenBank Gene Database BA000016 GenBank Protein Database 18145626 UniProtKB Q8XJ01 UniProt Accession PBPA_CLOPE >Penicillin-binding proteins 1A/1B MTERKREHKDRKQNKNSPKNQSKVTKFLKWFFIGILLLGITAVTVVGIYVLSIIRSSPEL DVQAIQSLNQPSILYDDQGNFMDNVITREQRYVVKSEEIPDNLKKAFVAIEDERFYEHKG IDIKRIFGVIASNIKGKLSGSNTVQGASTITQQLIKNAVLTNEVSYERKIKEMYLALELE KHLSKDEILTTYLNTIPMGGYQYGVSAAAQRFFSKNVSDLNLVECAYLGGLTQAPTSYDG LSEANKENPSRYLNRTKSVLFKMHELGYISSEQYNDAINEIDTNGIKFTPNNKLSKTNFE WFTRPAITQVKQDLMDKYKYTQEEVDKLIANGGLKIYTSMDRNLQNNVQKVLDDPNNYKA ITNNPNEKNEDGVYKLQASATIIDYKTGHVKALVGGRGEQPAMSHNRAYYDLKSIGSATK PLTVYGPAIDLGLGGAGSVVNDSPLSNKELSSTGYKDQPKNEYNSYRGPLTFREAIKISS NLAAIKVANEVGVSNSIAYGEKLGLVYGPHSRGISTTALGQFQNDPNNPDGGNTYTLASA FGVFGNNGVKTNAKLYTKVLDSHGNVILDTSTPEETKIFSPQASYIVYDMLKDQVESGSA KSAKFGNIPVAGKTGTTTGDKDYLFAGLTPYYSAAIWIGYDKPREMRTSSGTVTSPIFGK IMGLAHKDLQYKEVDNLVE >2040 bp ATGACTGAAAGAAAAAGAGAGCATAAAGATAGAAAGCAGAATAAAAATTCACCTAAAAAT CAATCGAAAGTAACAAAATTTTTGAAATGGTTCTTTATAGGGATTCTGCTTCTAGGGATA ACTGCCGTAACAGTAGTTGGAATTTACGTTCTTTCTATTATACGTTCATCTCCAGAGTTA GATGTTCAGGCAATTCAATCTCTAAATCAGCCATCCATTCTTTACGATGATCAGGGAAAC TTTATGGATAATGTTATAACTCGTGAACAACGTTATGTAGTTAAATCTGAAGAGATACCT GATAACTTAAAAAAGGCTTTTGTAGCTATTGAAGACGAAAGATTTTATGAGCATAAAGGA ATAGACATTAAAAGAATTTTTGGGGTAATAGCTTCTAATATTAAAGGTAAACTTTCAGGA AGTAATACAGTTCAAGGGGCTTCAACCATAACTCAGCAACTTATAAAAAATGCCGTACTT ACTAATGAAGTTAGTTATGAAAGAAAAATTAAAGAAATGTACTTAGCTTTGGAATTAGAA AAGCACCTTTCAAAAGATGAAATCCTTACTACGTATTTAAATACAATTCCTATGGGTGGA TACCAATATGGGGTTAGCGCAGCTGCTCAAAGATTTTTTAGTAAGAATGTTTCAGATTTG AATTTAGTTGAGTGCGCTTATTTAGGAGGACTTACTCAAGCACCAACTTCTTATGATGGT CTTTCAGAAGCAAATAAAGAAAATCCAAGTAGATATTTAAATAGAACTAAATCTGTACTA TTTAAAATGCATGAACTTGGATATATTTCAAGTGAACAATATAATGACGCAATAAATGAA ATTGACACAAATGGTATAAAATTCACACCAAATAATAAATTAAGTAAAACTAACTTTGAG TGGTTCACAAGACCAGCTATAACTCAAGTTAAACAAGACTTAATGGATAAATATAAATAT ACACAAGAGGAAGTTGACAAACTTATAGCTAATGGTGGATTAAAAATCTATACTTCAATG GATAGAAATCTTCAAAATAATGTTCAAAAAGTTTTAGATGATCCAAATAACTATAAAGCT ATAACTAATAATCCTAATGAAAAAAATGAAGATGGTGTTTATAAATTACAAGCATCTGCC ACAATAATAGACTATAAAACAGGCCATGTTAAGGCTTTAGTTGGAGGAAGAGGGGAACAA CCTGCTATGTCTCACAATAGAGCTTATTATGATTTAAAATCTATAGGTTCTGCAACAAAA CCATTAACAGTTTATGGTCCTGCTATTGATTTAGGACTTGGTGGCGCTGGCTCTGTAGTA AATGATTCTCCATTAAGTAATAAAGAGTTATCTTCTACAGGATATAAAGATCAACCTAAG AATGAATACAATAGTTATAGAGGCCCTTTAACTTTTAGAGAAGCAATTAAAATCTCTAGT AACTTAGCAGCCATAAAAGTTGCTAATGAAGTAGGTGTTTCAAACTCTATAGCTTATGGA GAAAAATTAGGTCTTGTTTATGGACCTCATTCTAGAGGTATTTCCACAACAGCCTTAGGT CAATTCCAAAATGACCCTAATAATCCTGATGGAGGAAATACTTATACTCTAGCTTCAGCC TTCGGTGTTTTTGGTAATAACGGTGTTAAAACAAATGCTAAATTATATACAAAGGTATTA GATTCTCATGGAAATGTAATTCTTGATACAAGTACTCCAGAAGAAACTAAAATATTTAGT CCTCAAGCGTCTTATATAGTTTATGATATGCTTAAGGATCAAGTAGAAAGTGGCTCTGCA AAATCTGCTAAATTTGGTAATATTCCTGTGGCGGGTAAAACAGGAACTACTACTGGAGAT AAAGACTATTTATTTGCAGGATTAACTCCATATTATTCTGCGGCTATTTGGATTGGATAT GATAAGCCTAGAGAAATGAGAACTAGTAGTGGTACTGTTACCTCTCCTATTTTCGGAAAA ATAATGGGCTTAGCTCATAAAGACTTACAGTACAAAGAGGTTGACAACCTAGTGGAATAA PF00905 Transpeptidase PF00912 Transgly component cell component cell wall (sensu Bacteria) component external encapsulating structure component cell wall function catalytic activity function binding function peptidase activity function drug binding function hydrolase activity function penicillin binding function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups process peptidoglycan biosynthesis process metabolism process response to stimulus process macromolecule metabolism process response to abiotic stimulus process physiological process process response to chemical stimulus process cellular physiological process process response to drug process cell organization and biogenesis process carbohydrate metabolism process response to antibiotic process external encapsulating structure organization and biogenesis process cell wall organization and biogenesis process cell wall organization and biogenesis (sensu Bacteria) process cellular carbohydrate metabolism process cell wall biosynthesis (sensu Bacteria) process peptidoglycan metabolism BE0000106 Solute carrier family 22 member 5 Human # Ganapathy ME, Huang W, Rajan DP, Carter AL, Sugawara M, Iseki K, Leibach FH, Ganapathy V: beta-lactam antibiotics as substrates for OCTN2, an organic cation/carnitine transporter. J Biol Chem. 2000 Jan 21;275(3):1699-707. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10636865 unknown Solute carrier family 22 member 5 Carbohydrate transport and metabolism Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also Relative uptake activity ratio of carnitine to TEA is 11.3 SLC22A5 5q31 Membrane; multi-pass membrane protein 21-41 143-163 173-193 198-218 233-253 258-278 342-362 374-394 407-427 431-451 463-483 489-509 8.04 62753.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10969 GenAtlas SLC22A5 GeneCards SLC22A5 GenBank Gene Database AF057164 GenBank Protein Database 3273741 UniProtKB O76082 UniProt Accession S22A5_HUMAN High-affinity sodium-dependent carnitine cotransporter Solute carrier family 22 member 5 >Organic cation/carnitine transporter 2 MRDYDEVTAFLGEWGPFQRLIFFLLSASIIPNGFTGLSSVFLIATPEHRCRVPDAANLSS AWRNHTVPLRLRDGREVPHSCRRYRLATIANFSALGLEPGRDVDLGQLEQESCLDGWEFS QDVYLSTIVTEWNLVCEDDWKAPLTISLFFVGVLLGSFISGQLSDRFGRKNVLFVTMGMQ TGFSFLQIFSKNFEMFVVLFVLVGMGQISNYVAAFVLGTEILGKSVRIIFSTLGVCIFYA FGYMVLPLFAYFIRDWRMLLVALTMPGVLCVALWWFIPESPRWLISQGRFEEAEVIIRKA AKANGIVVPSTIFDPSELQDLSSKKQQSHNILDLLRTWNIRMVTIMSIMLWMTISVGYFG LSLDTPNLHGDIFVNCFLSAMVEVPAYVLAWLLLQYLPRRYSMATALFLGGSVLLFMQLV PPDLYYLATVLVMVGKFGVTAAFSMVYVYTAELYPTVVRNMGVGVSSTASRLGSILSPYF VYLGAYDRFLPYILMGSLTILTAILTLFLPESFGTPLPDTIDQMLRVKGMKHRKTPSHTR MLKDGQERPTILKSTAF >1674 bp ATGCGGGACTACGACGAGGTGACCGCCTTCCTGGGCGAGTGGGGGCCCTTCCAGCGCCTC ATCTTCTTCCTGCTCAGCGCCAGCATCATCCCCAATGGCTTCACCGGCCTGTCCTCCGTG TTCCTGATAGCGACCCCGGAGCACCGCTGCCGGGTGCCGGACGCCGCGAACCTGAGCAGC GCCTGGCGCAACCACACTGTCCCACTGCGGCTGCGGGACGGCCGCGAGGTGCCCCACAGC TGCCGCCGCTACCGGCTCGCCACCATCGCCAACTTCTCGGCGCTCGGGCTGGAGCCGGGG CGCGACGTGGACCTGGGGCAGCTGGAGCAGGAGAGCTGTCTGGATGGCTGGGAGTTCAGT CAGGACGTCTACCTGTCCACCATTGTGACCGAGTGGAACCTGGTGTGTGAGGACGACTGG AAGGCCCCACTCACAATCTCCTTGTTCTTCGTGGGTGTGCTGTTGGGCTCCTTCATTTCA GGGCAGCTGTCAGACAGGTTTGGCCGGAAGAATGTGCTGTTCGTGACCATGGGCATGCAG ACAGGCTTCAGCTTCCTGCAGATCTTCTCGAAGAATTTTGAGATGTTTGTCGTGCTGTTT GTCCTTGTAGGCATGGGCCAGATCTCCAACTATGTGGCAGCATTTGTCCTGGGGACAGAA ATTCTTGGCAAGTCAGTTCGTATAATATTCTCTACGTTAGGAGTGTGCATATTTTATGCA TTTGGCTACATGGTGCTGCCACTGTTTGCTTACTTCATCCGAGACTGGCGGATGCTGCTG GTGGCGCTGACGATGCCGGGGGTGCTGTGCGTGGCACTCTGGTGGTTCATCCCTGAGTCC CCCCGATGGCTCATCTCTCAGGGACGATTTGAAGAGGCAGAGGTGATCATCCGCAAGGCT GCCAAAGCCAATGGGATTGTTGTGCCTTCCACTATCTTTGACCCGAGTGAGTTACAAGAC CTAAGTTCCAAGAAGCAACAGTCCCACAACATTCTGGATCTGCTTCGAACCTGGAATATC CGGATGGTCACCATCATGTCCATAATGCTGTGGATGACCATATCAGTGGGCTATTTTGGG CTTTCGCTTGATACTCCTAACTTGCATGGGGACATCTTTGTGAACTGCTTCCTTTCAGCG ATGGTTGAAGTCCCAGCATATGTGTTGGCCTGGCTGCTGCTGCAATATTTGCCCCGGCGC TATTCCATGGCCACTGCCCTCTTCCTGGGTGGCAGTGTCCTTCTCTTCATGCAGCTGGTA CCCCCAGACTTGTATTATTTGGCTACAGTCCTGGTGATGGTGGGCAAGTTTGGAGTCACG GCTGCCTTTTCCATGGTCTACGTGTACACAGCCGAGCTGTATCCCACAGTGGTGAGAAAC ATGGGTGTGGGAGTCAGCTCCACAGCATCCCGCCTGGGCAGCATCCTGTCTCCCTACTTC GTTTACCTTGGTGCCTACGACCGCTTCCTGCCCTACATTCTCATGGGAAGTCTGACCATC CTGACAGCCATCCTCACCTTGTTTCTCCCAGAGAGCTTCGGTACCCCACTCCCAGACACC ATTGACCAGATGCTAAGAGTCAAAGGAATGAAACACAGAAAAACTCCAAGTCACACAAGG ATGTTAAAAGATGGTCAAGAAAGGCCCACAATCCTTAAAAGCACAGCCTTCTAA PF07690 MFS_1 component intrinsic to membrane component integral to membrane component membrane component cell function ion transporter activity function transporter activity process ion transport process physiological process process cellular physiological process process transport BE0001066 Solute carrier family 22 member 6 Human # Khamdang S, Takeda M, Babu E, Noshiro R, Onozato ML, Tojo A, Enomoto A, Huang XL, Narikawa S, Anzai N, Piyachaturawat P, Endou H: Interaction of human and rat organic anion transporter 2 with various cephalosporin antibiotics. Eur J Pharmacol. 2003 Mar 28;465(1-2):1-7. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/12650826 unknown Solute carrier family 22 member 6 Carbohydrate transport and metabolism SLC22A6 None 8.78 60353.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10970 GenAtlas hROAT1 GeneCards hROAT1 GenBank Gene Database AF057039 GenBank Protein Database 3831566 UniProtKB Q4U2R8 UniProt Accession S22A6_HUMAN >Putative renal organic anion transporter 1 MAFNDLLQQVGGVGRFQQIQVTLVVLPLLLMASHNTLQNFTAAIPTHHCRPPADANLSKN GGLEVWLPRDRQGQPESCLRFTSPQWGLPFLNGTEANGTGATEPCTDGWIYDNSTFPSTI VTEWDLVCSHRALRQLAQSLYMVGVLLGAMVFGYLADRLGRRKVLILNYLQTAVSGTCAA FAPNFPIYCAFRLLSGMALAGISLNCMTLNVEWMPIHTRACVGTLIGYVYSLGQFLLAGV AYAVPHWRHLQLLVSAPFFAFFIYSWFFIESARWHSSSGRLDLTLRALQRVARINGKREE GAKLSMEVLRASLQKELTMGKGQASAMELLRCPTLRHLFLCLSMLWFATSFAYYGLVMDL QGFGVSIYLIQVIFGAVDLPAKLVGFLVINSLGRRPAQMAALLLAGICILLNGVIPQDQS IVRTSLAVLGKGCLAASFNCIFLYTGELYPTMIRQTGMGMGSTMARVGSIVSPLVSMTAE LYPSMPLFIYGAVPVAASAVTVLLPETLGQPLPDTVQDLESRKGKQTRQQQEHQKYMVPL QASAQEKNGF >1653 bp ATGGCCTTTAATGACCTCCTGCAGCAGGTGGGGGGTGTCGGCCGCTTCCAGCAGATCCAG GTCACCCTGGTGGTCCTCCCCCTGCTCCTGATGGCTTCTCACAACACCCTGCAGAACTTC ACTGCTGCCATCCCTACCCACCACTGCCGCCCGCCTGCCGATGCCAACCTCAGCAAGAAC GGGGGGCTGGAGGTCTGGCTGCCCCGGGACAGGCAGGGGCAGCCTGAGTCCTGCCTCCGC TTCACCTCCCCGCAGTGGGGACTGCCCTTTCTCAATGGCACAGAAGCCAATGGCACAGGG GCCACAGAGCCCTGCACCGATGGCTGGATCTATGACAACAGCACCTTCCCGTCTACCATC GTGACTGAGTGGGACCTTGTGTGCTCTCACAGGGCCCTACGCCAGCTGGCCCAGTCCTTG TACATGGTGGGGGTGCTGCTCGGAGCCATGGTGTTCGGCTACCTTGCAGACAGGCTAGGC CGCCGGAAGGTACTCATCTTGAACTACCTGCAGACAGCTGTGTCAGGGACCTGCGCAGCC TTCGCACCCAACTTCCCCATCTACTGCGCCTTCCGGCTCCTCTCGGGCATGGCTCTGGCT GGCATCTCCCTCAACTGCATGACACTGAATGTGGAGTGGATGCCCATTCACACACGGGCC TGCGTGGGCACCTTGATTGGCTATGTCTACAGCCTGGGCCAGTTCCTCCTGGCTGGTGTG GCCTACGCTGTGCCCCACTGGCGCCACCTGCAGCTACTGGTCTCTGCGCCTTTTTTTGCC TTCTTCATCTACTCCTGGTTCTTCATTGAGTCGGCCCGCTGGCACTCCTCCTCCGGGAGG CTGGACCTCACCCTGAGGGCCCTGCAGAGAGTCGCCCGGATCAATGGGAAGCGGGAAGAA GGAGCCAAATTGAGTATGGAGGTACTCCGGGCCAGTCTGCAGAAGGAGCTGACCATGGGC AAAGGCCAGGCATCGGCCATGGAGCTGCTGCGCTGCCCCACCCTCCGCCACCTCTTCCTC TGCCTCTCCATGCTGTGGTTTGCCACTAGCTTTGCATACTATGGGCTGGTCATGGACCTG CAGGGCTTTGGAGTCAGCATCTACCTAATCCAGGTGATCTTTGGTGCTGTGGACCTGCCT GCCAAGCTTGTGGGCTTCCTTGTCATCAACTCCCTGGGTCGCCGGCCTGCCCAGATGGCT GCACTGCTGCTGGCAGGCATCTGCATCCTGCTCAATGGGGTGATACCCCAGGACCAGTCC ATTGTCCGAACCTCTCTTGCTGTGCTGGGGAAGGGTTGTCTGGCTGCCTCCTTCAACTGC ATCTTCCTGTATACTGGGGAACTGTATCCCACAATGATCCGGCAGACAGGCATGGGAATG GGCAGCACCATGGCCCGAGTGGGCAGCATCGTGAGCCCACTGGTGAGCATGACTGCCGAG CTCTACCCCTCCATGCCTCTCTTCATCTACGGTGCTGTTCCTGTGGCCGCCAGCGCTGTC ACTGTCCTCCTGCCAGAGACCCTGGGCCAGCCACTGCCAGACACGGTGCAGGACCTGGAG AGCAGGAAAGGGAAACAGACGCGACAGCAACAAGAGCACCAGAAGTATATGGTCCCACTG CAGGCCTCAGCACAAGAGAAGAATGGATTTTGA PF07690 MFS_1 component intrinsic to membrane component integral to membrane component membrane component cell function transporter activity function ion transporter activity process ion transport process physiological process process cellular physiological process process transport BE0003645 Solute carrier family 22 member 8 Human # Khamdang S, Takeda M, Babu E, Noshiro R, Onozato ML, Tojo A, Enomoto A, Huang XL, Narikawa S, Anzai N, Piyachaturawat P, Endou H: Interaction of human and rat organic anion transporter 2 with various cephalosporin antibiotics. Eur J Pharmacol. 2003 Mar 28;465(1-2):1-7. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/12650826 unknown Solute carrier family 22 member 8 Carbohydrate transport and metabolism Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenadine. Transports benzylpenicillin (PCG), estrone- 3-sulfate (E1S), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), p-amino-hippurate (PAH), acyclovir (ACV) and ochratoxin (OTA) SLC22A8 11q11 Basolateral cell membrane 10-30 124-144 155-175 177-197 213-233 237-257 328-348 355-375 387-407 412-432 472-492 9.05 59855.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10972 GeneCards SLC22A8 GenBank Gene Database AF097491 GenBank Protein Database 4378059 UniProtKB Q8TCC7 UniProt Accession S22A8_HUMAN hOAT3 Organic anion transporter 3 >Solute carrier family 22 member 8 MTFSEILDRVGSMGHFQFLHVAILGLPILNMANHNLLQIFTAATPVHHCRPPHNASTGPW VLPMGPNGKPERCLRFVHPPNASLPNDTQRAMEPCLDGWVYNSTKDSIVTEWDLVCNSNK LKEMAQSIFMAGILIGGLVLGDLSDRFGRRPILTCSYLLLAASGSGAAFSPTFPIYMVFR FLCGFGISGITLSTVILNVEWVPTRMRAIMSTALGYCYTFGQFILPGLAYAIPQWRWLQL TVSIPFFVFFLSSWWTPESIRWLVLSGKSSKALKILRRVAVFNGKKEEGERLSLEELKLN LQKEISLAKAKYTASDLFRIPMLRRMTFCLSLAWFATGFAYYSLAMGVEEFGVNLYILQI IFGGVDVPAKFITILSLSYLGRHTTQAAALLLAGGAILALTFVPLDLQTVRTVLAVFGKG CLSSSFSCLFLYTSELYPTVIRQTGMGVSNLWTRVGSMVSPLVKITGEVQPFIPNIIYGI TALLGGSAALFLPETLNQPLPETIEDLENWSLRAKKPKQEPEVEKASQRIPLQPHGPGLG SS PF07690 MFS_1 component intrinsic to membrane component integral to membrane component membrane component cell function ion transporter activity function transporter activity process ion transport process physiological process process cellular physiological process process transport BE0000879 Solute carrier family 22 member 11 Human # Khamdang S, Takeda M, Babu E, Noshiro R, Onozato ML, Tojo A, Enomoto A, Huang XL, Narikawa S, Anzai N, Piyachaturawat P, Endou H: Interaction of human and rat organic anion transporter 2 with various cephalosporin antibiotics. Eur J Pharmacol. 2003 Mar 28;465(1-2):1-7. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/12650826 unknown Solute carrier family 22 member 11 Carbohydrate transport and metabolism Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds SLC22A11 11q13.1 Cell membrane; multi-pass membrane protein 11-31 143-163 175-195 201-221 232-252 257-277 347-367 379-399 403-423 431-451 464-484 491-511 8.71 59972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:18120 GenAtlas SLC22A11 GeneCards SLC22A11 GenBank Gene Database AB026116 GenBank Protein Database 7707622 UniProtKB Q9NSA0 UniProt Accession S22AB_HUMAN Organic anion transporter 4 >Solute carrier family 22 member 11 MAFSKLLEQAGGVGLFQTLQVLTFILPCLMIPSQMLLENFSAAIPGHRCWTHMLDNGSAV STNMTPKALLTISIPPGPNQGPHQCRRFRQPQWQLLDPNATATSWSEADTEPCVDGWVYD RSVFTSTIVAKWDLVCSSQGLKPLSQSIFMSGILVGSFIWGLLSYRFGRKPMLSWCCLQL AVAGTSTIFAPTFVIYCGLRFVAAFGMAGIFLSSLTLMVEWTTTSRRAVTMTVVGCAFSA GQAALGGLAFALRDWRTLQLAASVPFFAISLISWWLPESARWLIIKGKPDQALQELRKVA RINGHKEAKNLTIEVLMSSVKEEVASAKEPRSVLDLFCVPVLRWRSCAMLVVNFSLLISY YGLVFDLQSLGRDIFLLQALFGAVDFLGRATTALLLSFLGRRTIQAGSQAMAGLAILANM LVPQDLQTLRVVFAVLGKGCFGISLTCLTIYKAELFPTPVRMTADGILHTVGRLGAMMGP LILMSRQALPLLPPLLYGVISIASSLVVLFFLPETQGLPLPDTIQDLESQKSTAAQGNRQ EAVTVESTSL >1653 bp ATGGCGTTCTCGAAGCTCTTGGAGCAAGCCGGAGGCGTGGGCCTCTTCCAGACCCTGCAG GTGCTCACCTTCATCCTCCCCTGCCTCATGATACCTTCCCAGATGCTCCTGGAGAACTTC TCAGCCGCCATCCCAGGCCACCGATGCTGGACACACATGCTGGACAATGGCTCTGCGGTT TCCACAAACATGACCCCCAAGGCCCTTCTGACCATCTCCATCCCGCCAGGCCCCAACCAG GGGCCCCACCAGTGCCGCCGCTTCCGCCAGCCACAGTGGCAGCTCTTGGACCCCAATGCC ACGGCCACCAGCTGGAGCGAAGCTGACACGGAGCCGTGTGTGGACGGCTGGGTCTATGAC CGCAGCGTCTTCACCTCCACCATCGTGGCCAAGTGGGACCTGGTGTGCAGCTCCCAGGGC TTGAAGCCCCTAAGCCAGTCCATCTTCATGTCCGGGATCCTGGTGGGCTCCTTTATCTGG GGCCTCCTCTCCTACCGGTTTGGGAGGAAGCCGATGCTGAGCTGGTGCTGCCTGCAGTTG GCCGTGGCGGGCACCAGCACCATCTTCGCCCCAACATTCGTCATCTACTGCGGCCTGCGG TTCGTGGCCGCTTTTGGGATGGCCGGCATCTTTCTGAGTTCACTGACACTGATGGTGGAG TGGACCACGACCAGCAGGAGGGCGGTCACCATGACGGTGGTGGGATGTGCCTTCAGCGCA GGCCAGGCGGCGCTGGGCGGCCTGGCCTTTGCCCTGCGGGACTGGAGGACTCTCCAGCTG GCAGCATCAGTGCCCTTCTTTGCCATCTCCCTGATATCCTGGTGGCTGCCAGAATCCGCC CGGTGGCTGATTATTAAGGGCAAACCAGACCAAGCACTTCAGGAGCTCAGAAAGGTGGCC AGGATAAATGGCCACAAGGAGGCCAAGAACCTGACCATAGAGGTGCTGATGTCCAGCGTG AAGGAGGAGGTGGCCTCTGCAAAGGAGCCGCGGTCGGTGCTGGACCTGTTCTGCGTGCCC GTGCTCCGCTGGAGGAGCTGCGCCATGCTGGTGGTGAATTTCTCTCTATTGATCTCCTAC TATGGGCTGGTCTTCGACCTGCAGAGCCTGGGCCGTGACATCTTCCTCCTCCAGGCCCTC TTCGGGGCCGTGGACTTCCTGGGCCGGGCCACCACTGCCCTCTTGCTCAGTTTCCTTGGC CGCCGCACCATCCAGGCGGGTTCCCAGGCCATGGCCGGCCTCGCCATTCTAGCCAACATG CTGGTGCCGCAAGATTTGCAGACCCTGCGTGTGGTCTTTGCTGTGCTGGGAAAGGGATGT TTTGGGATAAGCCTAACCTGCCTCACCATCTACAAGGCTGAACTCTTTCCAACGCCAGTG CGGATGACAGCAGATGGCATTCTGCATACAGTGGGCCGGCTGGGGGCTATGATGGGTCCC CTGATCCTGATGAGCCGCCAAGCCCTGCCCCTGCTGCCTCCTCTCCTCTATGGCGTTATC TCCATTGCTTCCAGCCTGGTTGTGCTGTTCTTCCTCCCGGAGACCCAGGGACTTCCGCTC CCTGACACTATCCAGGACCTGGAGAGCCAGAAATCAACAGCAGCCCAGGGCAACCGGCAA GAGGCCGTCACTGTGGAAAGTACCTCGCTCTAG PF07690 MFS_1 component intrinsic to membrane component integral to membrane component membrane component cell function transporter activity process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 1,4-Dioxanes Organic Compounds Heterocyclic Compounds Dioxanes 1,4-Dioxanes Polyamines Ethers polyamine ether logP -0.23 ALOGPS logS 0.51 ALOGPS Water Solubility 2.83e+02 g/l ALOGPS logP -0.094 ChemAxon IUPAC Name 1,4-dioxane ChemAxon Traditional IUPAC Name 1,4-diethylene dioxide ChemAxon Molecular Weight 88.1051 ChemAxon Monoisotopic Weight 88.0524295 ChemAxon SMILES C1COCCO1 ChemAxon Molecular Formula C4H8O2 ChemAxon InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 ChemAxon InChIKey InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 18.46 ChemAxon Refractivity 22.09 ChemAxon Polarizability 8.97 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 47032 PubChem Compound 31275 PubChem Substance 46505597 PDB DIO BE0001397 Subtilisin Carlsberg Bacillus licheniformis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin Carlsberg Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides apr Secreted protein None 9.19 38908.0 Bacillus licheniformis GenBank Gene Database X03341 GenBank Protein Database 5921206 UniProtKB P00780 UniProt Accession SUBT_BACLI EC 3.4.21.62 Subtilisin Carlsberg precursor >Subtilisin Carlsberg precursor MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKE SGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADK VQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALD NTTGVLGVAPSVSLYAVKVLNSSGSGTYSGIVSGIEWATTNGMDVINMSLGGPSGSTAMK QAVDNAYARGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAEL EVMAPGAGVYSTYPTSTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATY LGSSFYYGKGLINVEAAAQ >1140 bp ATGATGAGGAAAAAGAGTTTTTGGCTTGGGATGCTGACGGCCTTCATGCTCGTGTTCACG ATGGCATTCAGCGATTCCGCTTCTGCTGCTCAACCGGCGAAAAATGTTGAAAAGGATTAT ATTGTCGGATTTAAGTCAGGAGTGAAAACCGCATCTGTCAAAAAGGACATCATCAAAGAG AGCGGCGGAAAAGTGGACAAGCAGTTTAGAATCATCAACGCGGCAAAAGCGAAGCTAGAC AAAGAAGCGCTTAAGGAAGTCAAAAATGATCCGGATGTCGCTTATGTGGAAGAGGATCAT GTGGCCCATGCCTTGGCGCAAACCGTTCCTTACGGCATTCCTCTCATTAAAGCGGACAAA GTGCAGGCTCAAGGCTTTAAGGGAGCGAATGTAAAAGTAGCCGTCCTGGATACAGGAATC CAAGCTTCTCATCCGGACTTGAACGTAGTCGGCGGAGCAAGCTTTGTGGCTGGCGAAGCT TATAACACCGACGGCAACGGACACGGCACACATGTTGCCGGTACAGTAGCTGCGCTTGAC AATACAACGGGTGTATTAGGCGTTGCGCCAAGCGTATCCTTGTACGCGGTTAAAGTACTG AATTCAAGCGGAAGCGGAACTTACAGCGGCATTGTAAGCGGAATCGAGTGGGCGACGACA AACGGCATGGATGTTATCAACATGAGTCTTGGAGGACCATCAGGCTCAACAGCGATGAAA CAGGCGGTTGACAATGCATATGCAAGAGGGGTTGTCGTTGTGGCGGCTGCTGGGAACAGC GGATCTTCAGGAAACACGAATACAATCGGCTATCCTGCGAAATACGACTCTGTCATCGCA GTTGGCGCGGTAGACTCTAACAGCAACAGAGCTTCATTTTCCAGCGTCGGAGCAGAGCTT GAAGTCATGGCTCCTGGCGCAGGCGTGTACAGCACTTACCCAACCAGCACTTATGCAACA TTGAACGGAACGTCAATGGCTTCTCCTCATGTAGCGGGAGCAGCAGCTTTGATCTTGTCA AAACATCCGAACCTTTCAGCTTCACAAGTCCGCAACCGTCTCTCCAGTACGGCGACTTAT TTGGGAAGCTCCTTCTACTATGGAAAAGGTCTGATCAATGTCGAAGCTGCCGCTCAATAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function catalytic activity function subtilase activity function hydrolase activity function protein self binding function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis BE0000999 Tumor necrosis factor ligand superfamily member 13B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tumor necrosis factor ligand superfamily member 13B Involved in tumor necrosis factor receptor binding Cytokine that binds to TNFRSF13B/TACI and TNFRSF17/BCMA. TNFSF13/APRIL binds to the same 2 receptors. Together, they form a 2 ligands -2 receptors pathway involved in the stimulation of B- and T-cell function and the regulation of humoral immunity. A third B-cell specific BAFF-receptor (BAFFR/BR3) promotes the survival of mature B-cells and the B-cell response TNFSF13B 13q32-34 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 47-67 6.15 31223.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11929 GenAtlas TNFSF13B GeneCards TNFSF13B GenBank Gene Database AF136293 GenBank Protein Database 4761612 UniProtKB Q9Y275 UniProt Accession TN13B_HUMAN B cell-activating factor B lymphocyte stimulator BAFF BLyS CD257 antigen Dendritic cell- derived TNF-like molecule TALL-1 TNF- and APOL- related leukocyte expressed ligand 1 >Tumor necrosis factor ligand superfamily member 13B MDDSTEREQSRLTSCLKKREEMKLKECVSILPRKESPSVRSSKDGKLLAATLLLALLSCC LTVVSFYQVAALQGDLASLRAELQGHHAEKLPAGAGAPKAGLEEAPAVTAGLKIFEPPAP GEGNSSQNSRNKRAVQGPEETVTQDCLQLIADSETPTIQKGSYTFVPWLLSFKRGSALEE KENKILVKETGYFFIYGQVLYTDKTYAMGHLIQRKKVHVFGDELSLVTLFRCIQNMPETL PNNSCYSAGIAKLEEGDELQLAIPRENAQISLDGDVTFFGALKLL >858 bp ATGGATGACTCCACAGAAAGGGAGCAGTCACGCCTTACTTCTTGCCTTAAGAAAAGAGAA GAAATGAAACTGAAGGAGTGTGTTTCCATCCTCCCACGGAAGGAAAGCCCCTCTGTCCGA TCCTCCAAAGACGGAAAGCTGCTGGCTGCAACCTTGCTGCTGGCACTGCTGTCTTGCTGC CTCACGGTGGTGTCTTTCTACCAGGTGGCCGCCCTGCAAGGGGACCTGGCCAGCCTCCGG GCAGAGCTGCAGGGCCACCACGCGGAGAAGCTGCCAGCAGGAGCAGGAGCCCCCAAGGCC GGCTTGGAGGAAGCTCCAGCTGTCACCGCGGGACTGAAAATCTTTGAACCACCAGCTCCA GGAGAAGGCAACTCCAGTCAGAACAGCAGAAATAAGCGTGCCGTTCAGGGTCCAGAAGAA ACAGTCACTCAAGACTGCTTGCAACTGATTGCAGACAGTGAAACACCAACTATACAAAAA GGATCTTACACATTTGTTCCATGGCTTCTCAGCTTTAAAAGGGGAAGTGCCCTAGAAGAA AAAGAGAATAAAATATTGGTCAAAGAAACTGGTTACTTTTTTATATATGGTCAGGTTTTA TATACTGATAAGACCTACGCCATGGGACATCTAATTCAGAGGAAGAAGGTCCATGTCTTT GGGGATGAATTGAGTCTGGTGACTTTGTTTCGATGTATTCAAAATATGCCTGAAACACTA CCCAATAATTCCTGCTATTCAGCTGGCATTGCAAAACTGGAAGAAGGAGATGAACTCCAA CTTGCAATACCAAGAGAAAATGCACAAATATCACTGGATGGAGATGTCACATTTTTTGGT GCATTGAAACTGCTGTGA PF00229 TNF component cell component membrane function cytokine activity function tumor necrosis factor receptor binding function signal transducer activity function receptor binding process response to biotic stimulus process defense response process immune response process response to stimulus BE0004452 Epsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Epsin-1 EPN1 Human UniProtKB Q9Y6I3 UniProt Accession EPN1_HUMAN BE0001842 Structural polyprotein SINV # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Structural polyprotein Involved in structural molecule activity E1 is a class II viral fusion protein. Fusion activity is inactive as long as E1 is bound to E2 in mature virion. After virus attachment to target cell and endocytosis, acidification of the endosome would induce dissociation of E1/E2 heterodimer and concomitant trimerization of the E1 subunits. This E1 trimer is fusion active, and promotes release of viral nucleocapsid in cytoplasm after cell and viral membrane fusion. Efficient fusion requires the presence of cholesterol and sphingolipid in the target membrane Capsid protein:Cytoplasm. p62:Cell membrane; single-pass type I membrane protein (By similarity). E2 696-712 728-746 768-784 786-802 1216-1234 8.77 136767.0 SINV GenBank Gene Database V01403 GenBank Protein Database 62099 UniProtKB P03316 UniProt Accession POLS_SINDV p130 >Structural polyprotein MNRGFFNMLGRRPFPAPTAMWRPRRRRQAAPMPARNGLASQIQQLTTAVSALVIGQATRP QPPRPRPPPRQKKQAPKQPPKPKKPKTQEKKKKQPAKPKPGKRQRMALKLEADRLFDVKN EDGDVIGHALAMEGKVMKPLHVKGTIDHPVLSKLKFTKSSAYDMEFAQLPVNMRSEAFTY TSEHPEGFYNWHHGAVQYSGGRFTIPRGVGGRGDSGRPIMDNSGRVVAIVLGGADEGTRT ALSVVTWNSKGKTIKTTPEGTEEWSAAPLVTAMCLLGNVSFPCDRPPTCYTREPSRALDI LEENVNHEAYDTLLNAILRCGSSGRSKRSVIDDFTLTSPYLGTCSYCHHTVPCFSPVKIE QVWDEADDNTIRIQTSAQFGYDQSGAASANKYRYMSLKQDHTVKEGTMDDIKISTSGPCR RLSYKGYFLLAKCPPGDSVTVSIVSSNSATSCTLARKIKPKFVGREKYDLPPVHGKKIPC TVYDRLKETTAGYITMHRPRPHAYTSYLEESSGKVYAKPPSGKNITYECKCGDYKTGTVS TRTEITGCTAIKQCVAYKSDQTKWVFNSPDLIRHDDHTAQGKLHLPFKLIPSTCMVPVAH APNVIHGFKHISLQLDTDHLTLLTTRRLGANPEPTTEWIVGKTVRNFTVDRDGLEYIWGN HEPVRVYAQESAPGDPHGWPHEIVQHYYHRHPVYTILAVASATVAMMIGVTVAVLCACKA RRECLTPYALAPNAVIPTSLALLCCVRSANAETFTETMSYLWSNSQPFFWVQLCIPLAAF IVLMRCCSCCLPFLVVAGAYLAKVDAYEHATTVPNVPQIPYKALVERAGYAPLNLEITVM SSEVLPSTNQEYITCKFTTVVPSPKIKCCGSLECQPAAHADYTCKVFGGVYPFMWGGAQC FCDSENSQMSEAYVELSADCASDHAQAIKVHTAAMKVGLRIVYGNTTSFLDVYVNGVTPG TSKDLKVIAGPISASFTPFDHKVVIHRGLVYNYDFPEYGAMKPGAFGDIQATSLTSKDLI ASTDIRLLKPSAKNVHVPYTQASSGFEMWKNNSGRPLQETAPFGCKIAVNPLRAVDCSYG NIPISIDIPNAAFIRTSDAPLVSTVKCEVSECTYSADFGGMATLQYVSDREGQCPVHSHS STATLQESTVHVLEKGAVTVHFSTASPQANFIVSLCGKKTTCNAECKPPADHIVSTPHKN DQEFQAAISKTSWSWLFALFGGASSLLIIGLMIFACSMMLTSTRR >3738 bp ATGAATAGAGGATTCTTTAACATGCTCGGCCGCCGCCCCTTCCCGGCCCCCACTGCCATG TGGAGGCCGCGGAGAAGGAGGCAGGCGGCCCCGATGCCTGCCCGCAACGGGCTGGCTTCT CAAATCCAGCAACTGACCACAGCCGTCAGTGCCCTAGTCATTGGACAGGCAACTAGACCT CAACCCCCACGTCCACGCCCGCCACCGCGCCAGAAGAAGCAGGCGCCCAAGCAACCACCG AAGCCGAAGAAACCAAAAACGCAGGAGAAGAAGAAGAAGCAACCTGCAAAACCCAAACCC GGAAAGAGACAGCGCATGGCACTTAAGTTGGAGGCCGACAGATTGTTCGACGTCAAGAAC GAGGACGGAGATGTCATCGGGCACGCACTGGCCATGGAAGGAAAGGTAATGAAACCTCTG CACGTGAAAGGAACCATCGACCACCCTGTGCTATCAAAGCTCAAATTTACCAAGTCGTCA GCATACGACATGGAGTTCGCACAGTTGCCAGTCAACATGAGAAGTGAGGCATTCACCTAC ACCAGTGAACACCCCGAAGGATTCTATAACTGGCACCACGGAGCGGTGCAGTATAGTGGA GGTAGATTTACCATCCCTCGCGGAGTAGGAGGCAGAGGAGACAGCGGTCGTCCGATCATG GATAACTCCGGTCGGGTTGTCGCGATAGTCCTCGGTGGCGCTGATGAAGGAACACGAACT GCCCTTTCGGTCGTCACCTGGAATAGTAAAGGGAAGACAATTAAGACGACCCCGGAAGGG ACAGAAGAGTGGTCCGCAGCACCACTGGTCACGGCAATGTGTTTGCTCGGAAATGTGAGC TTCCCATGCGACCGCCCGCCCACATGCTATACCCGCGAACCTTCCAGAGCCCTCGACATC CTTGAAGAGAACGTGAACCATGAGGCCTACGATACCCTGCTCAATGCCATATTGCGGTGC GGATCGTCTGGCAGAAGCAAAAGAAGCGTCATTGACGGCTTTACCCTGACCAGCCCCTAC TTGGGCACATGCTCGTACTGCCACCATACTGAACCGTGCTTCAGCCCTGTTAAGATCGAG CAGGTCTGGGACGAAGCGGACGATAACACCATACGCATACAGACTTCCGCCCAGTTTGGA TACGACCAAAGCGGAGCAGCAAGCGCAAACAAGTACCGCTACATGTCGCTTAAGCAGGAT CACACCGTTAAAGAAGGCACCATGGATGACATCAAGATTAGCACCTCAGGACCGTGTAGA AGGCTTAGCTACAAAGGATACTTTCTCCTCGCAAAATGCCCTCCAGGGGACAGCGTAACG GTTAGCATAGTGAGTAGCAACTCAGCAACGTCATGTACACTGGCCCGCAAGATAAAACCA AAATTCGTGGGACGGGAAAAATATGATCTACCTCCCGTTCACGGTAAAAAAATTCCTTGC ACAGTGTACGACCGTCTGAAAGAAACAACTGCAGGCTACATCACTATGCACAGGCCGAGA CCGCACGCTTATACATCCTACCTGGAAGAATCATCAGGGAAAGTTTACGCAAAGCCGCCA TCTGGGAAGAACATTACGTATGAGTGCAAGTGCGGCGACTACAAGACCGGAACCGTTTCG ACCCGCACCGAAATCACTGGTTGCACCGCCATCAAGCAGTGCGTCGCCTATAAGAGCGAC CAAACGAAGTGGGTCTTCAACTCACCGGACTTGATCAGACATGACGACCACACGGCCCAA GGGAAATTGCATTTGCCTTTCAAGTTGATCCCGAGTACCTGCATGGTCCCTGTTGCCCAC GCGCCGAATGTAATACATGGCTTTAAACACATCAGCCTCCAATTAGATACAGACCACTTG ACATTGCTCACCACCAGGAGACTAGGGGCAAACCCGGAACCAACCACTGAATGGATCGTC GGAAAGACGGTCAGAAACTTCACCGTCGACCGAGATGGCCTGGAATACATATGGGGAAAT CATGAGCCAGTGAGGGTCTATGCCCAAGAGTCAGCACCAGGAGACCCTCACGGATGGCCA CACGAAATAGTACAGCATTACTACCATCGCCATCCTGTGTACACCATCTTAGCCGTCGCA TCAGCTACCGTGGCGATGATGATTGGCGTAACTGTCGCAGTGTTATGTGCCTGTAAAGCG CGCCGTGAGTGCCTGACGCCATACGCCCTGGCCCCAAACGCCGTAATCCCAACTTCGCTG GCACTCTTGTGCTGCGTCAGGTCGGCCAATGCTGAAACGTTCACCGAGACCATGAGTTAC TTGTGGTCGAACAGTCAGCCGTTCTTCTGGGTCCAGTTGTGCATACCTTTGGCCGCTTTC ATCGTTCTAATGCGCTGCTGCTCCTGCTGCCTGCCTTTTTTAGTGGTTGCCGGCGCCTAC CTGGCGAAGGTAGACGCCTACGAACATGCGACCACTGTTCCAAATGTGCCACAGATACCG TATAAGGCACTTGTTGAAAGGGCAGGGTATGCCCCGCTCAATTTGGAGATCACTGTCATG TCCTCGGAGGTTTTGCCTTCCACCAACCAAGAGTACATTACCTGCAAATTCACCACTGTG GTCCCCTCCCCAAAAATCAAATGCTGCGGCTCCTTGGAATGTCAGCCGGCCGCTCATGCA GACTATACCTGCAAGGTCTTCGGAGGGGTCTACCCCTTTATGTGGGGAGGAGCGCAATGT TTTTGCGACAGTGAGAACAGCCAGATGAGTGAGGCGTACGTCGAATTGTCAGCAGTATGC GCGTCTGACCACGCGCAGGCGATTAAGGTGCACACTGCCGCGATGAAAGTAGGACTGCGT ATTGTGTACGGGAACACTACCAGTTTCCTAGATGTGTACGTGAACGGAGTCACACCAGGA ACGTCTAAAGACTTGAAAGTCATAGCTGGACCAATTTCAGCATCGTTTACGCCATTCGAT CATAAGGTCGTTATCCATCGCGGCCTGGTGTACAACTATGACTTCCCGGAATATGGAGCG ATGAAACCAGGAGCGTTTGGAGACATTCAAGCTACCTCCTTGACTAGCAAGGATCTCATC GCCAGCACAGACATTAGGCTACTCAAGCCTTCCGCCAAGAACGTGCATGTCCCGTACACG CAGGCCTCATCAGGATTTGAGATGTGGAAAAACAACTCAGGCCGCCCACTGCAGGAAACC GCACCTTTCGGGTGTAAGATTGCAGTAAATCCGCTCCGAGCGGTGGACTGTTCATACGGG AACATTCCCATTTCTATTGACATCCCGAACGCTGCCTTTATCAGGACATCAGATGCACCA CTGGTCTCAACAGTCAAATGTGAAGTCAGTGAGTGCACTTATTCAGCAGACTTCGGCGGG ATGGCCACCCTGCAGTATGTATCCGACCGCGAAGGTCAATGCCCCGTACATTCGCATTCG AGCACAGCAACTCTCCAAGAGTCGACAGTACATGTCCTGGAGAAAGGAGCGGTGACAGTA CACTTTAGCACCGCGAGTCCACAGGCGAACTTTATCGTATCGCTGTGTGGGAAGAAGACA ACATGCAATGCAGAATGTAAACCACCAGCTGACCATATCGTGAGCACCCCGCACAAAAAT GACCAAGAATTTCAAGCCGCCATCTCAAAAACATCATGGAGTTGGCTGTTTGCCCTTTTC GGCGGCGCCTCGTCGCTATTAATTATAGGACTTATGATTTTTGCTTGCAGCATGATGCTG ACTAGCACACGAAGATGA PF01589 Alpha_E1_glycop PF00943 Alpha_E2_glycop PF01563 Alpha_E3_glycop PF00944 Peptidase_S3 component virion component viral capsid component cell component membrane function serine-type endopeptidase activity function hydrolase activity function structural molecule activity function peptidase activity function endopeptidase activity function catalytic activity process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process BE0004506 Transforming growth factor beta-3 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Transforming growth factor beta-3 TGFB3 Human UniProtKB P10600 UniProt Accession TGFB3_HUMAN "1
" experimental This compound belongs to the 1-phosphoribosyl-imidazoles. These are organic compounds containing the imidazole ring linked to a ribose phosphate through a 1-2 bond. 1-Phosphoribosyl-imidazoles Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds 1-Ribosyl-imidazolecarboxamides Glycoamino Acids and Derivatives Pentose Phosphates Hippuric Acid Derivatives N-acyl-alpha Amino Acids Pyridopyrimidines Anilides Monosaccharide Phosphates Imidazolyl Carboxylic Acids and Derivatives Benzoyl Derivatives Carbonylimidazoles Amino Fatty Acids Pyrimidones Primary Aromatic Amines Organic Phosphoric Acids Dicarboxylic Acids and Derivatives Organophosphate Esters Pyridines and Derivatives N-substituted Imidazoles Tetrahydrofurans Oxolanes Tertiary Carboxylic Acid Amides Enones Tertiary Amines Secondary Carboxylic Acid Amides Secondary Alcohols Primary Carboxylic Acid Amides 1,2-Diols Polyamines Enolates Ethers Carboxylic Acids pentose-5-phosphate pentose phosphate glyco amino acid hippurate n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid monosaccharide phosphate pentose monosaccharide acetanilide alpha-amino acid or derivative pyridopyrimidine benzamide benzoyl imidazolyl carboxylic acid derivative imidazole-4-carbonyl group pyrimidone monosaccharide dicarboxylic acid derivative benzene primary aromatic amine organic phosphate n-substituted imidazole pyrimidine phosphoric acid ester pyridine oxolane tetrahydrofuran azole enone imidazole tertiary carboxylic acid amide 1,2-diol primary carboxylic acid amide polyol secondary alcohol tertiary amine secondary carboxylic acid amide carboxamide group enolate ether polyamine carboxylic acid carboxylic acid derivative amine primary amine organonitrogen compound alcohol logP -1 ALOGPS logS -3.9 ALOGPS Water Solubility 1.13e-01 g/l ALOGPS logP -3.5 ChemAxon IUPAC Name (2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid ChemAxon Molecular Weight 815.6374 ChemAxon Monoisotopic Weight 815.191197975 ChemAxon SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C=NC(C(N)=O)=C1\C=C\C(=O)N(CC1=CC=C2N=C(N)NC(=O)C2=N1)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O ChemAxon Molecular Formula C32H34N9O15P ChemAxon InChI InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26-,30-/m1/s1 ChemAxon InChIKey InChIKey=XRZABKCMPVBQFX-PXOKFWMZSA-N ChemAxon Polar Surface Area (PSA) 381.74 ChemAxon Refractivity 190.5 ChemAxon Polarizability 74.68 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 1.21 ChemAxon pKa (strongest basic) 4.33 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936874 PubChem Substance 46507189 PDB MS1 BE0001240 Bifunctional purine biosynthesis protein PURH Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bifunctional purine biosynthesis protein PURH Nucleotide transport and metabolism 10-formyltetrahydrofolate + 5-amino-1-(5- phospho-D-ribosyl)imidazole-4-carboxamide = tetrahydrofolate + 5- formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide ATIC 2q35 Cytoplasmic None 6.7 64616.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:794 GenAtlas ATIC GeneCards ATIC GenBank Gene Database U37436 GenBank Protein Database 1263196 UniProtKB P31939 UniProt Accession PUR9_HUMAN 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase AICAR transformylase EC 2.1.2.3 EC 3.5.4.10 IMP cyclohydrolase IMP synthetase Inosinicase >Bifunctional purine biosynthesis protein PURH [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEM LGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEA VEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFT HTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINL CDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPIS AAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNG NYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIV ATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKT GVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDA FFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH >1776 bp ATGTCTTCTCTCTCAGCCTTATTTAGTGTCTCTGACAAAACCGGCCTTGTGGAATTTGCA AGAAACCTGACCGCTCTTGGTTTGAACCTGGTCGCTTCCGGAGGGACTGCAAAAGCTCTC AGGGATGCTGGTCTGGCAGTCAGAGATGTCTCTGAGTTGACGGGATTTCCTGAAATGTTG GGGGGACGTGTGAAAACTTTGCATCCTGCAGTCCATGCTGGAATCCTAGCTCGTAATATT CCAGAAGATAATGCTGACATGGCCAGACTTGATTTCAATCTTATAAGAGTTGTCGCCTGC AATCTCTATCCCTTTGTAAAGACAGTGGCTTCTCCAGGTGTAACTGTTGAGGAGGCTGTG GAGCAAATTGACATTGGTGGAGTAACCTTACTGAGAGCTGCAGCCAAAAACCACGCTCGA GTGACAGTGGTGTGTGAACCAGAGGACTATGTGGTGGTGTCCACGGAGATGCAGAGCTCC GAGAGTAAGGGCACCTCCTTGGAGACTAGACGCCAGTTAGCCTTGAAGGCATTCACTCAT ACGGCACAATATGATGAAGCAATTTCAGATTATTTCAGGAAACAGTACAGCAAAGGCGTA TCTCAGATGCCCTTGAGATATGGAATGAACCCACATCAGACCCCTGCCCAGCTGTACACA CTGCAGCCCAAGCTTCCCATCACAGTTCTAAATGGAGCCCCTGGATTTATAAACTTGTGC GATGCTTTGAACGCCTGGCAGCTGGTGAAGGAACTCAAGGAGGCTTTAGGTATTCCAGCC GCTGCCTCTTTCAAACATGTCAGCCCAGCAGGTGCTGCTGTTGGAATTCCACTCAGTGAA GATGAGGCCAAAGTCTGCATGGTTTATGATCTCTATAAAACCCTCACACCCATCTCAGCG GCATATGCAAGAGCAAGAGGGGCTGATAGGATGTCTTCATTTGGTGATTTTGTTGCATTG TCTGATGTTTGTGATGTACCAACTGCAAAAATTATTTCCAGAGAAGTATCTGATGGTATA ATTGCCCCAGGATATGAAGAAGAAGCCTTGACAATACTTTCCAAAAAGAAAAATGGAAAC TATTGTGTCCTTCAGATGGACCAATCTTACAAACCAGATGAAAATGAAGTTCGAACTCTC TTTGGTCTTCATTTAAGCCAGAAGAGAAATAATGGTGTCGTCGACAAGTCATTATTTAGC AATGTTGTTACCAAAAATAAAGATTTGCCAGAGTCTGCCCTCCGAGACCTCATCGTAGCC ACCATTGCTGTCAAGTACACTCAGTCTAACTCTGTGTGCTACGCCAAGAACGGGCAGGTT ATCGGCATTGGAGCAGGACAGCAGTCTCGTATACACTGCACTCGCCTTGCAGGAGATAAG GCAAACTATTGGTGGCTTAGACACCATCCACAAGTGCTTTCGATGAAGTTTAAAACAGGA GTGAAGAGAGCAGAAATCTCCAATGCCATCGATCAATATGTGACTGGAACCATTGGCGAG GATGAAGATTTGATAAAGTGGAAGGCACTGTTTGAGGAAGTCCCTGAGTTACTCACTGAG GCAGAGAAGAAGGAATGGGTTGAGAAACTGACTGAAGTTTCTATCAGCTCTGATGCCTTC TTCCCTTTCCGAGATAACGTAGACAGAGCTAAAAGGAGTGGTGTGGCGTACATTGCGGCT CCCTCCGGTTCTGCTGCTGACAAAGTTGTGATTGAGGCCTGCGACGAACTGGGAATCATC CTCGCTCATACGAACCTTCGGCTCTTCCACCACTGA PF01808 AICARFT_IMPCHas PF02142 MGS function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines function hydrolase activity function hydroxymethyl-, formyl- and related transferase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function cyclohydrolase activity function transferase activity function phosphoribosylaminoimidazolecarboxamide formyltransferase activity function transferase activity, transferring one-carbon groups function IMP cyclohydrolase activity function methyltransferase activity function glycine hydroxymethyltransferase activity function catalytic activity process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Aminophenols Pyrimidines and Pyrimidine Derivatives Aminothiazoles Polyamines Enols Secondary Amines phenol derivative benzene pyrimidine 1,3-thiazolamine enol polyamine secondary amine amine organonitrogen compound logP 3.42 ALOGPS logS -4.2 ALOGPS Water Solubility 2.00e-02 g/l ALOGPS logP 2.84 ChemAxon IUPAC Name 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol ChemAxon Traditional IUPAC Name 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol ChemAxon Molecular Weight 313.378 ChemAxon Monoisotopic Weight 313.099730817 ChemAxon SMILES CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1 ChemAxon Molecular Formula C15H15N5OS ChemAxon InChI InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20) ChemAxon InChIKey InChIKey=OTMLAWRVLMYMDF-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 82.96 ChemAxon Refractivity 87.15 ChemAxon Polarizability 32.88 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.23 ChemAxon pKa (strongest basic) 3.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447960 PubChem Substance 46505843 ChemSpider 394905 BindingDB 8054 PDB CK6 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Aminophenols Pyrimidines and Pyrimidine Derivatives Polyamines Enols Secondary Amines phenol derivative benzene pyrimidine enol polyamine secondary amine amine organonitrogen compound logP 3.25 ALOGPS logS -4.3 ALOGPS Water Solubility 1.58e-02 g/l ALOGPS logP 2.81 ChemAxon IUPAC Name 3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol ChemAxon Traditional IUPAC Name 3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol ChemAxon Molecular Weight 298.363 ChemAxon Monoisotopic Weight 298.08883178 ChemAxon SMILES CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1 ChemAxon Molecular Formula C15H14N4OS ChemAxon InChI InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19) ChemAxon InChIKey InChIKey=JJDRRZFRTKZLFT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 70.93 ChemAxon Refractivity 81.92 ChemAxon Polarizability 31.42 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.63 ChemAxon pKa (strongest basic) 2.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447959 PubChem Substance 46506305 ChemSpider 394904 BindingDB 8050 PDB CK5 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Aminothiazoles Benzene and Substituted Derivatives Ketones Enolates Polyamines Secondary Amines 1,3-thiazolamine benzene ketone enolate polyamine secondary amine organonitrogen compound amine carbonyl group logP 3.16 ALOGPS logS -3.8 ALOGPS Water Solubility 3.69e-02 g/l ALOGPS logP 2.58 ChemAxon IUPAC Name 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one ChemAxon Traditional IUPAC Name 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone ChemAxon Molecular Weight 232.301 ChemAxon Monoisotopic Weight 232.067033706 ChemAxon SMILES CC(=O)C1=C(C)N=C(NC2=CC=CC=C2)S1 ChemAxon Molecular Formula C12H12N2OS ChemAxon InChI InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14) ChemAxon InChIKey InChIKey=UIIUOFPGDKBCEZ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 41.99 ChemAxon Refractivity 64 ChemAxon Polarizability 24.92 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 12.65 ChemAxon pKa (strongest basic) 1.77 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 735838 PubChem Substance 99444830 ChemSpider 642992 PDB P4T BE0000801 3-oxoacyl-[acyl-carrier-protein] synthase 1 Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-oxoacyl-[acyl-carrier-protein] synthase 1 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty acids fabB Cytoplasm None 5.25 42614.0 Escherichia coli (strain K12) GenBank Gene Database M24427 GenBank Protein Database 145884 UniProtKB P0A953 UniProt Accession FABB_ECOLI 3-oxoacyl- [acyl-carrier-protein] synthase I Beta-ketoacyl-ACP synthase I EC 2.3.1.41 KAS I >3-oxoacyl-[acyl-carrier-protein] synthase 1 MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLI DRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAM RGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLG KQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVV EELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGT STPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSIN IEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKD >1221 bp ATGAAACGTGCAGTGATTACTGGCCTGGGCATTGTTTCCAGCATCGGTAATAACCAGCAG GAAGTCCTGGCATCTCTGCGTGAAGGACGTTCAGGGATCACTTTCTCTCAGGAGCTGAAG GATTCCGGCATGCGTAGCCACGTCTGGGGCAACGTAAAACTGGATACCACTGGCCTCATT GACCGCAAAGTTGTGCGCTTTATGAGCGACGCATCCATTTATGCATTCCTTTCTATGGAG CAGGCAATCGCTGATGCGGGCCTCTCTCCGGAAGCTTACCAGAATAACCCGCGCGTTGGC CTGATTGCAGGTTCCGGCGGCGGCTCCCCGCGTTTCCAGGTGTTCGGCGCTGACGCAATG CGCGGCCCGCGCGGCCTGAAAGCGGTTGGCCCGTATGTGGTCACCAAAGCGATGGCATCC GGCGTTTCTGCCTGCCTCGCCACCCCGTTTAAAATTCATGGCGTTAACTACTCCATCAGC TCCGCGTGTGCGACTTCCGCACACTGTATCGGTAACGCAGTAGAGCAGATCCAACTGGGC AAACAGGACATCGTGTTTGCTGGCGGCGGCGAAGAGCTGTGCTGGGAAATGGCTTGCGAA TTCGACGCAATGGGTGCGCTGTCTACTAAATACAACGACACCCCGGAAAAAGCCTCCCGT ACTTACGACGCTCACCGTGACGGTTTCGTTATCGCTGGCGGCGGCGGTATGGTAGTGGTT GAAGAGCTGGAACACGCGCTGGCGCGTGGTGCTCACATCTATGCTGAAATCGTTGGCTAC GGCGCAACCTCTGATGGTGCAGACATGGTTGCTCCGTCTGGCGAAGGCGCAGTACGCTGC ATGAAGATGGCGATGCATGGCGTTGATACCCCAATCGATTACCTGAACTCCCACGGTACT TCGACTCCGGTTGGCGACGTGAAAGAGCTGGCAGCTATCCGTGAAGTGTTCGGCGATAAG AGCCCGGCGATTTCTGCAACCAAAGCCATGACCGGTCACTCTCTGGGCGCTGCTGGCGTA CAGGAAGCTATCTACTCTCTGCTGATGCTGGAACACGGCTTCATCGCCCCGAGCATCAAC ATTGAAGAGCTGGACGAGCAGGCTGCAGGTCTGAACATCGTGACCGAAACGACCGATCGC GAACTGACCACCGTTATGTCTAACAGCTTCGGCTTCGGCGGCACCAACGCCACGCTGGTA ATGCGCAAGCTGAAAGATTAA PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C function catalytic activity process physiological process process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process fatty acid biosynthesis "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Benzene and Substituted Derivatives Diazinanes Piperazines Semicarbazides Pyrazoles Tertiary Amines Ketones Polyamines 1,4-diazinane piperazine benzene semicarbazide pyrazole ketone tertiary amine polyamine organonitrogen compound amine hydrazine derivative carbonyl group logP 2.06 ALOGPS logS -4.2 ALOGPS Water Solubility 3.03e-02 g/l ALOGPS logP 1.54 ChemAxon IUPAC Name 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea ChemAxon Traditional IUPAC Name 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea ChemAxon Molecular Weight 437.518 ChemAxon Monoisotopic Weight 437.163393705 ChemAxon SMILES CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1 ChemAxon Molecular Formula C21H23N7O2S ChemAxon InChI InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30) ChemAxon InChIKey InChIKey=KRKQVGZXTNLQSV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 106.25 ChemAxon Refractivity 120.75 ChemAxon Polarizability 46.71 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.74 ChemAxon pKa (strongest basic) 6.63 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288018 PubChem Substance 99444093 ChemSpider 4450263 PDB D42 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Benzene and Substituted Derivatives Pyrimidines and Pyrimidine Derivatives Secondary Amines Polyamines Organofluorides Alkyl Fluorides pyrimidine benzene polyamine secondary amine organonitrogen compound amine organofluoride organohalogen alkyl halide alkyl fluoride logP 4.62 ALOGPS logS -5.2 ALOGPS Water Solubility 2.24e-03 g/l ALOGPS logP 3.99 ChemAxon IUPAC Name 4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine ChemAxon Traditional IUPAC Name 4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine ChemAxon Molecular Weight 350.361 ChemAxon Monoisotopic Weight 350.081301741 ChemAxon SMILES CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1 ChemAxon Molecular Formula C16H13F3N4S ChemAxon InChI InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23) ChemAxon InChIKey InChIKey=MEZFDQUDLQCVNX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 50.7 ChemAxon Refractivity 85.92 ChemAxon Polarizability 32.83 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.07 ChemAxon pKa (strongest basic) 2.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447958 PubChem Substance 46506632 ChemSpider 394903 BindingDB 8049 PDB CK4 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle process regulation of biological process process regulation of physiological process "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Benzene and Substituted Derivatives Pyrimidines and Pyrimidine Derivatives Tertiary Amines Polyamines Secondary Amines benzene pyrimidine tertiary amine secondary amine polyamine amine organonitrogen compound logP 4.21 ALOGPS logS -4.4 ALOGPS Water Solubility 1.41e-02 g/l ALOGPS logP 3.22 ChemAxon IUPAC Name 4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine ChemAxon Traditional IUPAC Name 4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine ChemAxon Molecular Weight 325.431 ChemAxon Monoisotopic Weight 325.136116323 ChemAxon SMILES CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1 ChemAxon Molecular Formula C17H19N5S ChemAxon InChI InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21) ChemAxon InChIKey InChIKey=FGGSNQOBRJVAKL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 53.94 ChemAxon Refractivity 94.37 ChemAxon Polarizability 36 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.57 ChemAxon pKa (strongest basic) 5.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447962 PubChem Substance 99444033 ChemSpider 394907 PDB CK8 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle process regulation of biological process process regulation of physiological process process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Pyrimidines and Pyrimidine Derivatives Amidoximes Polyamines pyrimidine amidoxime group polyamine amidine organonitrogen compound amine logP 1.56 ALOGPS logS -3.4 ALOGPS Water Solubility 1.09e-01 g/l ALOGPS logP 0.87 ChemAxon IUPAC Name (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide ChemAxon Traditional IUPAC Name (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide ChemAxon Molecular Weight 249.292 ChemAxon Monoisotopic Weight 249.068430689 ChemAxon SMILES CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1 ChemAxon Molecular Formula C10H11N5OS ChemAxon InChI InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15) ChemAxon InChIKey InChIKey=OVKZTPFHUYGZBI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 83.29 ChemAxon Refractivity 65.65 ChemAxon Polarizability 25.36 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.44 ChemAxon pKa (strongest basic) 2.64 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9547884 PubChem Substance 46506878 ChemSpider 394902 PDB CK3 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Pyrimidines and Pyrimidine Derivatives Primary Aromatic Amines Polyamines pyrimidine primary aromatic amine polyamine primary amine amine organonitrogen compound logP 1.6 ALOGPS logS -2.9 ALOGPS Water Solubility 2.59e-01 g/l ALOGPS logP 0.84 ChemAxon IUPAC Name 4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine ChemAxon Traditional IUPAC Name 4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine ChemAxon Molecular Weight 206.267 ChemAxon Monoisotopic Weight 206.06261703 ChemAxon SMILES CC1=NC(C)=C(S1)C1=NC(N)=NC=C1 ChemAxon Molecular Formula C9H10N4S ChemAxon InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13) ChemAxon InChIKey InChIKey=CTFDMGIBHFQWKB-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 64.69 ChemAxon Refractivity 56.16 ChemAxon Polarizability 21.53 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 16.36 ChemAxon pKa (strongest basic) 3.26 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447956 PubChem Substance 46506617 ChemSpider 394901 BindingDB 8037 PDB CK2 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle process regulation of biological process process regulation of physiological process "1
" experimental This compound belongs to the 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 4 only. 2,4-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Primary Aromatic Amines Aminothiazoles Enolates Polyamines Aldehydes 1,3-thiazolamine primary aromatic amine enolate polyamine primary amine amine organonitrogen compound aldehyde logP 1.19 ALOGPS logS -1.9 ALOGPS Water Solubility 2.37e+00 g/l ALOGPS logP 0.83 ChemAxon IUPAC Name (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal ChemAxon Traditional IUPAC Name (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal ChemAxon Molecular Weight 170.232 ChemAxon Monoisotopic Weight 170.051383642 ChemAxon SMILES [H][C@](C)(CC1=CSC(N)=N1)C=O ChemAxon Molecular Formula C7H10N2OS ChemAxon InChI InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1 ChemAxon InChIKey InChIKey=KFMAJVLZSDMFBV-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 55.98 ChemAxon Refractivity 44.57 ChemAxon Polarizability 17.44 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.42 ChemAxon pKa (strongest basic) 4.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288557 PubChem Substance 46506107 ChemSpider 4450696 PDB HII BE0000270 Renin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Renin Involved in aspartic-type endopeptidase activity Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney REN 1q32 Secreted protein. Membrane. Associated to membranes via binding to ATP6AP2 None 7.07 45058.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9958 GenAtlas REN GeneCards REN GenBank Gene Database L00073 GenBank Protein Database 190994 UniProtKB P00797 UniProt Accession RENI_HUMAN Angiotensinogenase EC 3.4.23.15 Renin precursor >Renin precursor MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEW SQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEM PALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGG QIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISG STSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKK LCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR >1221 bp ATGGATGGATGGAGAAGGATGCCTCGCTGGGGACTGCTGCTGCTGCTCTGGGGCTCCTGT ACCTTTGGTCTCCCGACAGACACCACCACCTTTAAACGGATCTTCCTCAAGAGAATGCCC TCAATCCGAGAAAGCCTGAAGGAACGAGGTGTGGACATGGCCAGGCTTGGTCCCGAGTGG AGCCAACCCATGAAGAGGCTGACACTTGGCAACACCACCTCCTCCGTGATCCTCACCAAC TACATGGACACCCAGTACTATGGCGAGATTGGCATCGGCACCCCACCCCAGACCTTCAAA GTCGTCTTTGACACTGGTTCGTCCAATGTTTGGGTGCCCTCCTCCAAGTGCAGCCGTCTC TACACTGCCTGTGTGTATCACAAGCTCTTCGATGCTTCGGATTCCTCCAGCTACAAGCAC AATGGAACAGAACTCACCCTCCGCTATTCAACAGGGACAGTCAGTGGCTTTCTCAGCCAG GACATCATCACCGTGGGTGGAATCACGGTGACACAGATGTTTGGAGAGGTCACGGAGATG CCCGCCTTACCCTTCATGCTGGCCGAGTTTGATGGGGTTGTGGGCATGGGCTTCATTGAA CAGGCCATTGGCAGGGTCACCCCTATCTTCGACAACATCATCTCCCAAGGGGTGCTAAAA GAGGACGTCTTCTCTTTCTACTACAACAGAGATTCCGAGAATTCCCAATCGCTGGGAGGA CAGATTGTGCTGGGAGGCAGCGACCCCCAGCATTACGAAGGGAATTTCCACTATATCAAC CTCATCAAGACTGGTGTCTGGCAGATTCAAATGAAGGGGGTGTCTGTGGGGTCATCCACC TTGCTCTGTGAAGACGGCTGCCTGGCATTGGTAGACACCGGTGCATCCTACATCTCAGGT TCTACCAGCTCCATAGAGAAGCTCATGGAGGCCTTGGGAGCCAAGAAGAGGCTGTTTGAT TATGTCGTGAAGTGTAACGAGGGCCCTACACTCCCCGACATCTCTTTCCACCTGGGAGGC AAAGAATACACGCTCACCAGCGCGGACTATGTATTTCAGGAATCCTACAGTAGTAAAAAG CTGTGCACACTGGCCATCCACGCCATGGATATCCCGCCACCCACTGGACCCACCTGGGCC CTGGGGGCCACCTTCATCCGAAAGTTCTACACAGAGTTTGATCGGCGTAACAACCGCATT GGCTTCGCCTTGGCCCGCTGA PF07966 A1_Propeptide PF00026 Asp function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 4 only. 2,4-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Pyrimidines and Pyrimidine Derivatives Aminothiazoles Primary Aromatic Amines Polyamines 1,3-thiazolamine pyrimidine primary aromatic amine polyamine amine primary amine organonitrogen compound logP 0.86 ALOGPS logS -2.2 ALOGPS Water Solubility 1.24e+00 g/l ALOGPS logP 0.83 ChemAxon IUPAC Name 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine ChemAxon Traditional IUPAC Name 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine ChemAxon Molecular Weight 193.229 ChemAxon Monoisotopic Weight 193.042215939 ChemAxon SMILES NC1=NC(=CS1)C1=NC(N)=NC=C1 ChemAxon Molecular Formula C7H7N5S ChemAxon InChI InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11) ChemAxon InChIKey InChIKey=FHERIFNAOMUFRM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 90.71 ChemAxon Refractivity 51.14 ChemAxon Polarizability 18.89 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.08 ChemAxon pKa (strongest basic) 2.94 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 13582275 PubChem Substance 99444546 ChemSpider 10536522 PDB L22 BE0004154 Biotin carboxylase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Biotin carboxylase Lipid transport and metabolism This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA accC None 7.12 49320.3 Escherichia coli (strain K12) GeneCards accC GenBank Gene Database M79446 GenBank Protein Database 145896 UniProtKB P24182 UniProt Accession ACCC_ECOLI ACC Acetyl-CoA carboxylase subunit A >Biotin carboxylase MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSY LNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAI AAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQ SISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVV EEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAP GGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDL QIRIMNDENFQHGGTNIHYLEKKLGLQEK >1350 bp ATGCTGGATAAAATTGTTATTGCCAACCGCGGCGAGATTGCATTGCGTATTCTTCGTGCC TGTAAAGAACTGGGCATCAAGACTGTCGCTGTGCACTCCAGCGCGGATCGCGATCTAAAA CACGTATTACTGGCAGATGAAACGGTCTGTATTGGCCCTGCTCCGTCAGTAAAAAGTTAT CTGAACATCCCGGCAATCATCAGCGCCGCTGAAATCACCGGCGCAGTAGCAATCCATCCG GGTTACGGCTTCCTCTCCGAGAACGCCAACTTTGCCGAGCAGGTTGAACGCTCCGGCTTT ATCTTCATTGGCCCGAAAGCAGAAACCATTCGCCTGATGGGCGACAAAGTATCCGCAATC GCGGCGATGAAAAAAGCGGGCGTCCCTTGCGTACCGGGTTCTGACGGCCCGCTGGGCGAC GATATGGATAAAAACCGTGCCATTGCTAAACGCATTGGTTATCCGGTGATTATCAAAGCC TCCGGCGGCGGCGGCGGTCGCGGTATGCGCGTAGTGCGCGGCGACGCTGAACTGGCACAA TCCATCTCCATGACCCGTGCGGAAGCGAAAGCTGCTTTCAGCAACGATATGGTTTACATG GAGAAATACCTGGAAAATCCTCGCCACGTCGAGATTCAGGTACTGGCTGACGGTCAGGGC AACGCTATCTATCTGGCGGAACGTGACTGCTCCATGCAACGCCGCCACCAGAAAGTGGTC GAAGAAGCGCCAGCACCGGGCATTACCCCGGAACTGCGTCGCTACATCGGCGAACGTTGC GCTAAAGCGTGTGTTGATATCGGCTATCGCGGTGCAGGTACTTTCGAGTTCCTGTTCGAA AACGGCGAGTTCTATTTCATCGAAATGAACACCCGTATTCAGGTAGAACACCCGGTTACA GAAATGATCACCGGCGTTGACCTGATCAAAGAACAGATGCGTATCGCTGCCGGTCAACCG CTGTCGATCAAGCAAGAAGAAGTTCACGTTCGCGGCCATGCGGTGGAATGTCGTATCAAC GCCGAAGATCCGAACACCTTCCTGCCAAGTCCGGGCAAAATCACCCGTTTCCACGCACCT GGCGGTTTTGGCGTACGTTGGGAGTCTCATATCTACGCGGGCTACACCGTACCGCCGTAC TATGACTCAATGATCGGTAAGCTGATTTGCTACGGTGAAAACCGTGACGTGGCGATTGCC CGCATGAAGAATGCGCTGCAGGAGCTGATCATCGACGGTATCAAAACCAACGTTGATCTG CAGATCCGCATCATGAATGACGAGAACTTCCAGCATGGTGGCACTAACATCCACTATCTG GAGAAAAAACTCGGTCTTCAGGAAAAATAA PF02785 Biotin_carb_C PF00289 CPSase_L_chain PF02786 CPSase_L_D2 function ATP binding function ligase activity function biotin binding function binding function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function vitamin binding process physiological process process metabolism "1
" experimental This compound belongs to the 2,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 5 only. 2,5-disubstituted Oxazoles Organic Compounds Heterocyclic Compounds Azoles Oxazoles Benzene and Substituted Derivatives Primary Aromatic Amines Tertiary Carboxylic Acid Amides Tertiary Amines Enolates Carboxylic Acids Polyamines benzene primary aromatic amine tertiary carboxylic acid amide tertiary amine carboxamide group carboxylic acid polyamine enolate carboxylic acid derivative amine primary amine organonitrogen compound logP 2.48 ALOGPS logS -3.6 ALOGPS Water Solubility 7.17e-02 g/l ALOGPS logP 2.44 ChemAxon IUPAC Name 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide ChemAxon Traditional IUPAC Name 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide ChemAxon Molecular Weight 307.3465 ChemAxon Monoisotopic Weight 307.132076803 ChemAxon SMILES NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1 ChemAxon Molecular Formula C18H17N3O2 ChemAxon InChI InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20) ChemAxon InChIKey InChIKey=KIJXWOGFYAWTNC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 72.36 ChemAxon Refractivity 88.92 ChemAxon Polarizability 31.53 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.6 ChemAxon pKa (strongest basic) 1.22 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25271555 PubChem Substance 99444786 PDB OA2 BE0004154 Biotin carboxylase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Biotin carboxylase Lipid transport and metabolism This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA accC None 7.12 49320.3 Escherichia coli (strain K12) GeneCards accC GenBank Gene Database M79446 GenBank Protein Database 145896 UniProtKB P24182 UniProt Accession ACCC_ECOLI ACC Acetyl-CoA carboxylase subunit A >Biotin carboxylase MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSY LNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAI AAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQ SISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVV EEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAP GGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDL QIRIMNDENFQHGGTNIHYLEKKLGLQEK >1350 bp ATGCTGGATAAAATTGTTATTGCCAACCGCGGCGAGATTGCATTGCGTATTCTTCGTGCC TGTAAAGAACTGGGCATCAAGACTGTCGCTGTGCACTCCAGCGCGGATCGCGATCTAAAA CACGTATTACTGGCAGATGAAACGGTCTGTATTGGCCCTGCTCCGTCAGTAAAAAGTTAT CTGAACATCCCGGCAATCATCAGCGCCGCTGAAATCACCGGCGCAGTAGCAATCCATCCG GGTTACGGCTTCCTCTCCGAGAACGCCAACTTTGCCGAGCAGGTTGAACGCTCCGGCTTT ATCTTCATTGGCCCGAAAGCAGAAACCATTCGCCTGATGGGCGACAAAGTATCCGCAATC GCGGCGATGAAAAAAGCGGGCGTCCCTTGCGTACCGGGTTCTGACGGCCCGCTGGGCGAC GATATGGATAAAAACCGTGCCATTGCTAAACGCATTGGTTATCCGGTGATTATCAAAGCC TCCGGCGGCGGCGGCGGTCGCGGTATGCGCGTAGTGCGCGGCGACGCTGAACTGGCACAA TCCATCTCCATGACCCGTGCGGAAGCGAAAGCTGCTTTCAGCAACGATATGGTTTACATG GAGAAATACCTGGAAAATCCTCGCCACGTCGAGATTCAGGTACTGGCTGACGGTCAGGGC AACGCTATCTATCTGGCGGAACGTGACTGCTCCATGCAACGCCGCCACCAGAAAGTGGTC GAAGAAGCGCCAGCACCGGGCATTACCCCGGAACTGCGTCGCTACATCGGCGAACGTTGC GCTAAAGCGTGTGTTGATATCGGCTATCGCGGTGCAGGTACTTTCGAGTTCCTGTTCGAA AACGGCGAGTTCTATTTCATCGAAATGAACACCCGTATTCAGGTAGAACACCCGGTTACA GAAATGATCACCGGCGTTGACCTGATCAAAGAACAGATGCGTATCGCTGCCGGTCAACCG CTGTCGATCAAGCAAGAAGAAGTTCACGTTCGCGGCCATGCGGTGGAATGTCGTATCAAC GCCGAAGATCCGAACACCTTCCTGCCAAGTCCGGGCAAAATCACCCGTTTCCACGCACCT GGCGGTTTTGGCGTACGTTGGGAGTCTCATATCTACGCGGGCTACACCGTACCGCCGTAC TATGACTCAATGATCGGTAAGCTGATTTGCTACGGTGAAAACCGTGACGTGGCGATTGCC CGCATGAAGAATGCGCTGCAGGAGCTGATCATCGACGGTATCAAAACCAACGTTGATCTG CAGATCCGCATCATGAATGACGAGAACTTCCAGCATGGTGGCACTAACATCCACTATCTG GAGAAAAAACTCGGTCTTCAGGAAAAATAA PF02785 Biotin_carb_C PF00289 CPSase_L_chain PF02786 CPSase_L_D2 function ATP binding function ligase activity function biotin binding function binding function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function vitamin binding process physiological process process metabolism "1
" experimental This compound belongs to the 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only. 2,5-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Benzene and Substituted Derivatives Pyrazoles Polyamines benzene pyrazole polyamine organonitrogen compound logP 2.81 ALOGPS logS -3.6 ALOGPS Water Solubility 5.22e-02 g/l ALOGPS logP 2.99 ChemAxon IUPAC Name 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole ChemAxon Traditional IUPAC Name 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole ChemAxon Molecular Weight 227.285 ChemAxon Monoisotopic Weight 227.051717993 ChemAxon SMILES N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9N3S ChemAxon InChI InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15) ChemAxon InChIKey InChIKey=NRAHRUHGPGBWSI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 41.57 ChemAxon Refractivity 74.6 ChemAxon Polarizability 24.21 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.17 ChemAxon pKa (strongest basic) 1.88 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2763788 PubChem Substance 99444085 ChemSpider 2044471 PDB D26 BE0001167 Hematopoietic prostaglandin D synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hematopoietic prostaglandin D synthase Involved in prostaglandin-D synthase activity Catalyzes the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation HPGDS Cytoplasm None 5.64 23344.0 Human GenBank Gene Database D82073 GenBank Protein Database 3046817 UniProtKB O60760 UniProt Accession HPGDS_HUMAN EC 5.3.99.2 Glutathione-dependent PGD synthetase H-PGDS Hematopoietic prostaglandin D synthase Prostaglandin-H2 D-isomerase >Glutathione-requiring prostaglandin D synthase MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLT LHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELL TYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKK VQAIPAVANWIKRRPQTKL >600 bp ATGCCAAACTACAAACTCACTTATTTTAATATGAGGGGGAGAGCAGAAATTATTCGTTAC ATATTTGCTTATTTGGACATACAGTATGAAGACCACAGAATAGAACAAGCTGACTGGCCT GAAATCAAATCAACTCTCCCATTTGGAAAAATCCCCATTTTGGAAGTTGATGGACTTACT CTTCACCAGAGCCTAGCAATAGCAAGATATTTGACCAAAAACACAGATTTGGCTGGAAAC ACAGAAATGGAACAATGTCATGTTGATGCTATTGTGGACACTCTGGATGATTTCATGTCA TGTTTTCCTTGGGCAGAGAAAAAGCAAGATGTGAAAGAGCAGATGTTCAATGAGCTGCTC ACGTATAATGCGCCTCATCTTATGCAAGACTTGGACACATATTTAGGGGGGAGAGAATGG CTTATTGGTAACTCTGTAACTTGGGCAGACTTCTACTGGGAGATTTGCAGTACCACACTT TTGGTCTTTAAGCCTGACCTGTTAGACAACCATCCAAGGCTGGTGACTTTACGGAAGAAA GTCCAAGCCATTCCTGCCGTCGCTAACTGGATAAAACGAAGGCCCCAAACCAAACTCTAG PF00043 GST_C PF02798 GST_N "1
" experimental This compound belongs to the 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only. 2,5-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Primary Aromatic Amines Benzene and Substituted Derivatives Aminothiazoles Polyamines 1,3-thiazolamine benzene primary aromatic amine polyamine amine primary amine organonitrogen compound logP 2.3 ALOGPS logS -2.8 ALOGPS Water Solubility 3.16e-01 g/l ALOGPS logP 2.71 ChemAxon IUPAC Name 5-benzyl-1,3-thiazol-2-amine ChemAxon Traditional IUPAC Name 5-benzyl-1,3-thiazol-2-amine ChemAxon Molecular Weight 190.265 ChemAxon Monoisotopic Weight 190.05646902 ChemAxon SMILES NC1=NC=C(CC2=CC=CC=C2)S1 ChemAxon Molecular Formula C10H10N2S ChemAxon InChI InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12) ChemAxon InChIKey InChIKey=FJIMLXBJUVLMMN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 38.91 ChemAxon Refractivity 55.12 ChemAxon Polarizability 20 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.44 ChemAxon pKa (strongest basic) 5.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 691952 PubChem Substance 99444585 ChemSpider 602880 PDB LL2 BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "1
" experimental This compound belongs to the 2-phenylbenzofurans. 2-Phenylbenzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenylbenzofurans Stilbenes Benzonitriles Phenols and Derivatives Furans Polyamines Enols Nitriles benzonitrile phenol derivative benzene furan carbonitrile nitrile polyamine enol organonitrogen compound logP 3.01 ALOGPS logS -3 ALOGPS Water Solubility 2.63e-01 g/l ALOGPS logP 2.95 ChemAxon IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile ChemAxon Traditional IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile ChemAxon Molecular Weight 251.2369 ChemAxon Monoisotopic Weight 251.058243159 ChemAxon SMILES OC1=CC=C(C=C1)C1=CC2=C(O1)C(=CC(O)=C2)C#N ChemAxon Molecular Formula C15H9NO3 ChemAxon InChI InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H ChemAxon InChIKey InChIKey=GGEKOZPXKBYLNK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.39 ChemAxon Refractivity 69.6 ChemAxon Polarizability 26.1 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.9 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 656952 PubChem Substance 99443669 ChemSpider 571192 PDB 697 BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription "1
" experimental This compound belongs to the 2-phenylbenzofurans. 2-Phenylbenzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenylbenzofurans Stilbenes Benzyl Cyanides Phenols and Derivatives Furans Polyamines Enols Nitriles benzyl-cyanide phenol derivative benzene furan carbonitrile nitrile polyamine enol organonitrogen compound logP 3.52 ALOGPS logS -3 ALOGPS Water Solubility 2.42e-01 g/l ALOGPS logP 2.79 ChemAxon IUPAC Name 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile ChemAxon Traditional IUPAC Name 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile ChemAxon Molecular Weight 265.2634 ChemAxon Monoisotopic Weight 265.073893223 ChemAxon SMILES OC1=CC=C(C=C1)C1=CC2=C(O1)C(CC#N)=CC(O)=C2 ChemAxon Molecular Formula C16H11NO3 ChemAxon InChI InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2 ChemAxon InChIKey InChIKey=ZKJVCUXZMYKTLT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.39 ChemAxon Refractivity 74.16 ChemAxon Polarizability 28.03 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.75 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 656953 PubChem Substance 99443398 ChemSpider 571193 PDB 244 BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "1
" experimental This compound belongs to the 2-phenylbenzofurans. 2-Phenylbenzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenylbenzofurans Stilbenes Phenols and Derivatives Furans Polyamines Enols phenol derivative benzene furan polyamine enol logP 3.19 ALOGPS logS -3.3 ALOGPS Water Solubility 1.12e-01 g/l ALOGPS logP 3.09 ChemAxon IUPAC Name 2-(4-hydroxyphenyl)-1-benzofuran-5-ol ChemAxon Traditional IUPAC Name 2-(4-hydroxyphenyl)-1-benzofuran-5-ol ChemAxon Molecular Weight 226.2274 ChemAxon Monoisotopic Weight 226.062994186 ChemAxon SMILES OC1=CC=C(C=C1)C1=CC2=C(O1)C=CC(O)=C2 ChemAxon Molecular Formula C14H10O3 ChemAxon InChI InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H ChemAxon InChIKey InChIKey=SNNNDCMXZYWCCI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 53.6 ChemAxon Refractivity 63.87 ChemAxon Polarizability 24.14 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.13 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 656936 PubChem Substance 99443503 ChemSpider 571182 PDB 397 BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism "1
" experimental This compound belongs to the 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. 4,5-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Organic Phosphoric Acids Organophosphate Esters Polyamines organic phosphate phosphoric acid ester polyamine organonitrogen compound logP 0.09 ALOGPS logS -1.9 ALOGPS Water Solubility 2.73e+00 g/l ALOGPS logP -0.51 ChemAxon IUPAC Name [2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid ChemAxon Traditional IUPAC Name 2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid ChemAxon Molecular Weight 223.187 ChemAxon Monoisotopic Weight 223.006815015 ChemAxon SMILES CC1=C(CCOP(O)(O)=O)SC=N1 ChemAxon Molecular Formula C6H10NO4PS ChemAxon InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10) ChemAxon InChIKey InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 79.65 ChemAxon Refractivity 48.2 ChemAxon Polarizability 19.25 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.61 ChemAxon pKa (strongest basic) 2.58 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 17857 PubChem Compound 1137 PubChem Substance 46508962 PDB TZP BE0001327 Thiamine-phosphate synthase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thiamine-phosphate synthase Coenzyme transport and metabolism Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP) thiE None 4.99 23681.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 UniProtKB P39594 UniProt Accession THIE_BACSU EC 2.5.1.3 Thiamine-phosphate synthase TMP pyrophosphorylase TMP-PPase >Thiamine-phosphate pyrophosphorylase MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGGDALTGEARIK FAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQEDANAKEVRAAIGDMILGVSAHT MSEVKQAEEDGADYVGLGPIYPTETKKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDN AAPVIQAGADGVSMISAISQAEDPESAARKFREEIQTYKTGR >669 bp ATGACTCGTATTTCTCGGGAAATGATGAAAGAGTTATTATCTGTATACTTCATTATGGGG TCAAACAATACGAAAGCCGATCCTGTTACAGTTGTACAAAAAGCGTTAAAAGGCGGTGCC ACCCTGTACCAGTTCCGTGAAAAAGGCGGGGATGCGCTGACAGGAGAGGCTCGGATTAAA TTTGCTGAAAAAGCGCAGGCAGCTTGCCGTGAAGCTGGTGTTCCGTTCATTGTCAATGAT GATGTGGAATTGGCTCTGAATCTGAAAGCTGATGGTATCCACATCGGCCAGGAAGACGCA AATGCGAAAGAGGTAAGAGCTGCCATAGGTGATATGATTCTCGGCGTTTCTGCCCATACG ATGTCTGAGGTGAAGCAAGCCGAAGAAGACGGAGCGGATTATGTCGGGCTTGGGCCGATC TATCCGACTGAAACGAAAAAAGATACGAGAGCGGTACAGGGTGTATCTCTTATCGAAGCA GTGCGCCGCCAAGGCATCAGCATTCCAATTGTCGGCATCGGCGGAATCACAATAGATAAT GCCGCACCTGTTATCCAAGCGGGGGCCGATGGCGTCAGTATGATCAGCGCCATCAGTCAG GCGGAGGATCCTGAGAGTGCTGCACGCAAGTTTCGTGAGGAAATTCAAACGTATAAAACA GGAAGATAA PF02581 TMP-TENI function metal ion binding function catalytic activity function thiamin-phosphate diphosphorylase activity function magnesium ion binding function ion binding function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding process metabolism process cellular metabolism process thiamin biosynthesis process vitamin metabolism process water-soluble vitamin metabolism process thiamin and derivative metabolism process thiamin metabolism process physiological process "1
" experimental This compound belongs to the 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. 4,5-disubstituted Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Primary Alcohols Polyamines polyamine primary alcohol alcohol organonitrogen compound logP 0.67 ALOGPS logS -1.8 ALOGPS Water Solubility 2.26e+00 g/l ALOGPS logP 0.42 ChemAxon IUPAC Name 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol ChemAxon Traditional IUPAC Name 2-(4-methyl-1,3-thiazol-5-yl)ethanol ChemAxon Molecular Weight 143.207 ChemAxon Monoisotopic Weight 143.040484605 ChemAxon SMILES CC1=C(CCO)SC=N1 ChemAxon Molecular Formula C6H9NOS ChemAxon InChI InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 ChemAxon InChIKey InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 33.12 ChemAxon Refractivity 37.32 ChemAxon Polarizability 14.92 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.62 ChemAxon pKa (strongest basic) 3.12 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 1136 PubChem Substance 46508304 PDB TZE BE0001879 Hydroxyethylthiazole kinase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Hydroxyethylthiazole kinase Coenzyme transport and metabolism ATP + 4-methyl-5-(2-hydroxyethyl)thiazole = ADP + 4-methyl-5-(2-phosphonooxyethyl)thiazole thiM None 5.58 28214.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 UniProtKB P39593 UniProt Accession THIM_BACSU 4-methyl-5-beta- hydroxyethylthiazole kinase EC 2.7.1.50 TH kinase Thz kinase >Hydroxyethylthiazole kinase MDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAG ALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGATPFRTESARDIIREVRLAAI RGNAAEIAHTVGVTDWLIKGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHV YTLHNGHKLLTKVTGAGCLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKG PGSFQIELLNKLSTVTEQDVQEWATIERVTVS >819 bp ATGGATGCACAATCAGCAGCAAAATGTCTTACGGCTGTCCGCCGGCATAGCCCACTGGTG CATAGCATAACCAACAATGTCGTAACGAATTTCACAGCAAACGGCCTGCTCGCGCTCGGC GCATCGCCCGTTATGGCGTACGCAAAAGAAGAGGTCGCCGATATGGCGAAAATTGCGGGT GCACTCGTTTTAAATATCGGAACACTGAGCAAGGAGTCAGTCGAAGCGATGATCATCGCG GGAAAATCAGCTAATGAACATGGCGTTCCCGTCATTCTTGATCCTGTCGGTGCCGGAGCA ACACCGTTCCGCACTGAATCGGCACGTGACATCATTCGTGAGGTGCGCCTTGCTGCAATC AGAGGAAATGCGGCGGAAATTGCCCATACCGTCGGCGTGACCGATTGGCTGATCAAAGGT GTTGATGCGGGTGAAGGTGGAGGCGACATCATCCGGCTGGCTCAGCAGGCGGCACAAAAG CTAAACACGGTCATTGCGATAACTGGTGAAGTTGATGTCATAGCCGACACGTCACATGTA TACACCCTTCATAACGGCCACAAGCTGCTGACAAAAGTGACAGGCGCCGGTTGCCTGCTG ACTTCCGTCGTCGGTGCGTTTTGCGCTGTGGAAGAAAATCCATTGTTTGCTGCTATTGCG GCCATTTCTTCGTATGGGGTCGCCGCTCAGCTTGCCGCACAGCAGACGGCTGACAAAGGC CCTGGAAGCTTTCAGATTGAATTGCTGAACAAGCTTTCAACTGTTACTGAACAAGACGTC CAAGAATGGGCGACTATAGAAAGGGTGACTGTCTCATGA PF02110 HK function catalytic activity function hydroxyethylthiazole kinase activity function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity process metabolism process cellular metabolism process vitamin metabolism process water-soluble vitamin metabolism process thiamin and derivative metabolism process thiamin metabolism process physiological process process thiamin biosynthesis "1
" experimental This compound belongs to the 4-hydroxy-2-alkylquinolines. These are organic compounds containing a quinoline moeity with an hydroxyl group attached to the C4 atom, and an alkyl chain attached to the C2 atom. 4-Hydroxy-2-Alkylquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives 4-Hydroxy-2-Alkylquinolines Hydroxyquinolines Pyridinium Derivatives Benzene and Substituted Derivatives Polyamines hydroxyquinoline pyridinium benzene pyridine polyamine organonitrogen compound logP 2.56 ALOGPS logS -4.4 ALOGPS Water Solubility 1.00e-02 g/l ALOGPS logP 4.19 ChemAxon IUPAC Name 2-heptyl-4-hydroxyquinolin-1-ium-1-olate ChemAxon Traditional IUPAC Name hoqno ChemAxon Molecular Weight 259.3434 ChemAxon Monoisotopic Weight 259.157228921 ChemAxon SMILES CCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1 ChemAxon Molecular Formula C16H21NO2 ChemAxon InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 ChemAxon InChIKey InChIKey=NZPACTGCRWDXCJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 45.69 ChemAxon Refractivity 78.51 ChemAxon Polarizability 30.46 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.88 ChemAxon pKa (strongest basic) 1.22 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 28362 PubChem Compound 1561 PubChem Substance 99444389 ChemSpider 10649239 PDB HQO BE0000548 Fumarate reductase flavoprotein subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fumarate reductase flavoprotein subunit Energy production and conversion Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succinate dehydrogenase is used in aerobic growth frdA None 6.24 65841.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145263 UniProtKB P00363 UniProt Accession FRDA_ECOLI EC 1.3.99.1 >Fumarate reductase flavoprotein subunit QTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHD SFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMK IERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTL VQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSG ILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRK GNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGG IETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNG NEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLA ELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCT ERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKAN G >1809 bp GTGCAAACCTTTCAAGCCGATCTTGCCATTGTAGGCGCCGGTGGCGCGGGATTACGTGCT GCAATTGCTGCCGCGCAGGCAAATCCGAATGCAAAAATCGCACTAATCTCAAAAGTATAC CCGATGCGTAGCCATACCGTTGCTGCAGAAGGGGGCTCCGCCGCTGTCGCGCAGGATCAT GACAGCTTCGAATATCACTTTCACGATACAGTAGCGGGTGGCGACTGGTTGTGTGAGCAG GATGTCGTGGATTATTTCGTCCACCACTGCCCAACCGAAATGACCCAACTGGAACTGTGG GGATGCCCATGGAGCCGTCGCCCGGATGGTAGCGTCAACGTACGTCGCTTCGGCGGCATG AAAATCGAGCGCACCTGGTTCGCCGCCGATAAGACCGGCTTCCATATGCTGCACACGCTG TTCCAGACCTCTCTGCAATTCCCGCAGATCCAGCGTTTTGACGAACATTTCGTGCTGGAT ATTCTGGTTGATGATGGTCATGTTCGCGGCCTGGTAGCAATGAACATGATGGAAGGCACG CTGGTGCAGATCCGTGCTAACGCGGTCGTTATGGCTACTGGCGGTGCGGGTCGCGTTTAT CGTTACAACACCAACGGCGGCATCGTTACCGGTGACGGTATGGGTATGGCGCTAAGCCAC GGCGTTCCGCTGCGTGACATGGAATTCGTTCAGTATCACCCAACCGGTCTGCCAGGTTCC GGTATCCTGATGACCGAAGGTTGCCGCGGTGAAGGCGGTATTCTGGTCAACAAAAATGGC TACCGTTATCTGCAAGATTACGGCATGGGCCCGGAAACTCCGCTGGGCGAGCCGAAAAAC AAATATATGGAACTGGGTCCACGCGACAAAGTCTCTCAGGCCTTCTGGCACGAATGGCGT AAAGGCAACACCATCTCCACGCCGCGTGGCGATGTGGTTTATCTCGACTTGCGTCACCTC GGCGAGAAAAAACTGCATGAACGTCTGCCGTTCATCTGCGAACTGGCGAAAGCGTACGTT GGCGTCGATCCGGTTAAAGAACCGATTCCGGTACGTCCGACCGCACACTACACCATGGGC GGTATCGAAACCGATCAGAACTGTGAAACCCGCATTAAAGGTCTGTTCGCCGTGGGTGAA TGTTCCTCTGTTGGTCCGCACGGTGCAAACCGTCTGGGTTCTAACTCCCTGGCGGAACTG GTGGTCTTCGGCCGTCTGGCCGGTGAACAAGCGACAGAGCGTGCAGCAACTGCCGGTAAT GGCAACGAAGCGGCAATTGAAGCGCAGGCAGCTGGCGTTGAACAACGTCTGAAAGATCTG GTTAACCAGGATGGCGGCGAAAACTGGGCGAAGATCCGCGACGAAATGGGCCTGGCTATG GAAGAAGGCTGCGGTATCTACCGTACGCCGGAACTGATGCAGAAAACCATCGACAAGCTG GCAGAGCTGCAGGAACGCTTCAAGCGCGTGCGCATCACCGACACTTCCAGCGTGTTCAAC ACCGACCTGCTCTACACCATTGAACTGGGCCACGGTCTGAACGTTGCTGAATGTATGGCG CACTCCGCAATGGCACGTAAAGAGTCCCGCGGCGCGCACCAGCGTCTGGACGAAGGTTGC ACCGAGCGTGACGACGTCAACTTCCTCAAACACACCCTCGCCTTCCGCGATGCTGATGGC ACGACTCGCCTGGAGTACAGCGACGTGAAGATTACTACGCTGCCGCCAGCTAAACGCGTT TACGGTGGCGAAGCGGATGCAGCCGATAAGGCGGAAGCAGCCAATAAGAAGGAGAAGGCG AATGGCTGA PF00890 FAD_binding_2 PF02910 Succ_DH_flav_C function catalytic activity function oxidoreductase activity process cellular respiration process anaerobic respiration process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds BE0003960 Fumarate reductase iron-sulfur subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fumarate reductase iron-sulfur subunit Energy production and conversion Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succinate dehydrogenase is used in aerobic growth frdB None 6.49 27122.8 Escherichia coli (strain K12) GeneCards frdB GenBank Gene Database J01611 GenBank Protein Database 7019629 UniProtKB P0AC47 UniProt Accession FRDB_ECOLI >Fumarate reductase iron-sulfur subunit MAEMKNLKIEVVRYNPEVDTAPHSAFYEVPYDATTSLLDALGYIKDNLAPDLSYRWSCRM AICGSCGMMVNNVPKLACKTFLRDYTDGMKVEALANFPIERDLVVDMTHFIESLEAIKPY IIGNSRTADQGTNIQTPAQMAKYHQFSGCINCGLCYAACPQFGLNPEFIGPAAITLAHRY NEDSRDHGKKERMAQLNSQNGVWSCTFVGYCSEVCPKHVDPAAAIQQGKVESSKDFLIAT LKPR >1809 bp GTGCAAACCTTTCAAGCCGATCTTGCCATTGTAGGCGCCGGTGGCGCGGGATTACGTGCT GCAATTGCTGCCGCGCAGGCAAATCCGAATGCAAAAATCGCACTAATCTCAAAAGTATAC CCGATGCGTAGCCATACCGTTGCTGCAGAAGGGGGCTCCGCCGCTGTCGCGCAGGATCAT GACAGCTTCGAATATCACTTTCACGATACAGTAGCGGGTGGCGACTGGTTGTGTGAGCAG GATGTCGTGGATTATTTCGTCCACCACTGCCCAACCGAAATGACCCAACTGGAACTGTGG GGATGCCCATGGAGCCGTCGCCCGGATGGTAGCGTCAACGTACGTCGCTTCGGCGGCATG AAAATCGAGCGCACCTGGTTCGCCGCCGATAAGACCGGCTTCCATATGCTGCACACGCTG TTCCAGACCTCTCTGCAATTCCCGCAGATCCAGCGTTTTGACGAACATTTCGTGCTGGAT ATTCTGGTTGATGATGGTCATGTTCGCGGCCTGGTAGCAATGAACATGATGGAAGGCACG CTGGTGCAGATCCGTGCTAACGCGGTCGTTATGGCTACTGGCGGTGCGGGTCGCGTTTAT CGTTACAACACCAACGGCGGCATCGTTACCGGTGACGGTATGGGTATGGCGCTAAGCCAC GGCGTTCCGCTGCGTGACATGGAATTCGTTCAGTATCACCCAACCGGTCTGCCAGGTTCC GGTATCCTGATGACCGAAGGTTGCCGCGGTGAAGGCGGTATTCTGGTCAACAAAAATGGC TACCGTTATCTGCAAGATTACGGCATGGGCCCGGAAACTCCGCTGGGCGAGCCGAAAAAC AAATATATGGAACTGGGTCCACGCGACAAAGTCTCTCAGGCCTTCTGGCACGAATGGCGT AAAGGCAACACCATCTCCACGCCGCGTGGCGATGTGGTTTATCTCGACTTGCGTCACCTC GGCGAGAAAAAACTGCATGAACGTCTGCCGTTCATCTGCGAACTGGCGAAAGCGTACGTT GGCGTCGATCCGGTTAAAGAACCGATTCCGGTACGTCCGACCGCACACTACACCATGGGC GGTATCGAAACCGATCAGAACTGTGAAACCCGCATTAAAGGTCTGTTCGCCGTGGGTGAA TGTTCCTCTGTTGGTCCGCACGGTGCAAACCGTCTGGGTTCTAACTCCCTGGCGGAACTG GTGGTCTTCGGCCGTCTGGCCGGTGAACAAGCGACAGAGCGTGCAGCAACTGCCGGTAAT GGCAACGAAGCGGCAATTGAAGCGCAGGCAGCTGGCGTTGAACAACGTCTGAAAGATCTG GTTAACCAGGATGGCGGCGAAAACTGGGCGAAGATCCGCGACGAAATGGGCCTGGCTATG GAAGAAGGCTGCGGTATCTACCGTACGCCGGAACTGATGCAGAAAACCATCGACAAGCTG GCAGAGCTGCAGGAACGCTTCAAGCGCGTGCGCATCACCGACACTTCCAGCGTGTTCAAC ACCGACCTGCTCTACACCATTGAACTGGGCCACGGTCTGAACGTTGCTGAATGTATGGCG CACTCCGCAATGGCACGTAAAGAGTCCCGCGGCGCGCACCAGCGTCTGGACGAAGGTTGC ACCGAGCGTGACGACGTCAACTTCCTCAAACACACCCTCGCCTTCCGCGATGCTGATGGC ACGACTCGCCTGGAGTACAGCGACGTGAAGATTACTACGCTGCCGCCAGCTAAACGCGTT TACGGTGGCGAAGCGGATGCAGCCGATAAGGCGGAAGCAGCCAATAAGAAGGAGAAGGCG AATGGCTGA PF00037 Fer4 component cell component membrane function catalytic activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle BE0003961 Fumarate reductase subunit C Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fumarate reductase subunit C Energy production and conversion Seems to be involved in the anchoring of the catalytic components of the fumarate reductase complex to the cytoplasmic membrane frdC Cell inner membrane 22-49 66-90 105-128 10.32 15014.9 Escherichia coli (strain K12) GeneCards frdC GenBank Gene Database J01611 GenBank Protein Database 7019629 UniProtKB P0A8Q0 UniProt Accession FRDC_ECOLI Fumarate reductase 15 kDa hydrophobic protein >Fumarate reductase subunit C MTTKRKPYVRPMTSTWWKKLPFYRFYMLREGTAVPAVWFSIELIFGLFALKNGPEAWAGF VDFLQNPVIVIINLITLAAALLHTKTWFELAPKAANIIVKDEKMGPEPIIKSLWAVTVVA TIVILFVALYW >1809 bp GTGCAAACCTTTCAAGCCGATCTTGCCATTGTAGGCGCCGGTGGCGCGGGATTACGTGCT GCAATTGCTGCCGCGCAGGCAAATCCGAATGCAAAAATCGCACTAATCTCAAAAGTATAC CCGATGCGTAGCCATACCGTTGCTGCAGAAGGGGGCTCCGCCGCTGTCGCGCAGGATCAT GACAGCTTCGAATATCACTTTCACGATACAGTAGCGGGTGGCGACTGGTTGTGTGAGCAG GATGTCGTGGATTATTTCGTCCACCACTGCCCAACCGAAATGACCCAACTGGAACTGTGG GGATGCCCATGGAGCCGTCGCCCGGATGGTAGCGTCAACGTACGTCGCTTCGGCGGCATG AAAATCGAGCGCACCTGGTTCGCCGCCGATAAGACCGGCTTCCATATGCTGCACACGCTG TTCCAGACCTCTCTGCAATTCCCGCAGATCCAGCGTTTTGACGAACATTTCGTGCTGGAT ATTCTGGTTGATGATGGTCATGTTCGCGGCCTGGTAGCAATGAACATGATGGAAGGCACG CTGGTGCAGATCCGTGCTAACGCGGTCGTTATGGCTACTGGCGGTGCGGGTCGCGTTTAT CGTTACAACACCAACGGCGGCATCGTTACCGGTGACGGTATGGGTATGGCGCTAAGCCAC GGCGTTCCGCTGCGTGACATGGAATTCGTTCAGTATCACCCAACCGGTCTGCCAGGTTCC GGTATCCTGATGACCGAAGGTTGCCGCGGTGAAGGCGGTATTCTGGTCAACAAAAATGGC TACCGTTATCTGCAAGATTACGGCATGGGCCCGGAAACTCCGCTGGGCGAGCCGAAAAAC AAATATATGGAACTGGGTCCACGCGACAAAGTCTCTCAGGCCTTCTGGCACGAATGGCGT AAAGGCAACACCATCTCCACGCCGCGTGGCGATGTGGTTTATCTCGACTTGCGTCACCTC GGCGAGAAAAAACTGCATGAACGTCTGCCGTTCATCTGCGAACTGGCGAAAGCGTACGTT GGCGTCGATCCGGTTAAAGAACCGATTCCGGTACGTCCGACCGCACACTACACCATGGGC GGTATCGAAACCGATCAGAACTGTGAAACCCGCATTAAAGGTCTGTTCGCCGTGGGTGAA TGTTCCTCTGTTGGTCCGCACGGTGCAAACCGTCTGGGTTCTAACTCCCTGGCGGAACTG GTGGTCTTCGGCCGTCTGGCCGGTGAACAAGCGACAGAGCGTGCAGCAACTGCCGGTAAT GGCAACGAAGCGGCAATTGAAGCGCAGGCAGCTGGCGTTGAACAACGTCTGAAAGATCTG GTTAACCAGGATGGCGGCGAAAACTGGGCGAAGATCCGCGACGAAATGGGCCTGGCTATG GAAGAAGGCTGCGGTATCTACCGTACGCCGGAACTGATGCAGAAAACCATCGACAAGCTG GCAGAGCTGCAGGAACGCTTCAAGCGCGTGCGCATCACCGACACTTCCAGCGTGTTCAAC ACCGACCTGCTCTACACCATTGAACTGGGCCACGGTCTGAACGTTGCTGAATGTATGGCG CACTCCGCAATGGCACGTAAAGAGTCCCGCGGCGCGCACCAGCGTCTGGACGAAGGTTGC ACCGAGCGTGACGACGTCAACTTCCTCAAACACACCCTCGCCTTCCGCGATGCTGATGGC ACGACTCGCCTGGAGTACAGCGACGTGAAGATTACTACGCTGCCGCCAGCTAAACGCGTT TACGGTGGCGAAGCGGATGCAGCCGATAAGGCGGAAGCAGCCAATAAGAAGGAGAAGGCG AATGGCTGA PF02300 Fumarate_red_C component cell component membrane process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0003962 Fumarate reductase subunit D Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fumarate reductase subunit D Energy production and conversion Seems to be involved in the anchoring of the catalytic components of the fumarate reductase complex to the cytoplasmic membrane frdD Cell inner membrane 9-35 61-89 97-115 9.26 13106.8 Escherichia coli (strain K12) GeneCards frdD GenBank Gene Database J01611 GenBank Protein Database 7019629 UniProtKB P0A8Q3 UniProt Accession FRDD_ECOLI Fumarate reductase 13 kDa hydrophobic protein >Fumarate reductase subunit D MINPNPKRSDEPVFWGLFGAGGMWSAIIAPVMILLVGILLPLGLFPGDALSYERVLAFAQ SFIGRVFLFLMIVLPLWCGLHRMHHAMHDLKIHVPAGKWVFYGLAAILTVVTLIGVVTI >1809 bp GTGCAAACCTTTCAAGCCGATCTTGCCATTGTAGGCGCCGGTGGCGCGGGATTACGTGCT GCAATTGCTGCCGCGCAGGCAAATCCGAATGCAAAAATCGCACTAATCTCAAAAGTATAC CCGATGCGTAGCCATACCGTTGCTGCAGAAGGGGGCTCCGCCGCTGTCGCGCAGGATCAT GACAGCTTCGAATATCACTTTCACGATACAGTAGCGGGTGGCGACTGGTTGTGTGAGCAG GATGTCGTGGATTATTTCGTCCACCACTGCCCAACCGAAATGACCCAACTGGAACTGTGG GGATGCCCATGGAGCCGTCGCCCGGATGGTAGCGTCAACGTACGTCGCTTCGGCGGCATG AAAATCGAGCGCACCTGGTTCGCCGCCGATAAGACCGGCTTCCATATGCTGCACACGCTG TTCCAGACCTCTCTGCAATTCCCGCAGATCCAGCGTTTTGACGAACATTTCGTGCTGGAT ATTCTGGTTGATGATGGTCATGTTCGCGGCCTGGTAGCAATGAACATGATGGAAGGCACG CTGGTGCAGATCCGTGCTAACGCGGTCGTTATGGCTACTGGCGGTGCGGGTCGCGTTTAT CGTTACAACACCAACGGCGGCATCGTTACCGGTGACGGTATGGGTATGGCGCTAAGCCAC GGCGTTCCGCTGCGTGACATGGAATTCGTTCAGTATCACCCAACCGGTCTGCCAGGTTCC GGTATCCTGATGACCGAAGGTTGCCGCGGTGAAGGCGGTATTCTGGTCAACAAAAATGGC TACCGTTATCTGCAAGATTACGGCATGGGCCCGGAAACTCCGCTGGGCGAGCCGAAAAAC AAATATATGGAACTGGGTCCACGCGACAAAGTCTCTCAGGCCTTCTGGCACGAATGGCGT AAAGGCAACACCATCTCCACGCCGCGTGGCGATGTGGTTTATCTCGACTTGCGTCACCTC GGCGAGAAAAAACTGCATGAACGTCTGCCGTTCATCTGCGAACTGGCGAAAGCGTACGTT GGCGTCGATCCGGTTAAAGAACCGATTCCGGTACGTCCGACCGCACACTACACCATGGGC GGTATCGAAACCGATCAGAACTGTGAAACCCGCATTAAAGGTCTGTTCGCCGTGGGTGAA TGTTCCTCTGTTGGTCCGCACGGTGCAAACCGTCTGGGTTCTAACTCCCTGGCGGAACTG GTGGTCTTCGGCCGTCTGGCCGGTGAACAAGCGACAGAGCGTGCAGCAACTGCCGGTAAT GGCAACGAAGCGGCAATTGAAGCGCAGGCAGCTGGCGTTGAACAACGTCTGAAAGATCTG GTTAACCAGGATGGCGGCGAAAACTGGGCGAAGATCCGCGACGAAATGGGCCTGGCTATG GAAGAAGGCTGCGGTATCTACCGTACGCCGGAACTGATGCAGAAAACCATCGACAAGCTG GCAGAGCTGCAGGAACGCTTCAAGCGCGTGCGCATCACCGACACTTCCAGCGTGTTCAAC ACCGACCTGCTCTACACCATTGAACTGGGCCACGGTCTGAACGTTGCTGAATGTATGGCG CACTCCGCAATGGCACGTAAAGAGTCCCGCGGCGCGCACCAGCGTCTGGACGAAGGTTGC ACCGAGCGTGACGACGTCAACTTCCTCAAACACACCCTCGCCTTCCGCGATGCTGATGGC ACGACTCGCCTGGAGTACAGCGACGTGAAGATTACTACGCTGCCGCCAGCTAAACGCGTT TACGGTGGCGAAGCGGATGCAGCCGATAAGGCGGAAGCAGCCAATAAGAAGGAGAAGGCG AATGGCTGA PF02313 Fumarate_red_D component cell component membrane process cellular metabolism process generation of precursor metabolites and energy process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle intermediate metabolism process fumarate metabolism process physiological process process metabolism BE0004126 Formate dehydrogenase, nitrate-inducible, major subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Formate dehydrogenase, nitrate-inducible, major subunit fdnG Escherichia coli (strain K12) UniProtKB P24183 UniProt Accession FDNG_ECOLI BE0004127 Formate dehydrogenase, nitrate-inducible, iron-sulfur subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Formate dehydrogenase, nitrate-inducible, iron-sulfur subunit fdnH Escherichia coli (strain K12) UniProtKB P0AAJ3 UniProt Accession FDNH_ECOLI BE0004128 Formate dehydrogenase, nitrate-inducible, cytochrome b556(fdn) subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Formate dehydrogenase, nitrate-inducible, cytochrome b556(fdn) subunit Energy production and conversion Formate dehydrogenase allows E.coli to use formate as major electron donor during anaerobic respiration, when nitrate is used as electron acceptor. Subunit gamma is the cytochrome b556(FDN) component of the formate dehydrogenase fdnI Cell inner membrane 12-36 53-74 111-134 151-175 10.58 25368.3 Escherichia coli (strain K12) GeneCards fdnI GenBank Gene Database M75029 UniProtKB P0AEK7 UniProt Accession FDNI_ECOLI Anaerobic formate dehydrogenase cytochrome b556 subunit FDH-N subunit gamma Formate dehydrogenase-N subunit gamma >Formate dehydrogenase, nitrate-inducible, cytochrome b556(fdn) subunit MSKSKMIVRTKFIDRACHWTVVICFFLVALSGISFFFPTLQWLTQTFGTPQMGRILHPFF GIAIFVALMFMFVRFVHHNIPDKKDIPWLLNIVEVLKGNEHKVADVGKYNAGQKMMFWSI MSMIFVLLVTGVIIWRPYFAQYFPMQVVRYSLLIHAAAGIILIHAILIHMYMAFWVKGSI KGMIEGKVSRRWAKKHHPRWYREIEKAEAKKESEEGI component cell component formate dehydrogenase complex component intrinsic to membrane component integral to membrane component membrane component protein complex component unlocalized protein complex function formate dehydrogenase activity function catalytic activity function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor function oxidoreductase activity process generation of precursor metabolites and energy process energy derivation by oxidation of organic compounds process physiological process process metabolism process cellular metabolism process cellular respiration BE0004129 NapC/NirT cytochrome c family protein Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown NapC/NirT cytochrome c family protein DVU_0624 Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303) UniProtKB Q72EF4 UniProt Accession Q72EF4_DESVH BE0004130 Cytochrome c nitrite reductase, catalytic subunit NfrA, putative Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c nitrite reductase, catalytic subunit NfrA, putative Inorganic ion transport and metabolism Plays a role in nitrite reduction (By similarity) DVU_0625 Periplasm (By similarity) None 8.54 60003.0 Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303) GenBank Gene Database AE017285 GenBank Protein Database 46447829 UniProtKB Q72EF3 UniProt Accession Q72EF3_DESVH >Cytochrome c nitrite reductase, catalytic subunit NfrA, putative MNNQKTFKGLRLAALGLVAVAAFTAGCSDVSTELKTPVYKTKLTAEEIRNSAFKPEFPKQ YASYERNDETTVMTEYKGSVPFNKNDNVNPLPEGYRHAQPYLKNLWLGYPFMYEYREARG HTYAIQDFLHIDRINRYAEKGGLPATCWNCKTPKMMEWVKESGDGFWAKDVNEFRDKIDM KDHTIGCATCHDPQTMELRITSVPLTDYLVSQGKDPKKLPRNEMRALVCGQCHVEYYFNG PTMGVNKKPVFPWAEGFDPADMYRYYDKHGDLQVKGFEGKFADWTHPASKTPMIKAQHPE YETWINGTHGAAGVTCADCHMSYTRSDDKKKISSHWWTSPMKDPEMRACRQCHSDKTPDY LKSRVLFTQKRTFDLLLAAQEVSVKAHEAVRLANEYQGAKAAGYDDLMIQAREMVRKGQF FWDYVSAENSVGFHNPAKALDTLAQSQQFSQKAIDLAMEATQYGIGKDLSGDIKTIVPPI LKMNRKLQQDPEFMKTHKWFQYLPVLPKADQVWDGQKRLVSAKQ >1314 bp GTGCTGCAACAAGCCCTGCGCCAACATCTCAGGCAGACCTGCTCCGAACAGGAACTGCAT CAGTGGTTCGACCCTCTCGACCTGCGTCTCGACGATGCGCAGCAGAGGCTCGAGGTGCGT TTTCCGCATCCCCACTTCGCCCGGTGGTTCGAGGCGCAGGCTCTTGAACGCTTCACCGCC GGGGTGCGCGACGTCGTGGGCACGAGTGTGGCACTCGTCTTCCCGGAGGGAATCAAGACC ACGGACAGGTCCACAGTCCAGCCCCCCTCGCAGCCCCCCCTTGCCAGCGAGTCCGTCGCC TGCCCCTTCGGTGCCGCGTTCACGTTCGACGCCTTCATCACCAACCGCAAGAACCAGTTT CCCCTTGCCGCCGCGCGCGAGGCTGCGCGCAACGGTCACCAGCGCACCTACAACCCCTTC GTACTGTGCGGTGCCAGCGGCAACGGCAAGACACACCTGCTGCGGGCACTGGCCAACGAA CTGGCGGCCTTGTACGGAACGGACGCCGTCTTCTGCGGTTCGGCCGAAGAGTTGCACGAC CGTTACAACACGGAGGAACGCCTTGCCATGCGGCGCACTCTCTGCGCGCACAGGGCACTG CTTCTGGACGACCTGCATCGCCTGCGAGCCCTTCCCGACCTCAGGGAGGAACTCACGGCC CTGTTCGACCACTTCTACGACCATGGCAAACAGATGGCCTTCGCCTATGCGGGCAGACTC TCCGATCTCGACTTTCTTGAGGCCCCTCTGCGCTCACGCCTTGAACTTGGCCTTATCGTC GACCTCAAGGAACCCGACCTTGACGTGCGGGTACGCTACATCCACGCCCGGTGCGCCGCC CTGTCCCTGCAGCTGGCACGTGAACACGTGCTCACACTGGCCCAGCGCTGCCACGAATTC CGCCATCTCTCGGGGTTGCTTCTCAAGGTCGCAGCCTACCGTGACATGGTGGGGCGCGAC ATCCTCGACCGCGAACTCGAGCAGATTCTGCGCAACACCGACAGCGGACCCGAACGGGCC GTGGCACCCGACACCATCATCTCGGCCGCGGCAGAGCATTTCGGCGTCACCCCCCGCGAC ATCCTGAGCGACAAACGCCAACAGCACATCGTCCAGGCACGTCAGGTGGCCATGTTCCTG TGCCGCGAACTCATCGGCAGCTCCTTTCCCGCACTGGGCCGCATGTTCGGGGGCAAGGAC CATAGCACAGCCATGTACGCCGTCAAAAAAATCAAAAAACTTCAGTATGATAACAAAGAT ATGCACGCTTTGGTCGCTGAATTGAAACGTCGGTGTCTAAACCATGATGGCTGA PF02335 Cytochrom_C552 process cellular metabolism process generation of precursor metabolites and energy process electron transport process nitrogen compound metabolism process physiological process process metabolism "1
" experimental This compound belongs to the 4-hydroxy-2-alkylquinolines. These are organic compounds containing a quinoline moeity with an hydroxyl group attached to the C4 atom, and an alkyl chain attached to the C2 atom. 4-Hydroxy-2-Alkylquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives 4-Hydroxy-2-Alkylquinolines Hydroxyquinolines Pyridinium Derivatives Benzene and Substituted Derivatives Polyamines hydroxyquinoline pyridinium benzene pyridine polyamine organonitrogen compound logP 3.41 ALOGPS logS -5.2 ALOGPS Water Solubility 1.89e-03 g/l ALOGPS logP 5.08 ChemAxon IUPAC Name 4-hydroxy-2-nonylquinolin-1-ium-1-olate ChemAxon Traditional IUPAC Name 4-hydroxy-2-nonylquinolin-1-ium-1-olate ChemAxon Molecular Weight 287.3966 ChemAxon Monoisotopic Weight 287.188529049 ChemAxon SMILES CCCCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1 ChemAxon Molecular Formula C18H25NO2 ChemAxon InChI InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3 ChemAxon InChIKey InChIKey=LMBFBUICIQJLPK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 45.69 ChemAxon Refractivity 87.72 ChemAxon Polarizability 34.68 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.88 ChemAxon pKa (strongest basic) 1.22 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 130804 PubChem Substance 99444924 ChemSpider 13615513 PDB QNO BE0003854 Cytochrome c1, heme protein, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c1, heme protein, mitochondrial Energy production and conversion This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain CYC1 8q24.3 Mitochondrion inner membrane 292-306 9.25 35389.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2579 GeneCards CYC1 GenBank Gene Database M16597 GenBank Protein Database 181238 UniProtKB P08574 UniProt Accession CY1_HUMAN Complex III subunit 4 Complex III subunit IV Cytochrome b-c1 complex subunit 4 Cytochrome c-1 Ubiquinol-cytochrome-c reductase complex cytochrome c1 subunit >Cytochrome c1, heme protein, mitochondrial MAAAAASLRGVVLGPRGAGLPGARARGLLCSARPGQLPLRTPQAVALSSKSGLSRGRKVM LSALGMLAAGGAGLAVALHSAVSASDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQV CASCHSMDFVAYRHLVGVCYTEDEAKELAAEVEVQDGPNEDGEMFMRPGKLFDYFPKPYP NSEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQ AIAMAPPIYTDVLEFDDGTPATMSQIAKDVCTFLRWASEPEHDHRKRMGLKMLMMMALLV PLVYTIKRHKWSVLKSRKLAYRPPK PF02167 Cytochrom_C1 component cell component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane component mitochondrial electron transport chain function transporter activity function electron transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0000938 Cytochrome b Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis MT-CYB - None 8.22 42730.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7427 GenAtlas MT-CYB GeneCards MT-CYB GenBank Gene Database V00662 GenBank Protein Database 13016 UniProtKB P00156 UniProt Accession CYB_HUMAN >Cytochrome b MTPMRKINPLMKLINHSFIDLPTPSNISAWWNFGSLLGACLILQITTGLFLAMHYSPDAS TAFSSIAHITRDVNYGWIIRYLHANGASMFFICLFLHIGRGLYYGSFLYSETWNIGIILL LATMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTDLVQWIWGGYSVDSPTLTRFFT FHFILPFIIAALATLHLLFLHETGSNNPLGITSHSDKITFHPYYTIKDALGLLLFLLSLM TLTLFSPDLLGDPDNYTLANPLNTPPHIKPEWYFLFAYTILRSVPNKLGGVLALLLSILI LAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFT TILILMPTISLIENKMLKWA >1140 bp ATGACCCCAATACGCAAAATTAACCCCCTAATAAAATTAATTAACCACTCATTCATCGAC CTCCCCACCCCATCCAACATCTCCGCATGATGAAACTTCGGCTCACTCCTTGGCGCCTGC CTGATCCTCCAAATCACCACAGGACTATTCCTAGCCATGCACTACTCACCAGACGCCTCA ACCGCCTTTTCATCAATCGCCCACATCACTCGAGACGTAAATTATGGCTGAATCATCCGC TACCTTCACGCCAATGGCGCCTCAATATTCTTTATCTGCCTCTTCCTACACATCGGGCGA GGCCTATATTACGGATCATTTCTCTACTCAGAAACCTGAAACATCGGCATTATCCTCCTG CTTGCAACTATAGCAACAGCCTTCATAGGCTATGTCCTCCCGTGAGGCCAAATATCATTC TGAGGGGCCACAGTAATTACAAACTTACTATCCGCCATCCCATACATTGGGACAGACCTA GTTCAATGAATCTGAGGAGGCTACTCAGTAGACAGTCCCACCCTCACACGATTCTTTACC TTTCACTTCATCTTGCCCTTCATTATTGCAGCCCTAGCAACACTCCACCTCCTATTCTTG CACGAAACGGGATCAAACAACCCCCTAGGAATCACCTCCCATTCCGATAAAATCACCTTC CACCCTTACTACACAATCAAAGACGCCCTCGGCTTACTTCTCTTCCTTCTCTCCTTAATG ACATTAACACTATTCTCACCAGACCTCCTAGGCGACCCAGACAATTATACCCTAGCCAAC CCCTTAAACACCCCTCCCCACATCAAGCCCGAATGATATTTCCTATTCGCCTACACAATT CTCCGATCCGTCCCTAACAAACTAGGAGGCGTCCTTGCCCTATTACTATCCATCCTCATC CTAGCAATAATCCCCATCCTCCATATATCCAAACAACAAAGCATAATATTTCGCCCACTA AGCCAATCACTTTATTGACTCCTAGCCGCAGACCTCCTCATTCTAACCTGAATCGGAGGA CAACCAGTAAGCTACCCTTTTACCATCATTGGACAAGTAGCATCCGTACTATACTTCACA ACAATCCTAATCCTAATACCAACTATCTCCCTAATTGAAAACAAAATACTCAAATGGGCC PF00032 Cytochrom_B_C PF00033 Cytochrom_B_N component cell component membrane function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0001005 Cytochrome b-c1 complex subunit 1, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 1, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRC1 3p21.3 Mitochondrion; mitochondrial inner membrane None 6.32 52646.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12585 GenAtlas UQCRC1 GeneCards UQCRC1 GenBank Gene Database L16842 GenBank Protein Database 515634 UniProtKB P31930 UniProt Accession QCR1_HUMAN Core I protein EC 1.10.2.2 Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor >Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor MAASVVCRAATAGAQVLLRARRSPALLRTPALRSTATFAQALQFVPETQVSLLDNGLRVA SEQSSQPTCTVGVWIDVGSRFETEKNNGAGYFLEHLAFKGTKNRPGSALEKEVESMGAHL NAYSTREHTAYYIKALSKDLPKAVELLGDIVQNCSLEDSQIEKERDVILREMQENDASMR DVVFNYLHATAFQGTPLAQAVEGPSENVRKLSRADLTEYLSTHYKAPRMVLAAAGGVEHQ QLLDLAQKHLGGIPWTYAEDAVPTLTPCRFTGSEIRHRDDALPFAHVAIAVEGPGWASPD NVALQVANAIIGHYDCTYGGGVHLSSPLASGAVANKLCQSFQTFSICYAETGLLGAHFVC DRMKIDDMMFVLQGQWMRLCTSATESEVARGKNILRNALVSHLDGTTPVCEDIGRSLLTY GRRIPLAEWESRIAEVDASVVREICSKYIYDQCPAVAGYGPIEQLPDYNRIRSGMFWLRF >1443 bp ATGGCGGCGTCCGTGGTCTGTCGGGCCGCTACCGCCGGGGCACAAGTGCTATTGCGCGCC CGCCGCTCGCCGGCCCTGCTGCGGACGCCAGCCTTGCGGAGTACGGCAACCTTCGCTCAG GCGCTCCAGTTCGTGCCGGAGACGCAGGTTAGCCTGCTGGACAACGGCCTGCGTGTGGCC TCCGAGCAGTCCTCTCAGCCCACTTGCACGGTGGGAGTGTGGATTGATGTTGGCAGCCGT TTTGAGACTGAGAAGAATAATGGGGCAGGCTACTTTTTGGAGCATCTGGCTTTCAAGGGA ACAAAGAATCGGCCTGGCAGTGCCCTGGAGAAGGAGGTGGAGAGCATGGGGGCCCATCTT AATGCCTACAGCACCCGGGAGCACACAGCTTACTACATCAAGGCGCTGTCCAAGGATCTG CCGAAAGCTGTGGAGCTCCTGGGTGACATTGTGCAGAACTGTAGTCTGGAAGACTCACAG ATTGAGAAGGAACGTGATGTGATCCTGCGGGAGATGCAGGAGAATGATGCATCTATGCGA GATGTGGTCTTTAACTACCTGCATGCCACAGCATTCCAGGGCACACCTCTAGCCCAGGCT GTGGAGGGGCCCAGTGAGAATGTCAGGAAGCTGTCTCGTGCAGACTTGACCGAGTACCTC AGCACACATTACAAGGCCCCTCGAATGGTGCTGGCAGCAGCTGGAGGAGTGGAGCACCAG CAACTGTTAGACCTCGCCCAGAAGCACCTCGGTGGCATCCCATGGACATATGCAGAGGAC GCTGTGCCCACTCTTACTCCATGCCGCTTCACTGGCAGTGAGATCCGCCACCGTGATGAT GCTCTACCTTTTGCCCACGTGGCCATTGCAGTAGAGGGTCCTGGCTGGGCCAGCCCGGAC AGTGTGGCCTTGCAAGTGGCCAATGCCATCATCGGCCACTATGACTGCACTTATGGTGGT GGCGTGCACCTGTCCAGCCCACTGGCTTCAGGTGCTGTGGCCAACAAGCTATGCCAGAGT TTCCAGACCTTCAGCATCTGCTATGCAGAGACGGGCTTGCTGGGTGCACACTTTGTCTGT GACCGAATGAAAATCGATGACATGATGTTCGTCCTGCAAGGGCAGTGGATGCGCCTGTGT ACCAGTGCCACGGAGAGTGAGGTGGCCCGGGGCAAAAACATCCTCAGAAATGCCCTGGTA TCTCATCTAGATGGCACTACTCCTGTGTGTGAGGACATCGGACGCAGCCTCCTGACCTAT GGCCGCCGCATCCCCCTGGCTGAATGGGAAAGCCGGATTGCGGAGGTGGATGCCAGTGTG GTACGTGAGATCTGCTCCAAGTACATCTATGACCAGTGCCCAGCAGTGGCTGGATATGGC CCCATTGAGCAGCTCCCAGACTACAACCGGATCCGTAGCGGCATGTTCTGGCTGCGCTTC TAG PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function hydrolase activity function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003855 Cytochrome b-c1 complex subunit 2, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 2, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required for the assembly of the complex UQCRC2 16p12 Mitochondrion inner membrane None 8.92 48442.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12586 GeneCards UQCRC2 GenBank Gene Database J04973 GenBank Protein Database 180928 UniProtKB P22695 UniProt Accession QCR2_HUMAN Complex III subunit 2 Core protein II Ubiquinol-cytochrome-c reductase complex core protein 2 >Cytochrome b-c1 complex subunit 2, mitochondrial MKLLTRAGSFSRFYSLKVAPKVKATAAPAGAPPQPQDLEFTKLPNGLVIASLENYSPVSR IGLFIKAGSRYEDFSNLGTTHLLRLTSSLTTKGASSFKITRGIEAVGGKLSVTATRENMA YTVECLRGDVDILMEFLLNVTTAPEFRRWEVADLQPQLKIDKAVAFQNPQTHVIENLHAA AYRNALANPLYCPDYRIGKVTSEELHYFVQNHFTSARMALIGLGVSHPVLKQVAEQFLNM RGGLGLSGAKANYRGGEIREQNGDSLVHAAFVAESAVAGSAEANAFSVLQHVLGAGPHVK RGSNTTSHLHQAVAKATQQPFDVSAFNASYSDSGLFGIYTISQATAAGDVIKAAYNQVKT IAQGNLSNTDVQAAKNKLKAGYLMSVESSECFLEEVGSQALVAGSYMPPSTVLQQIDSVA NADIINAAKKFVSGQKSMAASGNLGHTPFVDEL >1362 bp ATGAAGCTACTAACCAGAGCCGGCTCTTTCTCGAGATTTTATTCCCTCAAAGTTGCCCCC AAAGTTAAAGCCACAGCTGCGCCTGCAGGAGCACCGCCACAACCTCAGGACCTTGAGTTT ACCAAGTTACCAAATGGCTTGGTGATTGCTTCTTTGGAAAACTATTCTCCTGTATCAAGA ATTGGTTTGTTCATTAAAGCAGGCAGTAGATATGAGGACTTCAGCAATTTAGGAACCACC CATTTGCTGCGTCTTACATCCAGTCTGACGACAAAAGGAGCTTCATCTTTCAAGATAACC CGTGGAATTGAAGCAGTTGGTGGCAAATTAAGTGTGACCGCAACAAGGGAAAACATGGCT TATACTGTGGAATGCCTGCGGGGTGATGTTGATATTCTAATGGAGTTCCTGCTCAATGTC ACCACAGCACCAGAATTTCGTCGTTGGGAAGTAGCTGACCTTCAGCCTCAGCTAAAGATT GACAAAGCTGTGGCCTTTCAGAATCCGCAGACTCATGTCATTGAAAATTTGCATGCAGCA GCTTACCAGAATGCCTTGGCTAATCCCTTGTATTGTCCTGACTATAGGATTGGAAAAGTG ACATCAGAGGAGTTACATTACTTCGTTCAGAACCATTTCACAAGTGCAAGAATGGCTTTG ATTGGACTTGGTGTGAGTCATCCTGTTCTAAAGCAAGTTGCTGAACAGTTTCTCAACATG AGGGGTGGGCTTGGTTTATCTGGTGCAAAGGCCAACTACCGTGGAGGTGAAATCCGAGAA CAGAATGGAGACAGTCTTGTCCATGCTGCTTTTGTAGCAGAAAGTGCTGTCGCGGGAAGT GCAGAGGCAAATGCATTTAGTGTTCTTCAGCATGTCCTCGGTGCTGGGCCACATGTCAAG AGGGGCAGCAACACCACCAGCCATCTGCACCAGGCTGTTGCCAAGGCAACTCAGCAGCCA TTTGATGTTTCTGCATTTAATGCCAGTTACTCAGATTCTGGACTCTTTGGGATTTATACT ATCTCCCAGGCCACAGCTGCTGGAGATGTTATCAAGGCTGCCTATAATCAAGTAAAAAGA ATAGCTCAAGGAAACCTTTCCAACACAGATGTCCAAGCTGCCAAGAACAAGCTGAAAGCT GGATACCTAATGTCAGTGGAGTCTTCTGAGTGTTTCCTGGAAGAAGTCGGGTCCCAGGCT CTAGTTGCTGGTTCTTACATGCCACCATCCACAGTCCTTCAGCAGATTGATTCAGTGGCT AATGCTGATATCATAAATGCGGCAAAGAAGTTTGTTTCTGGCCAGAAGTCAATGGCAGCA AGTGGAAATTTGGGACATACACCTTTTGTTGATGAGTTGTAA PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism BE0003856 Cytochrome b-c1 complex subunit 6, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 6, mitochondrial Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRH 1p34.1 Mitochondrion inner membrane None 4.1 10738.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12590 GeneCards UQCRH GenBank Gene Database M36647 GenBank Protein Database 188565 UniProtKB P07919 UniProt Accession QCR6_HUMAN Complex III subunit 6 Complex III subunit VIII Cytochrome c1 non-heme 11 kDa protein Mitochondrial hinge protein Ubiquinol-cytochrome c reductase complex 11 kDa protein >Cytochrome b-c1 complex subunit 6, mitochondrial MGLEDEQKMLTESGDPEEEEEEEEELVDPLTTVREQCEQLEKCVKARERLELCDERVSSR SHTEEDCTEELFDFLHARDHCVAHKLFNNLK >276 bp ATGGGACTGGAGGACGAGCAAAAGATGCTTACCGAATCCGGAGATCCTGAGGAGGAGGAA GAGGAAGAGGAGGAATTAGTGGATCCCCTAACAACAGTGAGAGAGCAATGCGAGCAGTTG GAGAAATGTGTAAAGGCCCGGGAGCGGCTAGAGCTCTGTGATGAGCGTGATTCCTCTCGA TCACATACAGAAGAGGATTGCACGGAGGAGCTCTTTGACTTCTTGCATGCGAGGGACCAT TGCGTGGCCCACAAACTCTTTAACAACTTGAAATAA PF02320 UCR_hinge function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003857 Cytochrome b-c1 complex subunit 8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 8 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytochrome b, binds to ubiquinone UQCRQ 5q31.1 Mitochondrion inner membrane None 10.5 9906.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:29594 GeneCards UQCRQ GenBank Gene Database D50369 GenBank Protein Database 2605590 UniProtKB O14949 UniProt Accession QCR8_HUMAN Complex III subunit 8 Complex III subunit VIII Ubiquinol-cytochrome c reductase complex 9.5 kDa protein Ubiquinol-cytochrome c reductase complex ubiquinone-binding protein QP-C >Cytochrome b-c1 complex subunit 8 MGREFGNLTRMRHVISYSLSPFEQRAYPHVFTKGIPNVLRRIRESFFRVVPQFVVFYLIY TWGTEEFERSKRKNPAAYENDK >282 bp ATGGGCCGCGAGTTTGGGAATCTGACGCGGATGCGGCATGTGATCAGCTACAGCTTGTCA CCGTTCGAGCAGCGCGCCTATCCGCACGTCTTCACTAAAGGAATCCCCAATGTTCTGCGC CGCATTCGGGAGTCTTTCTTTCGCGTGGTGCCGCAGTTTGTAGTGTTTTATCTTATCTAC ACATGGGGGACTGAAGAGTTCGAGAGATCCAAGAGGAGGATCCAGCTGCCTATGAAAATG ACAAATGAGCAACGCATCCGGATGACGGTTCCCTGTCTCTGA PF02939 UcrQ function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0003858 Cytochrome b-c1 complex subunit Rieske, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit Rieske, mitochondrial Energy production and conversion The transit peptide of the Rieske protein seems to form part of the bc1 complex and is considered to be the subunit 11/IX of that complex (By similarity) UQCRFS1 19q12-q13.1 Mitochondrion inner membrane None 8.46 29667.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12587 GeneCards UQCRFS1 GenBank Gene Database AK291134 GenBank Protein Database 158255704 UniProtKB P47985 UniProt Accession UCRI_HUMAN Complex III subunit 5 Complex III subunit IX Cytochrome b-c1 complex subunit 11 Rieske iron-sulfur protein RISP Ubiquinol-cytochrome c reductase 8 kDa protein Ubiquinol-cytochrome c reductase iron-sulfur subunit >Cytochrome b-c1 complex subunit Rieske, mitochondrial MLSVASRSGPFAPVLSATSRGVAGALRPLVQATVPATPEQPVLDLKRPFLSRESLSGQAV RRPLVASVGLNVPASVCYSHTDIKVPDFSEYRRLEVLDSTKSSRESSEARKGFSYLVTGV TTVGVAYAAKNAVTQFVSSMSASADVLALAKIEIKLSDIPEGKNMAFKWRGKPLFVRHRT QKEIEQEAAVELSQLRDPQHDLDRVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHG SHYDASGRIRLGPAPLNLEVPTYEFTSDDMVIVG >825 bp ATGTTGTCGGTAGCAGCCCGCTCGGGCCCGTTCGCGCCCGTCCTGTCGGCCACGTCCCGC GGGGTGGCGGGCGCGCTGCGGCCCTTGGTGCAGGCCACGGTGCCCGCCACCCCGGAGCAG CCTGTGTTGGACCTGAAGCGGCCCTTCCTCAGCCGGGAGTCGCTGAGCGGCCAGGCCGTG CGCCGGCCTTTGGTCGCCTCCGTGGGCCTCAATGTCCCTGCTTCTGTTTGTTATTCCCAC ACAGACATCAAGGTGCCTGACTTCTCTGAATACCGCCGCCTTGAAGTTTTAGATAGTACG AAGTCTTCAAGAGAAAGCAGCGAGGCTAGGAAAGGTTTCTCCTATTTGGTAACTGGAGTA ACTACTGTGGGTGTCGCATATGCTGCCAAGAATGCCGTCACCCAGTTCGTTTCCAGCATG AGTGCTTCTGCTGATGTGTTGGCCCTGGCGAAAATCGAAATCAAGTTATCCGATATTCCA GAAGGCAAGAACATGGCTTTCAAATGGAGAGGCAAACCCCTGTTTGTGCGTCATAGAACC CAGAAGGAAATTGAGCAGGAAGCTGCAGTTGAATTATCACAGTTGAGGGACCCACAGCAT GATCTAGATCGAGTAAAGAAACCTGAATGGGTTATCCTGATAGGTGTTTGCACTCATCTT GGCTGTGTACCCATTGCAAATGCAGGAGATTTTGGTGGTTATTACTGCCCTTGCCATGGG TCACACTATGATGCATCTGGCAGGATCAGATTGGGTCCTGCTCCTCTCAACCTTGAAGTC CCCACGTATGAGTTCACCAGTGACGATATGGTGATTGTTGGTTAA PF00355 Rieske PF09165 Ubiq-Cytc-red_N PF02921 UCR_TM component cell component membrane component protein complex component ubiquinol-cytochrome-c reductase complex function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003859 Cytochrome b-c1 complex subunit 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 10 Involved in electron carrier activity This protein may be closely linked to the iron-sulfur protein in the complex and function as an iron-sulfur protein binding factor UQCR11 Mitochondrion inner membrane 16-36 10.35 6569.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30862 GeneCards UQCR GenBank Gene Database D55636 GenBank Protein Database 2317646 UniProtKB O14957 UniProt Accession QCR10_HUMAN Complex III subunit 10 Complex III subunit XI Ubiquinol-cytochrome c reductase complex 6.4 kDa protein >Cytochrome b-c1 complex subunit 10 MVTRFLGPRYRELVKNWVPTAYTWGAVGAVGLVWATDWRLILDWVPYINGKFKKDN >171 bp ATGGTGACCCGGTTCCTGGGCCCACGCTACCGGGAGCTGGTCAAGAACTGGGTCCCGACG GCCTACACATGGGGCGCTGTGGGCGCCGTGGGGCTGGTGTGGGCCACCGATTGGCGGCTG ATCCTGGACTGGGTACCTTACATCAATGGCAAGTTTAAGAAGGATAATTAA PF08997 UCR_6-4kD BE0003860 Cytochrome b-c1 complex subunit 7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 7 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in redox-linked proton pumping UQCRB 8q22 Mitochondrion inner membrane None 9.23 13530.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12582 GeneCards UQCRB GenBank Gene Database X13585 GenBank Protein Database 37580 UniProtKB P14927 UniProt Accession QCR7_HUMAN Complex III subunit 7 Complex III subunit VII QP-C Ubiquinol-cytochrome c reductase complex 14 kDa protein >Cytochrome b-c1 complex subunit 7 MAGKQAVSASGKWLDGIRKWYYNAAGFNKLGLMRDDTIYEDEDVKEAIRRLPENLYNDRM FRIKRALDLNLKHQILPKEQWTKYEEENFYLEPYLKEVIRERKEREEWAKK >336 bp ATGGCTGGTAAGCAGGCCGTTTCAGCATCAGGCAAGTGGCTGGATGGTATTCGAAAATGG TATTACAATGCTGCAGGATTCAATAAACTGGGGTTAATGCGAGATGATACAATATACGAG GATGAAGATGTAAAAGAAGCCATAAGAAGACTTCCTGAGAACCTTTATAATGACAGGATG TTTCGCATTAAGAGGGCACTGGACCTGAACTTGAAGCATCAGATCTTGCCTAAAGAGCAG TGGACCAAATATGAAGAGGAAAATTTCTACCTTGAACCGTATCTGAAAGAGGTTATTCGG GAAAGAAAAGAAAGAGAAGAATGGGCAAAGAAGTAA PF02271 UCR_14kD function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003861 Cytochrome b-c1 complex subunit 9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 9 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytochrome c1 (By similarity) UQCR10 22cen-q12.3 Mitochondrion inner membrane (By similarity) None 9.97 7308.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30863 GeneCards UQCR10 GenBank Gene Database AB028598 GenBank Protein Database 12081913 UniProtKB Q9UDW1 UniProt Accession QCR9_HUMAN Complex III subunit 9 Complex III subunit X Cytochrome c1 non-heme 7 kDa protein Ubiquinol-cytochrome c reductase complex 7.2 kDa protein >Cytochrome b-c1 complex subunit 9 MAAATLTSKLYSLLFRRTSTFALTIIVGVMFFERAFDQGADAIYDHINEGKLWKHIKHKY ENK >192 bp ATGGCGGCCGCGACGTTGACTTCGAAATTGTACTCCCTGCTGTTCCGCAGGACCTCCACC TTCGCCCTCACCATCATCGTGGGCGTCATGTTCTTCGAGCGCGCCTTCGATCAAGGCGCG GACGCTATCTACGACCACATCAACGAGGGGAAGCTGTGGAAACACATCAAGCACAAGTAT GAGAACAAGTAG PF05365 UCR_UQCRX_QCR9 component organelle envelope component mitochondrial envelope component envelope function transporter activity function ubiquinol-cytochrome-c reductase activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process mitochondrial electron transport, ubiquinol to cytochrome c process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism BE0002472 Cytochrome b6 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6 Involved in oxidoreductase activity Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petB Cellular thylakoid membrane 32-52 90-110 116-136 186-206 8.94 24227.0 Mastigocladus laminosus UniProtKB P83791 UniProt Accession CYB6_MASLA >Cytochrome b6 MANVYDWFQERLEIQALADDVTSKYVPPHVNIFYCLGGITLTCFLIQFATGFAMTFYYKP TVTEAYASVQYIMNEVSFGWLIRSIHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWIS GVILAVITVSFGVTGYSLPWDQVGYWAVKIVSGVPEAIPVVGVLISDLLRGGSSVGQATL TRYYSAHTFVLPWLIAVFMLLHFLMIRKQGISGPL PF00033 Cytochrom_B_N component cell component intrinsic to membrane component integral to membrane component membrane function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity function catalytic activity function tetrapyrrole binding function heme binding process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism BE0003905 Apocytochrome f Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Apocytochrome f Involved in electron carrier activity Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petA Cellular thylakoid membrane 299-319 6.78 36449.7 Mastigocladus laminosus GeneCards petA GenBank Gene Database AY390356 GenBank Protein Database 38641338 UniProtKB P83793 UniProt Accession CYF_MASLA >Apocytochrome f MRNSCKKARRTRPLKATIQALLVAIATMTFFFTSDIALPQSAAAYPFWAQQTYPETPREP TGRIVCANCHLAAKPAEVEVPQSVLPDTVFKAVVKIPYDTKLQQVAADGSKVGLNVGAVL MLPEGFKIAPEERIPEELKKEVGDVYFQPYKEGQDNVLLVGPLPGEQYQEIVFPVLSPNP TTDKNIHFGKYAIHLGANRGRGQIYPTGEKSNNNVFTASATGTITKIAKEEDEYGNVKYQ VSIQTDSGKTVVDTIPAGPELIVSEGQAVKAGEALTNNPNVGGFGQDDTEIVLQDPNRVK WMIAFICLVMLAQLMLILKKKQVEKVQAAEMNF >540 bp ATGGCGCAGTTTACTGAGTCAATGGACGTTCCCGATATGGGGCGGCGTCAGTTTATGAAC CTTCTGGCTTTTGGAACTGTAACTGGAGTAGCTTTGGGGGCATTGTATCCCCTTGTCAAG TACTTTATTCCACCTTCTGGCGGTGCAGTTGGTGGCGGTACCACTGCCAAAGACAAACTG GGTAACAATGTTAAGGTCAGCAAGTTTTTAGAAAGCCATAATGCGGGCGATCGCGTTCTG GTGCAGGGACTCAAAGGCGATCCTACCTATATTGTGGTAGAAAGCAAAGAAGCAATTCGC GATTACGGTATTAACGCTGTTTGCACCCACTTAGGTTGTGTTGTCCCTTGGAACGCTGCC GAAAACAAATTCAAATGTCCCTGTCACGGTTCCCAGTACGATGAAACCGGTAAAGTAATT CGGGGACCTGCGCCGCTATCTTTGGCTTTGTGTCACGCCACAGTACAAGACGATAACATT GTCCTCACCCCTTGGACTGAAACTGACTTTCGCACTGGGGAAAAACCCTGGTGGGTTTAA PF01333 Apocytochr_F_C component cell component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane component mitochondrial electron transport chain function transporter activity function electron transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0002474 Cytochrome b6-f complex iron-sulfur subunit Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex iron-sulfur subunit Involved in ubiquinol-cytochrome-c reductase activity Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petC Cellular thylakoid membrane 21-43 6.91 19401.0 Mastigocladus laminosus GenBank Gene Database AY390356 UniProtKB P83794 UniProt Accession UCRI_MASLA EC 1.10.99.1 ISP Plastohydroquinone:plastocyanin oxidoreductase iron-sulfur protein Rieske iron-sulfur protein RISP >Cytochrome b6-f complex iron-sulfur subunit MAQFTESMDVPDMGRRQFMNLLAFGTVTGVALGALYPLVKYFIPPSGGAVGGGTTAKDKL GNNVKVSKFLESHNAGDRVLVQGLKGDPTYIVVESKEAIRDYGINAVCTHLGCVVPWNAA ENKFKCPCHGSQYDETGKVIRGPAPLSLALCHATVQDDNIVLTPWTETDFRTGEKPWWV >540 bp ATGGCGCAGTTTACTGAGTCAATGGACGTTCCCGATATGGGGCGGCGTCAGTTTATGAAC CTTCTGGCTTTTGGAACTGTAACTGGAGTAGCTTTGGGGGCATTGTATCCCCTTGTCAAG TACTTTATTCCACCTTCTGGCGGTGCAGTTGGTGGCGGTACCACTGCCAAAGACAAACTG GGTAACAATGTTAAGGTCAGCAAGTTTTTAGAAAGCCATAATGCGGGCGATCGCGTTCTG GTGCAGGGACTCAAAGGCGATCCTACCTATATTGTGGTAGAAAGCAAAGAAGCAATTCGC GATTACGGTATTAACGCTGTTTGCACCCACTTAGGTTGTGTTGTCCCTTGGAACGCTGCC GAAAACAAATTCAAATGTCCCTGTCACGGTTCCCAGTACGATGAAACCGGTAAAGTAATT CGGGGACCTGCGCCGCTATCTTTGGCTTTGTGTCACGCCACAGTACAAGACGATAACATT GTCCTCACCCCTTGGACTGAAACTGACTTTCGCACTGGGGAAAAACCCTGGTGGGTTTAA PF08802 CytB6-F_Fe-S PF00355 Rieske component ubiquinol-cytochrome-c reductase complex component cell component membrane component protein complex function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function oxidoreductase activity function ubiquinol-cytochrome-c reductase activity function transporter activity function ion transporter activity function catalytic activity function cation transporter activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0002473 Cytochrome b6-f complex subunit 4 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex subunit 4 Involved in electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petD Cellular thylakoid membrane 36-56 95-115 131-151 8.44 17674.0 Mastigocladus laminosus GenBank Gene Database AY390357 UniProtKB P83792 UniProt Accession PETD_MASLA 17 kDa polypeptide >Cytochrome b6-f complex subunit 4 MATLKKPDLSDPKLRAKLAKGMGHNYYGEPAWPNDLLYVFPVVIMGTFACIVALSVLDPA MVGEPADPFATPLEILPEWYLYPVFQILRSVPNKLLGVLLMASVPLGLILVPFIENVNKF QNPFRRPVATTIFLFGTLVTIWLGIGATFPLDKTLTLGLF >483 bp ATGGCAACACTTAAAAAACCAGACCTCAGCGATCCGAAGTTAAGAGCCAAACTGGCAAAG GGCATGGGTCATAATTACTATGGTGAACCTGCATGGCCGAATGACTTGCTATACGTCTTT CCCGTGGTAATTATGGGAACTTTTGCCTGTATAGTGGCTCTTTCCGTACTCGATCCGGCT ATGGTGGGAGAACCAGCCGATCCGTTTGCCACACCTTTAGAAATTTTGCCAGAGTGGTAC CTATATCCTGTCTTCCAAATTTTGCGTTCAGTTCCCAACAAGCTTTTGGGGGTTTTGTTA ATGGCGTCCGTACCCCTAGGGCTAATTTTGGTTCCCTTCATTGAAAACGTTAATAAGTTC CAAAATCCCTTCCGCCGCCCTGTAGCTACAACCATATTTTTATTTGGTACCCTAGTTACG ATTTGGCTGGGTATTGGAGCTACTTTCCCCTTGGACAAAACACTTACCCTTGGCCTCTTC TAA PF00032 Cytochrom_B_C component cell component membrane function transporter activity function electron transporter activity function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process photosynthetic electron transport process metabolism process photosynthetic electron transport in cytochrome b6/f process cellular metabolism BE0003906 Cytochrome b6-f complex subunit 5 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex subunit 5 Involved in electron transporter, transferring electron Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions. PetG is required for either the stability or assembly of the cytochrome b6-f complex petG Cellular thylakoid membrane 5-25 4.43 4014.7 Mastigocladus laminosus GeneCards petG UniProtKB P83797 UniProt Accession PETG_MASLA Cytochrome b6-f complex subunit petG Cytochrome b6-f complex subunit V >Cytochrome b6-f complex subunit 5 MVEPLLDGLVLGLVFATLGGLFYAAYQQYKRPNELGG PF02529 PetG component cytochrome b6f complex component protein complex process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003907 Cytochrome b6-f complex subunit 6 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex subunit 6 Involved in electron transporter, transferring electron Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions. PetL is important for photoautotrophic growth as well as for electron transfer efficiency and stability of the cytochrome b6-f complex petL Cellular thylakoid membrane 6-26 10.25 3502.4 Mastigocladus laminosus GeneCards petL UniProtKB P83795 UniProt Accession PETL_MASLA Cytochrome b6-f complex subunit petL Cytochrome b6-f complex subunit VI >Cytochrome b6-f complex subunit 6 MILGAVFYIVFIALFFGIAVGIIFAIKSIKLI component cell component intrinsic to membrane component integral to membrane component membrane component protein complex component cytochrome b6f complex function transporter activity function electron transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0003908 Cytochrome b6-f complex subunit 7 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex subunit 7 Involved in electron carrier activity Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petM Cellular thylakoid membrane 6-26 4.19 3841.6 Mastigocladus laminosus GeneCards petM UniProtKB P83796 UniProt Accession PETM_MASLA Cytochrome b6-f complex subunit petM Cytochrome b6-f complex subunit VII >Cytochrome b6-f complex subunit 7 MTEEMLYAALLSFGLIFVGWGLGVLLLKIQGAEKE PF08041 PetM BE0003909 Cytochrome b6-f complex subunit 8 Mastigocladus laminosus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b6-f complex subunit 8 Involved in electron transporter, transferring electron Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions petN Cellular thylakoid membrane 3-23 4.19 3275.9 Mastigocladus laminosus GeneCards petN UniProtKB P83798 UniProt Accession PETN_MASLA Cytochrome b6-f complex subunit petN Cytochrome b6-f complex subunit VIII >Cytochrome b6-f complex subunit 8 MEIDVLGWVALLVVFTWSIAMVVWGRNGL PF03742 PetN component cytochrome b6f complex component protein complex function electron transporter, transferring electrons within cytochrome b6/f complex of photosystem II activity function transporter activity function electron transporter activity process protein metabolism process cellular protein metabolism process protein complex assembly process physiological process process cytochrome complex assembly process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the 4-sulfobenzoic acids. 4-Sulfobenzoic Acids Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonic Acid Derivatives Phenylpyrazoles Aminobenzoic Acid Derivatives Benzoic Acids Benzoyl Derivatives Toluenes Organic Sulfites Sulfonyls Sulfonic Acids Polyols Azo Compounds Polyamines Enolates Carboxylic Acids phenylpyrazole aminobenzoate benzoic acid benzoic acid or derivative benzoyl toluene sulfonic acid derivative sulfonyl sulfonic acid organic sulfite azole pyrazole polyol azo compound polyamine carboxylic acid derivative enolate carboxylic acid organonitrogen compound amine logP -0.35 ALOGPS logS -3.5 ALOGPS Water Solubility 1.56e-01 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid ChemAxon Traditional IUPAC Name 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid ChemAxon Molecular Weight 496.471 ChemAxon Monoisotopic Weight 496.03586951 ChemAxon SMILES CC1=NN(C(O)=C1\N=N\C1=CC(=CC=C1C(O)=O)S(O)(=O)=O)C1=CC=C(C=C1C)S(O)(=O)=O ChemAxon Molecular Formula C18H16N4O9S2 ChemAxon InChI InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+ ChemAxon InChIKey InChIKey=NOQURKNIKJDEPW-FMQUCBEESA-N ChemAxon Polar Surface Area (PSA) 208.81 ChemAxon Refractivity 118.11 ChemAxon Polarizability 47.15 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) -2.8 ChemAxon pKa (strongest basic) 1.49 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5478860 PubChem Substance 46507723 BindingDB 22578 PDB 326 BE0001240 Bifunctional purine biosynthesis protein PURH Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bifunctional purine biosynthesis protein PURH Nucleotide transport and metabolism 10-formyltetrahydrofolate + 5-amino-1-(5- phospho-D-ribosyl)imidazole-4-carboxamide = tetrahydrofolate + 5- formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide ATIC 2q35 Cytoplasmic None 6.7 64616.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:794 GenAtlas ATIC GeneCards ATIC GenBank Gene Database U37436 GenBank Protein Database 1263196 UniProtKB P31939 UniProt Accession PUR9_HUMAN 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase AICAR transformylase EC 2.1.2.3 EC 3.5.4.10 IMP cyclohydrolase IMP synthetase Inosinicase >Bifunctional purine biosynthesis protein PURH [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEM LGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEA VEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFT HTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINL CDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPIS AAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNG NYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIV ATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKT GVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDA FFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH >1776 bp ATGTCTTCTCTCTCAGCCTTATTTAGTGTCTCTGACAAAACCGGCCTTGTGGAATTTGCA AGAAACCTGACCGCTCTTGGTTTGAACCTGGTCGCTTCCGGAGGGACTGCAAAAGCTCTC AGGGATGCTGGTCTGGCAGTCAGAGATGTCTCTGAGTTGACGGGATTTCCTGAAATGTTG GGGGGACGTGTGAAAACTTTGCATCCTGCAGTCCATGCTGGAATCCTAGCTCGTAATATT CCAGAAGATAATGCTGACATGGCCAGACTTGATTTCAATCTTATAAGAGTTGTCGCCTGC AATCTCTATCCCTTTGTAAAGACAGTGGCTTCTCCAGGTGTAACTGTTGAGGAGGCTGTG GAGCAAATTGACATTGGTGGAGTAACCTTACTGAGAGCTGCAGCCAAAAACCACGCTCGA GTGACAGTGGTGTGTGAACCAGAGGACTATGTGGTGGTGTCCACGGAGATGCAGAGCTCC GAGAGTAAGGGCACCTCCTTGGAGACTAGACGCCAGTTAGCCTTGAAGGCATTCACTCAT ACGGCACAATATGATGAAGCAATTTCAGATTATTTCAGGAAACAGTACAGCAAAGGCGTA TCTCAGATGCCCTTGAGATATGGAATGAACCCACATCAGACCCCTGCCCAGCTGTACACA CTGCAGCCCAAGCTTCCCATCACAGTTCTAAATGGAGCCCCTGGATTTATAAACTTGTGC GATGCTTTGAACGCCTGGCAGCTGGTGAAGGAACTCAAGGAGGCTTTAGGTATTCCAGCC GCTGCCTCTTTCAAACATGTCAGCCCAGCAGGTGCTGCTGTTGGAATTCCACTCAGTGAA GATGAGGCCAAAGTCTGCATGGTTTATGATCTCTATAAAACCCTCACACCCATCTCAGCG GCATATGCAAGAGCAAGAGGGGCTGATAGGATGTCTTCATTTGGTGATTTTGTTGCATTG TCTGATGTTTGTGATGTACCAACTGCAAAAATTATTTCCAGAGAAGTATCTGATGGTATA ATTGCCCCAGGATATGAAGAAGAAGCCTTGACAATACTTTCCAAAAAGAAAAATGGAAAC TATTGTGTCCTTCAGATGGACCAATCTTACAAACCAGATGAAAATGAAGTTCGAACTCTC TTTGGTCTTCATTTAAGCCAGAAGAGAAATAATGGTGTCGTCGACAAGTCATTATTTAGC AATGTTGTTACCAAAAATAAAGATTTGCCAGAGTCTGCCCTCCGAGACCTCATCGTAGCC ACCATTGCTGTCAAGTACACTCAGTCTAACTCTGTGTGCTACGCCAAGAACGGGCAGGTT ATCGGCATTGGAGCAGGACAGCAGTCTCGTATACACTGCACTCGCCTTGCAGGAGATAAG GCAAACTATTGGTGGCTTAGACACCATCCACAAGTGCTTTCGATGAAGTTTAAAACAGGA GTGAAGAGAGCAGAAATCTCCAATGCCATCGATCAATATGTGACTGGAACCATTGGCGAG GATGAAGATTTGATAAAGTGGAAGGCACTGTTTGAGGAAGTCCCTGAGTTACTCACTGAG GCAGAGAAGAAGGAATGGGTTGAGAAACTGACTGAAGTTTCTATCAGCTCTGATGCCTTC TTCCCTTTCCGAGATAACGTAGACAGAGCTAAAAGGAGTGGTGTGGCGTACATTGCGGCT CCCTCCGGTTCTGCTGCTGACAAAGTTGTGATTGAGGCCTGCGACGAACTGGGAATCATC CTCGCTCATACGAACCTTCGGCTCTTCCACCACTGA PF01808 AICARFT_IMPCHas PF02142 MGS function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines function hydrolase activity function hydroxymethyl-, formyl- and related transferase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function cyclohydrolase activity function transferase activity function phosphoribosylaminoimidazolecarboxamide formyltransferase activity function transferase activity, transferring one-carbon groups function IMP cyclohydrolase activity function methyltransferase activity function glycine hydroxymethyltransferase activity function catalytic activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism "1
" experimental This compound belongs to the 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated Flavonoids Organic Compounds Phenylpropanoids and Polyketides Flavonoids O-methylated Flavonoids Flavanones Chromones Methoxyphenols and Derivatives Anisoles Alkyl Aryl Ethers Ketones Enols Polyamines chromone chromane benzopyran methoxyphenol phenol ether anisole phenol derivative alkyl aryl ether benzene ketone enol polyamine ether carbonyl group logP 2.86 ALOGPS logS -3.5 ALOGPS Water Solubility 8.83e-02 g/l ALOGPS logP 2.98 ChemAxon IUPAC Name (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon Traditional IUPAC Name sakuranetin ChemAxon Molecular Weight 286.2794 ChemAxon Monoisotopic Weight 286.084123558 ChemAxon SMILES [H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C16H14O5 ChemAxon InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 ChemAxon InChIKey InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 75.99 ChemAxon Refractivity 75.77 ChemAxon Polarizability 29.41 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.33 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 73571 PubChem Substance 99444988 ChemSpider 66249 PDB SAK BE0003757 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Helicobacter pylori # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Lipid transport and metabolism Involved in saturated fatty acids biosynthesis (By similarity) fabZ Cytoplasm (By similarity) None 6.81 18184.1 Helicobacter pylori GeneCards fabZ GenBank Gene Database AY725427 GenBank Protein Database 56684725 UniProtKB Q5G940 UniProt Accession Q5G940_HELPX >(3R)-hydroxymyristoyl-acyl carrier protein dehydratase MEQSHQNLQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFP NKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLE YHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE PF07977 FabA component cell component intracellular component cytoplasm function carbon-oxygen lyase activity function hydro-lyase activity function catalytic activity function lyase activity process organic acid metabolism process physiological process process carboxylic acid metabolism process fatty acid metabolism process metabolism process fatty acid biosynthesis process cellular metabolism "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Benzoyl Derivatives 2,5-disubstituted Oxazoles Bromobenzenes Primary Aromatic Amines Aryl Bromides Ketones Polyamines Enolates Organobromides benzoyl 2,5-disubstituted 1,3-oxazole bromobenzene primary aromatic amine aryl halide aryl bromide azole oxazole ketone enolate polyamine carbonyl group organohalogen primary amine organobromide organonitrogen compound amine logP 2.05 ALOGPS logS -3 ALOGPS Water Solubility 3.03e-01 g/l ALOGPS logP 1.92 ChemAxon IUPAC Name 5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine ChemAxon Traditional IUPAC Name 5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine ChemAxon Molecular Weight 267.079 ChemAxon Monoisotopic Weight 265.969090125 ChemAxon SMILES NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1 ChemAxon Molecular Formula C10H7BrN2O2 ChemAxon InChI InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13) ChemAxon InChIKey InChIKey=YDCMMVTWXORJGO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.12 ChemAxon Refractivity 59.02 ChemAxon Polarizability 22.1 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.58 ChemAxon pKa (strongest basic) 1.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25271554 PubChem Substance 99444785 PDB OA1 BE0004154 Biotin carboxylase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Biotin carboxylase Lipid transport and metabolism This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA accC None 7.12 49320.3 Escherichia coli (strain K12) GeneCards accC GenBank Gene Database M79446 GenBank Protein Database 145896 UniProtKB P24182 UniProt Accession ACCC_ECOLI ACC Acetyl-CoA carboxylase subunit A >Biotin carboxylase MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSY LNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAI AAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQ SISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVV EEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAP GGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDL QIRIMNDENFQHGGTNIHYLEKKLGLQEK >1350 bp ATGCTGGATAAAATTGTTATTGCCAACCGCGGCGAGATTGCATTGCGTATTCTTCGTGCC TGTAAAGAACTGGGCATCAAGACTGTCGCTGTGCACTCCAGCGCGGATCGCGATCTAAAA CACGTATTACTGGCAGATGAAACGGTCTGTATTGGCCCTGCTCCGTCAGTAAAAAGTTAT CTGAACATCCCGGCAATCATCAGCGCCGCTGAAATCACCGGCGCAGTAGCAATCCATCCG GGTTACGGCTTCCTCTCCGAGAACGCCAACTTTGCCGAGCAGGTTGAACGCTCCGGCTTT ATCTTCATTGGCCCGAAAGCAGAAACCATTCGCCTGATGGGCGACAAAGTATCCGCAATC GCGGCGATGAAAAAAGCGGGCGTCCCTTGCGTACCGGGTTCTGACGGCCCGCTGGGCGAC GATATGGATAAAAACCGTGCCATTGCTAAACGCATTGGTTATCCGGTGATTATCAAAGCC TCCGGCGGCGGCGGCGGTCGCGGTATGCGCGTAGTGCGCGGCGACGCTGAACTGGCACAA TCCATCTCCATGACCCGTGCGGAAGCGAAAGCTGCTTTCAGCAACGATATGGTTTACATG GAGAAATACCTGGAAAATCCTCGCCACGTCGAGATTCAGGTACTGGCTGACGGTCAGGGC AACGCTATCTATCTGGCGGAACGTGACTGCTCCATGCAACGCCGCCACCAGAAAGTGGTC GAAGAAGCGCCAGCACCGGGCATTACCCCGGAACTGCGTCGCTACATCGGCGAACGTTGC GCTAAAGCGTGTGTTGATATCGGCTATCGCGGTGCAGGTACTTTCGAGTTCCTGTTCGAA AACGGCGAGTTCTATTTCATCGAAATGAACACCCGTATTCAGGTAGAACACCCGGTTACA GAAATGATCACCGGCGTTGACCTGATCAAAGAACAGATGCGTATCGCTGCCGGTCAACCG CTGTCGATCAAGCAAGAAGAAGTTCACGTTCGCGGCCATGCGGTGGAATGTCGTATCAAC GCCGAAGATCCGAACACCTTCCTGCCAAGTCCGGGCAAAATCACCCGTTTCCACGCACCT GGCGGTTTTGGCGTACGTTGGGAGTCTCATATCTACGCGGGCTACACCGTACCGCCGTAC TATGACTCAATGATCGGTAAGCTGATTTGCTACGGTGAAAACCGTGACGTGGCGATTGCC CGCATGAAGAATGCGCTGCAGGAGCTGATCATCGACGGTATCAAAACCAACGTTGATCTG CAGATCCGCATCATGAATGACGAGAACTTCCAGCATGGTGGCACTAACATCCACTATCTG GAGAAAAAACTCGGTCTTCAGGAAAAATAA PF02785 Biotin_carb_C PF00289 CPSase_L_chain PF02786 CPSase_L_D2 function ATP binding function ligase activity function biotin binding function binding function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function vitamin binding process physiological process process metabolism "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Benzoyl Derivatives Enones Hydroxamic Acids Tertiary Amines Enolates Polyamines benzoyl enone tertiary amine hydroxamic acid carboxamide group ketone polyamine carboxylic acid derivative enolate amine carbonyl group organonitrogen compound Antifungal Agents logP 2.36 ALOGPS logS -3.9 ALOGPS Water Solubility 4.25e-02 g/l ALOGPS logP 2.41 ChemAxon IUPAC Name (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide ChemAxon Traditional IUPAC Name trichostatin ChemAxon Molecular Weight 302.3682 ChemAxon Monoisotopic Weight 302.16304258 ChemAxon SMILES ONC(=O)\C=C\C(\C)=C\[C@](C)([H])C(=O)C1=CC=C(N(C)C)C=C1 ChemAxon Molecular Formula C17H22N2O3 ChemAxon InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 ChemAxon InChIKey InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 90.24 ChemAxon Polarizability 33.37 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.57 ChemAxon pKa (strongest basic) 3.36 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444732 PubChem Substance 46506659 ChemSpider 392575 BindingDB 19130 PDB TSN BE0001608 Histone deacetylase 8 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone deacetylase 8 Chromatin structure and dynamics Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes HDAC8 Xq13 Nucleus. Note=Excluded from the nucleoli None 5.37 41758.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:13315 GenAtlas HDAC8 GeneCards HDAC8 GenBank Gene Database AF230097 GenBank Protein Database 8118721 UniProtKB Q9BY41 UniProt Accession HDAC8_HUMAN HD8 >Histone deacetylase 8 MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPK VASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATI TAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLH HGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKY YQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLI LGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPH RIQQILNYIKGNLKHVV >1134 bp ATGGAGGAGCCGGAGGAACCGGCGGACAGTGGGCAGTCGCTGGTCCCGGTTTATATCTAT AGTCCCGAGTATGTCAGTATGTGTGACTCCCTGGCCAAGATCCCCAAACGGGCCAGTATG GTGCATTCTTTGATTGAAGCATATGCACTGCATAAGCAAATGAGGATAGTTAAGCCTAAA GTGGCCTCCATGGAGGAGATGGCCACCTTCCACACTGATGCTTATCTGCAGCATCTCCAG AAGGTCAGCCAAGAGGGCGATGATGATCATCCGGACTCCATAGAATATGGGCTAGGTTAT GACTGCCCAGCCACTGAAGGGATATTTGACTATGCAGCAGCTATAGGAGGGGCTACGATC ACAGCTGCCCAATGCCTGATTGACGGAATGTGCAAAGTAGCAATTAACTGGTCTGGAGGG TGGCATCATGCAAAGAAAGATGAAGCATCTGGTTTTTGTTATCTCAATGATGCTGTCCTG GGAATATTACGATTGCGACGGAAATTTGAGCGTATTCTCTACGTGGATTTGGATCTGCAC CATGGAGATGGTGTAGAAGACGCATTCAGTTTCACCTCCAAAGTCATGACCGTGTCCCTG CACAAATTCTCCCCAGGATTTTTCCCAGGAACAGGTGACGTGTCTGATGTTGGCCTAGGG AAGGGACGGTACTACAGTGTAAATGTGCCCATTCAGGATGGCATACAAGATGAAAAATAT TACCAGATCTGTGAAAGTGTACTAAAGGAAGTATACCAAGCCTTTAATCCCAAAGCAGTG GTCTTACAGCTGGGAGCTGACACAATAGCTGGGGATCCCATGTGCTCCTTTAACATGACT CCAGTGGGAATTGGCAAGTGTCTTAAGTACATCCTTCAATGGCAGTTGGCAACACTCATT TTGGGAGGAGGAGGCTATAACCTTGCCAACACGGCTCGATGCTGGACATACTTGACCGGG GTCATCCTAGGGAAAACACTATCCTCTGAGATCCCAGATCATGAGTTTTTCACAGCATAT GGTCCTGATTATGTGCTGGAAATCACGCCAAGCTGCCGGCCAGACCGCAATGAGCCCCAC CGAATCCAACAAATCCTCAACTACATCAAAGGGAATCTGAAGCATGTGGTCTAG PF00850 Hist_deacetyl component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function catalytic activity function hydrolase activity function histone deacetylase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process histone deacetylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process process metabolism process protein amino acid deacetylation BE0002796 Acetoin utilization protein Aquifex aeolicus (strain VF5) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetoin utilization protein Involved in histone deacetylase activity acuC1 Cytoplasmic None 5.53 42663.0 Aquifex aeolicus (strain VF5) GenBank Gene Database AE000657 UniProtKB O67135 UniProt Accession O67135_AQUAE >Acetoin utilization protein MKKVKLIGTLDYGKYRYPKNHPLKIPRVSLLLRFLDAMNLIDEKELIKSRPATKEELLLF HTEDYINTLMEAERCQCVPKGAREKYNIGGYENPVSYAMFTGSSLATGSTVQAIEEFLKG NVAFNPAGGMHHAFKSRANGFCYINDPAVGIEYLRKKGFKRILYIDLDAHHCDGVQEAFY DTDQVFVLSLHQSPEYAFPFEKGFLEEIGEGKGKGYNLNIPLPKGLNDNEFLFALEKSLE IVKEVFEPEVYLLQLGTDPLLEDYLSKFNLSNVAFLKAFNIVREVFGEGVYLGGGGYHPY ALARAWTLIWCELSGREVPEKLNNKAKELLKSIDFEEFDDEVDRSYMLETLKDPWRGGEV RKEVKDTLEKAKASS >1128 bp TTAAGATGAGGCTTTCGCCTTTTCAAGCGTATCCTTTACTTCTTTCCTTACCTCTCCTCC TCTCCAGGGGTCCTTTAGGGTTTCGAGCATGTACGAGCGGTCCACCTCGTCGTCAAACTC TTCAAAGTCTATACTCTTTAAAAGCTCTTTTGCTTTATTGTTTAGCTTTTCCGGCACTTC CCTTCCCGAAAGCTCGCACCAGATTAGGGTCCATGCCCTTGCGAGGGCGTAAGGATGGTA TCCGCCTCCTCCGAGGTATACTCCCTCCCCGAAAACCTCACGAACGATGTTGAAAGCTTT TAAAAAGGCAACGTTTGAGAGGTTGAACTTGGAAAGGTAATCTTCAAGGAGTGGGTCAGT TCCGAGTTGAAGAAGGTAAACCTCGGGCTCAAATACTTCTTTGACTATTTCCAGAGATTT TTCTAGGGCAAAGAGGAACTCGTTGTCGTTCAAGCCCTTTGGCAGGGGAATGTTCAGGTT GTAGCCCTTTCCTTTTCCTTCTCCTATCTCCTCCAGGAAGCCCTTCTCAAAGGGAAAGGC GTACTCGGGCGACTGGTGAAGGGACAGGACGAACACCTGGTCTGTATCGTAAAAGGCTTC CTGAACACCGTCGCAGTGGTGGGCATCAAGGTCTATGTAGAGTATTCTCTTAAAGCCTTT TTTTCTCAAGTACTCAATTCCCACAGCGGGGTCGTTTATGTAGCAAAAGCCGTTTGCCCT GCTTTTAAAAGCGTGGTGCATACCTCCCGCGGGATTGAAAGCTACATTTCCCTTTAAAAA TTCCTCTATCGCCTGCACTGTTGAACCCGTTGCGAGAGAAGAGCCTGTAAACATCGCGTA AGATACGGGGTTTTCGTATCCGCCTATGTTGTACTTTTCCCTAGCTCCCTTCGGAACGCA CTGACACCTTTCCGCTTCCATTAAAGTGTTTATGTAGTCTTCCGTGTGGAATAAAAGGAG TTCTTCTTTAGTTGCGGGTCTGCTCTTGATTAATTCCTTCTCATCTATAAGGTTCATGGC ATCTAAAAACCTAAGGAGTAGGGAAACTCTTGGTATTTTAAGAGGATGGTTTTTGGGATA TCTGTACTTTCCGTAGTCTAAAGTTCCGATAAGTTTAACCTTCTTCAT PF00850 Hist_deacetyl component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function hydrolase activity function histone deacetylase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function catalytic activity process metabolism process protein amino acid deacetylation process histone deacetylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process BE0003525 Histone deacetylase 7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone deacetylase 7 Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes. Involved in muscle maturation by repressing transcription of myocyte enhancer factors such as MEF2A, MEF2B and MEF2C. During muscle differentiation, it shuttles into the cytoplasm, allowing the expression of myocyte enhancer factors (By similarity). May be involved in Epstein-Barr virus (EBV) latency, possibly by repressing the viral BZLF1 gene HDAC7 Nucleus. Cytoplasm None 7.6 102928.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:14067 GenAtlas HDAC7 GenBank Gene Database BC020505 UniProtKB Q8WUI4 UniProt Accession HDAC7_HUMAN HD7a >Histone deacetylase 7a MDLRVGQRPPVEPPPEPTLLALQRPQRLHHHLFLAGLQQQRSVEPMRLSMDTPMPELQVG PQEQELRQLLHKDKSKRSAVASSVVKQKLAEVILKKQQAALERTVHPNSPGIPYRTLEPL ETEGATRSMLSSFLPPVPSLPSDPPEHFPLRKTVSEPNLKLRYKPKKSLERRKNPLLRKE SAPPSLRRRPAETLGDSSPSSSSTPASGCSSPNDSEHGPNPILGSEALLGQRLRLQETSV APFALPTVSLLPAITLGLPAPARADSDRRTHPTLGPRGPILGSPHTPLFLPHGLEPEAGG TLPSRLQPILLLDPSGSHAPLLTVPGLGPLPFHFAQSLMTTERLSGSGLHWPLSRTRSEP LPPSATAPPPPGPMQPRLEQLKTHVQVIKRSAKPSEKPRLRQIPSAEDLETDGGGPGQVV DDGLEHRELGHGQPEARGPAPLQQHPQVLLWEQQRLAGRLPRGSTGDTVLLPLAQGGHRP LSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSR HPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLD NGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNG FAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQ DPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRI VVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALE GGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQR LASCPDSWVPRVPGADKEEVEAVTALASLSVGILAEDRPSEQLVEEEEPMNL PF00850 Hist_deacetyl "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Alpha Keto-Acids and Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acid Salts Polyamines Enolates Keto Acids and Derivatives benzoyl keto acid alpha-keto acid enone acryloyl-group ketone carboxylic acid derivative enolate polyamine carboxylic acid salt carbonyl group logP 1.74 ALOGPS logS -3.1 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 2.09 ChemAxon IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Traditional IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Molecular Weight 217.1975 ChemAxon Monoisotopic Weight 217.050083776 ChemAxon SMILES [O-]C(=O)C(=O)\C=C\CC(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ ChemAxon InChIKey InChIKey=QPGAZPBFRAAJBD-XBXARRHUSA-M ChemAxon Polar Surface Area (PSA) 74.27 ChemAxon Refractivity 69.23 ChemAxon Polarizability 21.22 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.92 ChemAxon pKa (strongest basic) -7.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23615309 PubChem Substance 99444382 ChemSpider 19951269 PDB HPK BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity BE0004121 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Involved in hydrolase activity hsaD None 7.86 31875.2 Mycobacterium tuberculosis GeneCards bphD GenBank Gene Database AE000516 GenBank Protein Database 13879042 UniProtKB P96851 UniProt Accession HSAD_MYCTU SubName: 2-hydroxy-6-phenylhexa-2,4-dienoic acid hydrolase >2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIA VLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTA VRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYD KNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGRE DRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR >1524 bp TTGACCGATGACCCCGGTTCAGGCTTCACCACAGTGTGGAACGCGGTCGTCTCCGAACTT AACGGCGACCCTAAGGTTGACGACGGACCCAGCAGTGATGCTAATCTCAGCGCTCCGCTG ACCCCTCAGCAAAGGGCTTGGCTCAATCTCGTCCAGCCATTGACCATCGTCGAGGGGTTT GCTCTGTTATCCGTGCCGAGCAGCTTTGTCCAAAACGAAATCGAGCGCCATCTGCGGGCC CCGATTACCGACGCTCTCAGCCGCCGACTCGGACATCAGATCCAACTCGGGGTCCGCATC GCTCCGCCGGCGACCGACGAAGCCGACGACACTACCGTGCCGCCTTCCGAAAATCCTGCT ACCACATCGCCAGACACCACAACCGACAACGACGAGATTGATGACAGCGCTGCGGCACGG GGCGATAACCAGCACAGTTGGCCAAGTTACTTCACCGAGCGCCCGCACAATACCGATTCC GCTACCGCTGGCGTAACCAGCCTTAACCGTCGCTACACCTTTGATACGTTCGTTATCGGC GCCTCCAACCGGTTCGCGCACGCCGCCGCCTTGGCGATCGCAGAAGCACCCGCCCGCGCT TACAACCCCCTGTTCATCTGGGGCGAGTCCGGTCTCGGCAAGACACACCTGCTACACGCG GCAGGCAACTATGCCCAACGGTTGTTCCCGGGAATGCGGGTCAAATATGTCTCCACCGAG GAATTCACCAACGACTTCATTAACTCGCTCCGCGATGACCGCAAGGTCGCATTCAAACGC AGCTACCGCGACGTAGACGTGCTGTTGGTCGACGACATCCAATTCATTGAAGGCAAAGAG GGTATTCAAGAGGAGTTCTTCCACACCTTCAACACCTTGCACAATGCCAACAAGCAAATC GTCATCTCATCTGACCGCCCACCCAAGCAGCTCGCCACCCTCGAGGACCGGCTGAGAACC CGCTTTGAGTGGGGGCTGATCACTGACGTACAACCACCCGAGCTGGAGACCCGCATCGCC ATCTTGCGCAAGAAAGCACAGATGGAACGGCTCGCGGTCCCCGACGATGTCCTCGAACTC ATCGCCAGCAGTATCGAACGCAATATCCGTGAACTCGAGGGCGCGCTGATCCGGGTCACC GCGTTCGCCTCATTGAACAAAACACCAATCGACAAAGCGCTGGCCGAGATTGTGCTTCGC GATCTGATCGCCGACGCCAACACCATGCAAATCAGCGCGGCGACGATCATGGCTGCCACC GCCGAATACTTCGACACTACCGTCGAAGAGCTTCGCGGGCCCGGCAAGACCCGAGCACTG GCCCAGTCACGACAGATTGCGATGTACCTGTGTCGTGAGCTCACCGATCTTTCGTTGCCC AAAATCGGCCAAGCGTTCGGCCGTGATCACACAACCGTCATGTACGCCCAACGCAAGATC CTGTCCGAGATGGCCGAGCGCCGTGAGGTCTTTGATCACGTCAAAGAACTCACCACTCGC ATCCGTCAGCGCTCCAAGCGCTAG PF00561 Abhydrolase_1 "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Fluorobenzenes Aryl Fluorides Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Organofluorides benzoyl fluorobenzene aryl halide aryl fluoride acryloyl-group enone ketone carboxylic acid carboxylic acid derivative polyamine enolate organofluoride organohalogen carbonyl group logP 1.52 ALOGPS logS -4.2 ALOGPS Water Solubility 1.55e-02 g/l ALOGPS logP 1.64 ChemAxon IUPAC Name (2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid ChemAxon Molecular Weight 254.1863 ChemAxon Monoisotopic Weight 254.039065154 ChemAxon SMILES OC(=O)C(\O)=C(\F)/C=C/C(=O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C12H8F2O4 ChemAxon InChI InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9- ChemAxon InChIKey InChIKey=CPZFGNOKCMJZFO-BTHQEHEQSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 61.05 ChemAxon Polarizability 21.4 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.04 ChemAxon pKa (strongest basic) -7.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23636976 PubChem Substance 99443981 ChemSpider 22376696 PDB C0E BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Enols benzoyl acryloyl-group enone ketone enol carboxylic acid carboxylic acid derivative polyamine enolate carbonyl group logP 1.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 218.2054 ChemAxon Monoisotopic Weight 218.057908808 ChemAxon SMILES OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H10O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ ChemAxon InChIKey InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 60.71 ChemAxon Polarizability 21.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.48 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5462192 PubChem Substance 99444385 ChemSpider 16188846 PDB HPX BE0004124 Glutathione S-transferase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase Posttranslational modification, protein turnover, chaperones bphK None 5.63 22391.1 Burkholderia xenovorans (strain LB400) GeneCards bphK GenBank Gene Database CP000272 GenBank Protein Database 91692732 UniProtKB Q59721 UniProt Accession Q59721_BURXL SubName: Glutathione S-transferase >Glutathione S-transferase (BphK) MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEINPAGYVPCLQLDDG RTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNFISSELHKSFSPLFNPASSDE WKNAVRQSLNTRLGQVARQLEHAPYLLGDQLSVADIYLFVVLGWSAYVNIDLSPWPSLQA FQGRVGGREAVQSALRAEGLIKE >894 bp ATGTCGTGCATCGCCGGTCTGTTTGGATCGGCGGCGCAGCGATCGGCCGGCTCGGCGTGG CTGCTGTTCGCCGGATGCGGCGTGCTGCAGGTCGCCCTCAGCTATCTGTTCTGTACCCCG CTCGAACGGTTCTGGCCACTGTTGCGCTGGCCGGTCCGGCAACCGATGGCGACCGACATC GTCTACACGTTCATCGTCCGGATCGTACTTTTTCCGCTCGCCGCTTACTTCGAGTACGGA CTCGTGAAAGCGCTGGTCGAGCGCTGGCTGCTCGCGCATCAGTGGCCGGTGCCGTCTTTG CTCACACGCATCGCGGACGTCGCGGGGACGCCGCTCGCCGGCTTCCTGATCGGGTTCGTG ATACTCGACTGTGCCGATTACTGGCGGCACCGGATCTCGCATCGTCTGGGCTGGTGGTAT GGGCTGCATACGCTACATCATGCCGAGCTGCAGATGACGTTCTGGTCTGACGACCGCTCG CACCTGCTCGAGGACATCATCACGTACGTGTGGCTTTTCGTCGTCGCGATCGCGATCGGG ATGCCGGCGCTGCAGTTTCCGTTCGTGATTCTCGGGTTTCGTTTCGTTGGCAGCTTTGCG CACGCGAATACGCGCGCCCGCTACGGATGGCTAGGCGAGAGACTGCTGATCTCGCCGCAA TTCCACCGCGCGCATCACTGCCCTGAGATTGCGAGGCGCAAGAGCTGTAATTTCGGCACC GTGTTGCCGTGGTGGGACATGCTGTTCGGCACCGCGAATTTTACCCACGACGCGCGCGAG ACCGGAGACCCGACCGCAGATCAGATCATCGCAACGGGCAACTGGTGGCAGCAGCATGTG GGCGGCGTGCGCCGGATGATCCAGCTCGCGCGCAGGCGACGCCCGGCCCATTGA PF00043 GST_C PF02798 GST_N BE0004125 Catechol 2,3-dioxygenase Rhodococcus sp. (strain RHA1) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Catechol 2,3-dioxygenase Amino acid transport and metabolism RHA1_ro03865 None 4.97 40178.6 Rhodococcus sp. (strain RHA1) GenBank Gene Database CP000431 GenBank Protein Database 110816553 UniProtKB Q0S9X1 UniProt Accession Q0S9X1_RHOSR >Catechol 2,3-dioxygenase MSDARFDIAHLARAELFSPKPQETLDFFTKFLGMYVTHREGQSVYLRGYEDPYPWSLKIT EAPEAGMGHAAMRTSSPEALERRAKSLTDGNVDGTWSEDQFGYGKTFEYQSPDGHNLQLL WEAEKYVAPPELRSKILTRPSKKPLQGIPVKRIDHLNLMSSDVTAVKDSFERHLGFRTTE RVVDGNVEIGAWMSSNLLGHEVACMRDMTGGHGKLHHLAFFYGTGQHNIDAVEMFRDYDI QIEAGPDKHGITQSQFLYVFEPGGNRIELFGEAGYLHLDPDAETKTWQMSDIDTGLAVGG AKLPWESYFTYGTPSPLSLDQHIEKYAHFGPGAPDPDALAAELSVPDELEHSRAVADASL >567 bp ATGCCCACCGTGGCCGCGCACTGCACCCTCCACCTCGTCTCCGGCCCCGAACCACCCCCA CCGTCTTCGTGGTCGATTGGCACGCGACCGGACTGGCCCTCGCCGGTGTCGTCCTCGCCG CCGGCGGCGTCTGGCTCCGGTGGCGATCCCCGCTCCGCAGCACGGACCGAACGAGTTGGG CCGGAGCGACCGCACCGCCGCGCTGCCTGTGATCCGCCGTTGCCGCCTGCCGACCGAGAG GAACCCCAGTGCCGACACCCAAACCTGACGACCAGACGACCAGACGACCAGACGATCGTC AGTCTGAACGCGGTGCGTCAGAGGACAACCGACGACCTACTGTCCGGGCACGTACCACTG ACGTCGCTGCTGTACCGCCGACGCGACCGAATCGCCGCCGACCTACTCGTCTCCGACGTC CTCACCACATACATGCGCGGTCACGGGATCGGGCCGGCCGGGGTCATGGTCATGCTCGGC ATCGCCGACGACGCCCGGGCCCGCGACCCGACCGCCGAACAGCGCGGGCAGATCACCGAC GCGATCGCCGCGACGAGCGAGCGATAG PF00903 Glyoxalase "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Enols benzoyl acryloyl-group enone ketone enol carboxylic acid carboxylic acid derivative polyamine enolate carbonyl group logP 1.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 218.2054 ChemAxon Monoisotopic Weight 218.057908808 ChemAxon SMILES OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H10O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ ChemAxon InChIKey InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 60.71 ChemAxon Polarizability 21.71 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.48 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5462192 PubChem Substance 99444386 ChemSpider 16188846 PDB HPZ BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Medium-chain Keto Acids and Derivatives Carbocyclic Fatty Acids Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Enolates Carboxylic Acids Polyamines Organochlorides benzoyl acryloyl-group enone ketone enolate polyamine carboxylic acid derivative carboxylic acid carbonyl group organochloride organohalogen logP 2.1 ALOGPS logS -3.6 ALOGPS Water Solubility 6.92e-02 g/l ALOGPS logP 1.96 ChemAxon IUPAC Name (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 252.65 ChemAxon Monoisotopic Weight 252.018936483 ChemAxon SMILES OC(=O)C(\O)=C(\Cl)/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9ClO4 ChemAxon InChI InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9- ChemAxon InChIKey InChIKey=IBJDCVXDXGFGIO-FKTQTOOFSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 65.43 ChemAxon Polarizability 23.76 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.28 ChemAxon pKa (strongest basic) -6.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17749729 PubChem Substance 99443987 ChemSpider 22376702 PDB C1E BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Phenylpropenes Benzoyl Derivatives Acryloyl Compounds Enones Enolates Polyamines benzoyl acryloyl-group enone ketone polyamine enolate carbonyl group logP 4.82 ALOGPS logS -5.7 ALOGPS Water Solubility 4.71e-04 g/l ALOGPS logP 5.02 ChemAxon IUPAC Name 1-(4-hexylphenyl)prop-2-en-1-one ChemAxon Traditional IUPAC Name 1-(4-hexylphenyl)prop-2-en-1-one ChemAxon Molecular Weight 216.3187 ChemAxon Monoisotopic Weight 216.151415262 ChemAxon SMILES CCCCCCC1=CC=C(C=C1)C(=O)C=C ChemAxon Molecular Formula C15H20O ChemAxon InChI InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3 ChemAxon InChIKey InChIKey=IINHTEWASPUCMH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 17.07 ChemAxon Refractivity 69.15 ChemAxon Polarizability 27.01 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 17.15 ChemAxon pKa (strongest basic) -7.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 14899645 PubChem Substance 99444556 ChemSpider 10271031 PDB LEG BE0000315 Thyroid hormone receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thyroid hormone receptor beta Involved in transcription factor activity High affinity receptor for triiodothyronine THRB 3p24.2 Nucleus None 7.11 52788.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11799 GenAtlas THRB GeneCards THRB GenBank Gene Database X04707 GenBank Protein Database 31207 IUPHAR 589 Guide to Pharmacology 84 UniProtKB P10828 UniProt Accession THB_HUMAN >Thyroid hormone receptor beta-1 MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQ TTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYR CITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVL DDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWK QKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCED QIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPK LLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED >1371 bp ATGACAGAAAATGGCCTTACAGCTTGGGACAAACCGAAGCACTGTCCAGACCGAGAACAC GACTGGAAGCTAGTAGGAATGTCTGAAGCCTGCCTACATAGGAAGAGCCATTCAGAGAGG CGCAGCACGTTGAAAAATGAACAGTCGTCGCCACATCTCATCCAGACCACTTGGACTAGC TCAATATTCCATCTGGACCATGATGATGTGAACGACCAGAGTGTCTCAAGTGCCCAGACC TTCCAAACGGAGGAGAAGAAATGTAAAGGGTACATCCCCAGTTACTTAGACAAGGACGAG CTCTGTGTAGTGTGTGGTGACAAAGCCACCGGGTATCACTACCGCTGTATCACGTGTGAA GGCTGCAAGGGTTTCTTTAGAAGAACCATTCAGAAAAATCTCCATCCATCCTATTCCTGT AAATATGAAGGAAAATGTGTCATAGACAAAGTCACGCGAAATCAGTGCCAGGAATGTCGC TTTAAGAAATGCATCTATGTTGGCATGGCAACAGATTTGGTGCTGGATGACAGCAAGAGG CTGGCCAAGAGGAAGCTGATAGAGGAGAACCGGGAGAAAAGACGGCGGGAAGAGCTGCAG AAGTCCATCGGGCACAAGCCAGAGCCCACAGACGAGGAATGGGAGCTCATCAAAACTGTC ACCGAAGCCCATGTGGCGACCAACGCCCAAGGCAGCCACTGGAAGCAAAAACCGAAATTT CTGCCAGAAGACATTGGACAAGCACCAATAGTCAATGCCCCAGAAGGTGGAAAGGTTGAC TTGGAAGCCTTCAGCCATTTTACAAAAATCATCACACCAGCAATTACCAGAGTGGTGGAT TTTGCCAAAAAGTTGCCTATGTTTTGTGAGCTGCCATGTGAAGACCAGATCATCCTCCTC AAAGGCTGCTGCATGGAGATCATGTCCCTTCGCGCTGCTGTGCGCTATGACCCGGAAAGT GAGACTTTAACCTTGAATGGGGAAATGGCAGTGATACGGGGCCAGCTGAAAAATGGGGGT CTTGGGGTGGTGTCAGACGCCATCTTTGACCTAGGCATGTCTCTGTCTTCTTTCAACCTG GATGACACTGAAGTAGCCCTCCTTCAGGCCGTCCTGCTGATGTCTTCAGATCGCCCGGGG CTTGCCTGTGTTGAGAGAATAGAAAAGTACCAAGATAGTTTCCTGCTGGCCTTTGAACAC TATATCAATTACCGAAAACACCACGTGACACACTTTTGGCCAAAACTCCTGATGAAGGTG ACAGATCTGCGGATGATAGGAGCCTGCCATGCCAGCCGCTTCCTGCACATGAAGGTGGAA TGCCCCACAGAACTCCTCCCCCCTTTGTTCCTGGAAGTGTTCGAGGATTAG PF00104 Hormone_recep PF00105 zf-C4 component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Anisoles Benzoyl Derivatives Alkyl Aryl Ethers Primary Aromatic Amines Aminothiazoles Ketones Polyamines Enolates phenol ether anisole thiazolecarboxylic acid or derivative benzoyl alkyl aryl ether 1,3-thiazolamine primary aromatic amine thiazole azole ketone ether enolate polyamine carbonyl group primary amine amine organonitrogen compound logP 2.5 ALOGPS logS -3.9 ALOGPS Water Solubility 4.85e-02 g/l ALOGPS logP 3.18 ChemAxon IUPAC Name (2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine ChemAxon Traditional IUPAC Name (2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-3H-1,3-thiazol-4-amine ChemAxon Molecular Weight 355.411 ChemAxon Monoisotopic Weight 355.099062115 ChemAxon SMILES COC1=CC=C(C=C1)\N=C1\NC(N)=C(S1)C(=O)C1=CC=C(OC)C=C1 ChemAxon Molecular Formula C18H17N3O3S ChemAxon InChI InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21) ChemAxon InChIKey InChIKey=XQKUGFIWKSKCDL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 85.94 ChemAxon Refractivity 110.57 ChemAxon Polarizability 38.31 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.84 ChemAxon pKa (strongest basic) 3.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 399618 PubChem Substance 99443959 ChemSpider 354219 PDB BRK BE0003958 Casein kinase I isoform gamma-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase I isoform gamma-3 Involved in ATP binding Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling (By similarity) CSNK1G3 5q23 Cytoplasm None 9.63 51388.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2456 GeneCards CSNK1G3 GenBank Gene Database AF049089 GenBank Protein Database 4590040 UniProtKB Q9Y6M4 UniProt Accession KC1G3_HUMAN CKI-gamma 3 >Casein kinase I isoform gamma-3 MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIGCGNFGELRLG KNLYTNEYVAIKLEPMKSRAPQLHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLG PSLEDLFDLCDRTFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQV IHIIDFGLAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHMFM YFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLRYVRRLDFFEKPD YDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPVGAVQQDPALSSNREAHQHRDKMQQSK NQSADHRAAWDSQQANPHHLRAHLAADRHGGSVQVVSSTNGELNTDDPTAGRSNAPITAP TEVEVMDETKCCCFFKRRKRKTIQRHK >1344 bp ATGGAAAATAAAAAGAAAGACAAGGACAAATCAGATGATAGAATGGCACGACCTAGTGGT CGATCGGGACACAACACTCGAGGAACTGGGTCTTCATCGTCTGGAGTTTTAATGGTTGGA CCTAACTTTAGAGTTGGAAAAAAAATTGGATGTGGCAATTTTGGAGAATTACGATTAGGG AAAAATTTATACACAAATGAATATGTGGCAATTAAGTTGGAGCCCATGAAATCAAGAGCA CCACAGCTACATTTGGAATACAGATTCTATAAGCAGTTAGGATCTGGAGATGGTATACCT CAAGTTTACTATTTCGGCCCTTGTGGTAAATACAATGCTATGGTGCTGGAACTGCTGGGA CCTAGTTTGGAAGACTTGTTTGACTTGTGTGACAGAACATTTTCTCTTAAAACAGTTCTC ATGATAGCTATACAACTGATTTCTCGCATGGAATATGTCCATTCAAAGAACTTGATATAC AGAGATGTAAAACCTGAGAACTTCTTAATAGGACGACCAAGAAACAAAACCCAGCAAGTT ATTCACATTATAGATTTTGGTTTGGCAAAGGAATATATTGATCCGGAGACAAAGAAACAC ATACCATACAGAGAACACAAGAGCCTTACAGGAACAGCTAGATATATGAGCATAAACACA CATTTAGGAAAAGAACAAAGTAGAAGAGACGATTTAGAAGCTTTAGGTCATATGTTCATG TATTTTCTGAGAGGCAGTCTTCCTTGGCAAGGCTTAAAGGCTGACACATTAAAGGAGAGG TATCAGAAAATTGGAGATACAAAACGGGCTACACCAATAGAAGTGTTATGTGAAAATTTT CCAGAAATGGCAACATATCTTCGTTATGTAAGAAGGCTAGATTTTTTTGAAAAACCAGAC TATGAATACTTAAGAAAGCTTTTTACTGACTTGTTTGATCGAAAAGGATATATGTTTGAT TATGAATATGACTGGATTGGTAAACAGTTGCCTACTCCAGTGGGTGCAGTTCAGCAAGAT CCTGCTCTGTCATCAAACAGAGAAGCACATCAACACAGAGATAAGATGCAACAATCCAAA AACCAGTCGGCAGACCACAGGGCAGCTTGGGACTCCCAGCAGGCAAATCCCCACCATTTG AGAGCTCACCTTGCAGCAGACAGACATGGTGGCTCGGTACAGGTTGTAAGTTCTACAAAT GGAGAGTTAAACACAGATGACCCCACCGCAGGACGTTCAAATGCACCCATCACAGCCCCT ACTGAAGTAGAAGTGATGGATGAAACCAAGTGCTGCTGCTTTTTCAAACGAAGGAAAAGG AAAACCATACAGCGCCACAAATGA PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Benzoyl Derivatives 2,4,5-trisubstituted Thiazoles Aminothiazoles Primary Aromatic Amines Ketones Enolates Secondary Amines Polyamines 2,4,5-trisubstituted 1,3-thiazole thiazolecarboxylic acid or derivative benzoyl primary aromatic amine 1,3-thiazolamine azole thiazole ketone secondary amine enolate polyamine organonitrogen compound amine carbonyl group primary amine logP 3.24 ALOGPS logS -4 ALOGPS Water Solubility 2.45e-02 g/l ALOGPS logP 3.85 ChemAxon IUPAC Name 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine ChemAxon Traditional IUPAC Name 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine ChemAxon Molecular Weight 275.369 ChemAxon Monoisotopic Weight 275.109232871 ChemAxon SMILES CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C14H17N3OS ChemAxon InChI InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17) ChemAxon InChIKey InChIKey=KEHNGAHNKVLUSC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 68.01 ChemAxon Refractivity 80.11 ChemAxon Polarizability 29.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.37 ChemAxon pKa (strongest basic) 2.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 1225817 PDB ZYS BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Benzoyl Derivatives 2,4,5-trisubstituted Thiazoles Fluorobenzenes Chlorobenzenes Aryl Chlorides Aminothiazoles Aryl Fluorides Primary Aromatic Amines Ketones Enolates Secondary Amines Polyamines Organofluorides Organochlorides 2,4,5-trisubstituted 1,3-thiazole thiazolecarboxylic acid or derivative benzoyl chlorobenzene fluorobenzene primary aromatic amine aryl halide aryl fluoride 1,3-thiazolamine aryl chloride thiazole azole ketone secondary amine enolate polyamine organohalogen primary amine carbonyl group organochloride organofluoride organonitrogen compound amine logP 1.87 ALOGPS logS -5.8 ALOGPS Water Solubility 6.74e-04 g/l ALOGPS logP 5.51 ChemAxon IUPAC Name 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium ChemAxon Traditional IUPAC Name 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium ChemAxon Molecular Weight 348.802 ChemAxon Monoisotopic Weight 348.037363623 ChemAxon SMILES NC1=C(SC(NC2=CC(Cl)=CC=C2)=[NH+]1)C(=O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C16H12ClFN3OS ChemAxon InChI InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1 ChemAxon InChIKey InChIKey=WWGPTHOMFHDEEC-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 69.26 ChemAxon Refractivity 99.5 ChemAxon Polarizability 34.34 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.12 ChemAxon pKa (strongest basic) 1.92 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 10062702 PubChem Substance 99443960 ChemSpider 8238249 PDB BRQ BE0003958 Casein kinase I isoform gamma-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase I isoform gamma-3 Involved in ATP binding Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling (By similarity) CSNK1G3 5q23 Cytoplasm None 9.63 51388.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2456 GeneCards CSNK1G3 GenBank Gene Database AF049089 GenBank Protein Database 4590040 UniProtKB Q9Y6M4 UniProt Accession KC1G3_HUMAN CKI-gamma 3 >Casein kinase I isoform gamma-3 MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIGCGNFGELRLG KNLYTNEYVAIKLEPMKSRAPQLHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLG PSLEDLFDLCDRTFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQV IHIIDFGLAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHMFM YFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLRYVRRLDFFEKPD YDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPVGAVQQDPALSSNREAHQHRDKMQQSK NQSADHRAAWDSQQANPHHLRAHLAADRHGGSVQVVSSTNGELNTDDPTAGRSNAPITAP TEVEVMDETKCCCFFKRRKRKTIQRHK >1344 bp ATGGAAAATAAAAAGAAAGACAAGGACAAATCAGATGATAGAATGGCACGACCTAGTGGT CGATCGGGACACAACACTCGAGGAACTGGGTCTTCATCGTCTGGAGTTTTAATGGTTGGA CCTAACTTTAGAGTTGGAAAAAAAATTGGATGTGGCAATTTTGGAGAATTACGATTAGGG AAAAATTTATACACAAATGAATATGTGGCAATTAAGTTGGAGCCCATGAAATCAAGAGCA CCACAGCTACATTTGGAATACAGATTCTATAAGCAGTTAGGATCTGGAGATGGTATACCT CAAGTTTACTATTTCGGCCCTTGTGGTAAATACAATGCTATGGTGCTGGAACTGCTGGGA CCTAGTTTGGAAGACTTGTTTGACTTGTGTGACAGAACATTTTCTCTTAAAACAGTTCTC ATGATAGCTATACAACTGATTTCTCGCATGGAATATGTCCATTCAAAGAACTTGATATAC AGAGATGTAAAACCTGAGAACTTCTTAATAGGACGACCAAGAAACAAAACCCAGCAAGTT ATTCACATTATAGATTTTGGTTTGGCAAAGGAATATATTGATCCGGAGACAAAGAAACAC ATACCATACAGAGAACACAAGAGCCTTACAGGAACAGCTAGATATATGAGCATAAACACA CATTTAGGAAAAGAACAAAGTAGAAGAGACGATTTAGAAGCTTTAGGTCATATGTTCATG TATTTTCTGAGAGGCAGTCTTCCTTGGCAAGGCTTAAAGGCTGACACATTAAAGGAGAGG TATCAGAAAATTGGAGATACAAAACGGGCTACACCAATAGAAGTGTTATGTGAAAATTTT CCAGAAATGGCAACATATCTTCGTTATGTAAGAAGGCTAGATTTTTTTGAAAAACCAGAC TATGAATACTTAAGAAAGCTTTTTACTGACTTGTTTGATCGAAAAGGATATATGTTTGAT TATGAATATGACTGGATTGGTAAACAGTTGCCTACTCCAGTGGGTGCAGTTCAGCAAGAT CCTGCTCTGTCATCAAACAGAGAAGCACATCAACACAGAGATAAGATGCAACAATCCAAA AACCAGTCGGCAGACCACAGGGCAGCTTGGGACTCCCAGCAGGCAAATCCCCACCATTTG AGAGCTCACCTTGCAGCAGACAGACATGGTGGCTCGGTACAGGTTGTAAGTTCTACAAAT GGAGAGTTAAACACAGATGACCCCACCGCAGGACGTTCAAATGCACCCATCACAGCCCCT ACTGAAGTAGAAGTGATGGATGAAACCAAGTGCTGCTGCTTTTTCAAACGAAGGAAAAGG AAAACCATACAGCGCCACAAATGA PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "1
" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones m-Fluorophenols Benzoyl Derivatives Fluorobenzenes Aminopyridines and Derivatives Aryl Bromides Aryl Fluorides Ketones Enolates Polyamines Enols Organofluorides Organobromides 3-fluorophenol benzoyl 3-halophenol phenol derivative fluorobenzene aminopyridine aryl fluoride pyridine aryl halide aryl bromide ketone polyamine enol enolate carbonyl group organonitrogen compound organohalogen amine organofluoride organobromide logP 2.86 ALOGPS logS -4.2 ALOGPS Water Solubility 2.94e-02 g/l ALOGPS logP 3.96 ChemAxon IUPAC Name 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea ChemAxon Traditional IUPAC Name 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea ChemAxon Molecular Weight 422.248 ChemAxon Monoisotopic Weight 421.043732277 ChemAxon SMILES [H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1 ChemAxon Molecular Formula C18H17BrFN3O3 ChemAxon InChI InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1 ChemAxon InChIKey InChIKey=VRAJWAGCJIXJHQ-YPMHNXCESA-N ChemAxon Polar Surface Area (PSA) 91.32 ChemAxon Refractivity 99.28 ChemAxon Polarizability 37 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.94 ChemAxon pKa (strongest basic) 2.13 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445332 PubChem Substance 99443922 ChemSpider 393001 PDB BFU BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Benzene and Substituted Derivatives Polyamines Secondary Amines aminoquinoline aminopyridine benzene pyridine polyamine secondary amine amine organonitrogen compound logP 5.2 ALOGPS logS -5.4 ALOGPS Water Solubility 1.09e-03 g/l ALOGPS logP 4.65 ChemAxon IUPAC Name N-benzyl-1,2,3,4-tetrahydroacridin-9-amine ChemAxon Traditional IUPAC Name N-benzyl-1,2,3,4-tetrahydroacridin-9-amine ChemAxon Molecular Weight 288.3862 ChemAxon Monoisotopic Weight 288.16264865 ChemAxon SMILES C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1 ChemAxon Molecular Formula C20H20N2 ChemAxon InChI InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22) ChemAxon InChIKey InChIKey=JYJAEHAURXXPSD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 24.92 ChemAxon Refractivity 91.84 ChemAxon Polarizability 33.86 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.87 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1933 PubChem Substance 46508414 PDB 760 BE0002180 Cholinesterase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cholinesterase Lipid transport and metabolism An acylcholine + H(2)O = choline + a carboxylate BCHE 3q26.1-q26.2 Cytoplasmic None 7.47 68419.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:983 GenAtlas BCHE GeneCards BCHE GenBank Gene Database M32391 GenBank Protein Database 1311630 UniProtKB P06276 UniProt Accession CHLE_HUMAN Acylcholine acylhydrolase Butyrylcholine esterase Choline esterase II Cholinesterase precursor EC 3.1.1.8 Pseudocholinesterase >Cholinesterase MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIP YAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDC LYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPG SHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEI LLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVY GAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDV VGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMT KLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCV GL >1809 bp ATGCATAGCAAAGTCACAATCATATGCATCAGATTTCTCTTTTGGTTTCTTTTGCTCTGC ATGCTTATTGGGAAGTCACATACTGAAGATGACATCATAATTGCAACAAAGAATGGAAAA GTCAGAGGGATGAACTTGACAGTTTTTGGTGGCACGGTAACAGCCTTTCTTGGAATTCCC TATGCACAGCCACCTCTTGGTAGACTTCGATTCAAAAAGCCACAGTCTCTGACCAAGTGG TCTGATATTTGGAATGCCACAAAATATGCAAATTCTTGCTGTCAGAACATAGATCAAAGT TTTCCAGGCTTCCATGGATCAGAGATGTGGAACCCAAACACTGACCTCAGTGAAGACTGT TTATATCTAAATGTATGGATTCCAGCACCTAAACCAAAAAATGCCACTGTATTGATATGG ATTTATGGTGGTGGTTTTCAAACTGGAACATCATCTTTACATGTTTATGATGGCAAGTTT CTGGCTCGGGTTGAAAGAGTTATTGTAGTGTCAATGAACTATAGGGTGGGTGCCCTAGGA TTCTTAGCTTTGCCAGGAAATCCTGAGGCTCCAGGGAACATGGGTTTATTTGATCAACAG TTGGCTCTTCAGTGGGTTCAAAAAAATATAGCAGCCTTTGGTGGAAATCCTAAAAGTGTA ACTCTCTTTGGAGAAAGTGCAGGAGCAGCTTCAGTTAGCCTGCATTTGCTTTCTCCTGGA AGCCATTCATTGTTCACCAGAGCCATTCTGCAAAGTGGATCCTTTAATGCTCCTTGGGCG GTAACATCTCTTTATGAAGCTAGGAACAGAACGTTGAACTTAGCTAAATTGACTGGTTGC TCTAGAGAGAATGAGACTGAAATAATCAAGTGTCTTAGAAATAAAGATCCCCAAGAAATT CTTCTGAATGAAGCATTTGTTGTCCCCTATGGGACTCCTTTGTCAGTAAACTTTGGTCCG ACCGTGGATGGTGATTTTCTCACTGACATGCCAGACATATTACTTGAACTTGGACAATTT AAAAAAACCCAGATTTTGGTGGGTGTTAATAAAGATGAAGGGACAGCTTTTTTAGTCTAT GGTGCTCCTGGCTTCAGCAAAGATAACAATAGTATCATAACTAGAAAAGAATTTCAGGAA GGTTTAAAAATATTTTTTCCAGGAGTGAGTGAGTTTGGAAAGGAATCCATCCTTTTTCAT TACACAGACTGGGTAGATGATCAGAGACCTGAAAACTACCGTGAGGCCTTGGGTGATGTT GTTGGGGATTATAATTTCATATGCCCTGCCTTGGAGTTCACCAAGAAGTTCTCAGAATGG GGAAATAATGCCTTTTTCTACTATTTTGAACACCGATCCTCCAAACTTCCGTGGCCAGAA TGGATGGGAGTGATGCATGGCTATGAAATTGAATTTGTCTTTGGTTTACCTCTGGAAAGA AGAGATAATTACACAAAAGCCGAGGAAATTTTGAGTAGATCCATAGTGAAACGTTGGGCA AATTTTGCAAAATATGGGAATCCAAATGAGACTCAGAACAATAGCACAAGCTGGCCTGTC TTCAAAAGCACTGAACAAAAATATCTAACCTTGAATACAGAGTCAACAAGAATAATGACG AAACTACGTGCTCAACAATGTCGATTCTGGACATCATTTTTTCCAAAAGTCTTGGAAATG ACAGGAAATATTGATGAAGCAGAATGGGAGTGGAAAGCAGGATTCCATCGCTGGAACAAT TACATGATGGACTGGAAAAATCAATTTAACGATTACACTAGCAAGAAAGAAAGTTGTGTG GGTCTCTAA PF00135 COesterase PF08674 AChE_tetra function catalytic activity function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Benzene and Substituted Derivatives Polyamines Secondary Amines aminoquinoline aminopyridine benzene pyridine polyamine secondary amine amine organonitrogen compound logP 7.38 ALOGPS logS -5.9 ALOGPS Water Solubility 5.97e-04 g/l ALOGPS logP 6.72 ChemAxon IUPAC Name N-{8-[(1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}quinolin-4-amine ChemAxon Traditional IUPAC Name N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinolin-4-amine ChemAxon Molecular Weight 452.6336 ChemAxon Monoisotopic Weight 452.293997172 ChemAxon SMILES C(CCCCNC1=C2CCCCC2=NC2=CC=CC=C12)CCCNC1=CC=NC2=CC=CC=C12 ChemAxon Molecular Formula C30H36N4 ChemAxon InChI InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34) ChemAxon InChIKey InChIKey=UNVOAAWEEGAXTN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 49.84 ChemAxon Refractivity 143.35 ChemAxon Polarizability 54.49 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 8.97 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 656986 PubChem Substance 46507704 PDB A8B BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Chlorobenzenes Primary Aromatic Amines Aryl Chlorides Polyamines Organochlorides aminoquinoline aminopyridine chlorobenzene primary aromatic amine benzene pyridine aryl halide aryl chloride polyamine organochloride organohalogen amine primary amine organonitrogen compound logP 5.02 ALOGPS logS -5.3 ALOGPS Water Solubility 1.63e-03 g/l ALOGPS logP 4.11 ChemAxon IUPAC Name (1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine ChemAxon Traditional IUPAC Name (1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine ChemAxon Molecular Weight 298.81 ChemAxon Monoisotopic Weight 298.123676325 ChemAxon SMILES [H][C@]12CC3=C(C(N)=C4C=CC(Cl)=CC4=N3)[C@]([H])(CC(CC)=C1)C2 ChemAxon Molecular Formula C18H19ClN2 ChemAxon InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1 ChemAxon InChIKey InChIKey=QTPHSDHUHXUYFE-NWDGAFQWSA-N ChemAxon Polar Surface Area (PSA) 38.91 ChemAxon Refractivity 88.44 ChemAxon Polarizability 33.11 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.07 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288588 PubChem Substance 46507888 ChemSpider 4450720 PDB HUX BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Iodobenzenes Aryl Iodides Secondary Amines Polyamines Organoiodides aminoquinoline aminopyridine iodobenzene benzene aryl iodide aryl halide pyridine secondary amine polyamine organoiodide organohalogen amine organonitrogen compound logP 5.91 ALOGPS logS -5.8 ALOGPS Water Solubility 5.87e-04 g/l ALOGPS logP 5.58 ChemAxon IUPAC Name N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine ChemAxon Traditional IUPAC Name N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine ChemAxon Molecular Weight 414.2827 ChemAxon Monoisotopic Weight 414.059292038 ChemAxon SMILES IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1 ChemAxon Molecular Formula C20H19IN2 ChemAxon InChI InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23) ChemAxon InChIKey InChIKey=ZUCWQTWGZGIYPV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 24.92 ChemAxon Refractivity 105.21 ChemAxon Polarizability 39.44 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.87 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 448167 PubChem Substance 99444411 ChemSpider 395055 PDB I40 BE0002180 Cholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cholinesterase Lipid transport and metabolism An acylcholine + H(2)O = choline + a carboxylate BCHE 3q26.1-q26.2 Cytoplasmic None 7.47 68419.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:983 GenAtlas BCHE GeneCards BCHE GenBank Gene Database M32391 GenBank Protein Database 1311630 UniProtKB P06276 UniProt Accession CHLE_HUMAN Acylcholine acylhydrolase Butyrylcholine esterase Choline esterase II Cholinesterase precursor EC 3.1.1.8 Pseudocholinesterase >Cholinesterase MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIP YAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDC LYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPG SHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEI LLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVY GAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDV VGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMT KLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCV GL >1809 bp ATGCATAGCAAAGTCACAATCATATGCATCAGATTTCTCTTTTGGTTTCTTTTGCTCTGC ATGCTTATTGGGAAGTCACATACTGAAGATGACATCATAATTGCAACAAAGAATGGAAAA GTCAGAGGGATGAACTTGACAGTTTTTGGTGGCACGGTAACAGCCTTTCTTGGAATTCCC TATGCACAGCCACCTCTTGGTAGACTTCGATTCAAAAAGCCACAGTCTCTGACCAAGTGG TCTGATATTTGGAATGCCACAAAATATGCAAATTCTTGCTGTCAGAACATAGATCAAAGT TTTCCAGGCTTCCATGGATCAGAGATGTGGAACCCAAACACTGACCTCAGTGAAGACTGT TTATATCTAAATGTATGGATTCCAGCACCTAAACCAAAAAATGCCACTGTATTGATATGG ATTTATGGTGGTGGTTTTCAAACTGGAACATCATCTTTACATGTTTATGATGGCAAGTTT CTGGCTCGGGTTGAAAGAGTTATTGTAGTGTCAATGAACTATAGGGTGGGTGCCCTAGGA TTCTTAGCTTTGCCAGGAAATCCTGAGGCTCCAGGGAACATGGGTTTATTTGATCAACAG TTGGCTCTTCAGTGGGTTCAAAAAAATATAGCAGCCTTTGGTGGAAATCCTAAAAGTGTA ACTCTCTTTGGAGAAAGTGCAGGAGCAGCTTCAGTTAGCCTGCATTTGCTTTCTCCTGGA AGCCATTCATTGTTCACCAGAGCCATTCTGCAAAGTGGATCCTTTAATGCTCCTTGGGCG GTAACATCTCTTTATGAAGCTAGGAACAGAACGTTGAACTTAGCTAAATTGACTGGTTGC TCTAGAGAGAATGAGACTGAAATAATCAAGTGTCTTAGAAATAAAGATCCCCAAGAAATT CTTCTGAATGAAGCATTTGTTGTCCCCTATGGGACTCCTTTGTCAGTAAACTTTGGTCCG ACCGTGGATGGTGATTTTCTCACTGACATGCCAGACATATTACTTGAACTTGGACAATTT AAAAAAACCCAGATTTTGGTGGGTGTTAATAAAGATGAAGGGACAGCTTTTTTAGTCTAT GGTGCTCCTGGCTTCAGCAAAGATAACAATAGTATCATAACTAGAAAAGAATTTCAGGAA GGTTTAAAAATATTTTTTCCAGGAGTGAGTGAGTTTGGAAAGGAATCCATCCTTTTTCAT TACACAGACTGGGTAGATGATCAGAGACCTGAAAACTACCGTGAGGCCTTGGGTGATGTT GTTGGGGATTATAATTTCATATGCCCTGCCTTGGAGTTCACCAAGAAGTTCTCAGAATGG GGAAATAATGCCTTTTTCTACTATTTTGAACACCGATCCTCCAAACTTCCGTGGCCAGAA TGGATGGGAGTGATGCATGGCTATGAAATTGAATTTGTCTTTGGTTTACCTCTGGAAAGA AGAGATAATTACACAAAAGCCGAGGAAATTTTGAGTAGATCCATAGTGAAACGTTGGGCA AATTTTGCAAAATATGGGAATCCAAATGAGACTCAGAACAATAGCACAAGCTGGCCTGTC TTCAAAAGCACTGAACAAAAATATCTAACCTTGAATACAGAGTCAACAAGAATAATGACG AAACTACGTGCTCAACAATGTCGATTCTGGACATCATTTTTTCCAAAAGTCTTGGAAATG ACAGGAAATATTGATGAAGCAGAATGGGAGTGGAAAGCAGGATTCCATCGCTGGAACAAT TACATGATGGACTGGAAAAATCAATTTAACGATTACACTAGCAAGAAAGAAAGTTGTGTG GGTCTCTAA PF00135 COesterase PF08674 AChE_tetra function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Pyridinium Derivatives Benzene and Substituted Derivatives Polyamines Secondary Amines aminoquinoline aminopyridine pyridinium benzene pyridine polyamine secondary amine amine organonitrogen compound logP 1.14 ALOGPS logS -8.3 ALOGPS Water Solubility 1.95e-06 g/l ALOGPS logP 4.49 ChemAxon IUPAC Name 9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Traditional IUPAC Name 9-[(8-aminiooctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Molecular Weight 327.5068 ChemAxon Monoisotopic Weight 327.267448071 ChemAxon SMILES [NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12 ChemAxon Molecular Formula C21H33N3 ChemAxon InChI InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2 ChemAxon InChIKey InChIKey=LFBAUYQQFKFFCF-UHFFFAOYSA-P ChemAxon Polar Surface Area (PSA) 53.81 ChemAxon Refractivity 116.15 ChemAxon Polarizability 41.7 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 10.23 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5287586 PubChem Substance 46506316 ChemSpider 4449919 PDB A8N BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Hydroxyquinolines Aminoquinolines and Derivatives Anisoles Nitrogen Mustard Compounds Chlorobenzenes Aminopyridines and Derivatives Alkyl Aryl Ethers Aryl Chlorides Polyamines Alkyl Chlorides Organochlorides hydroxyquinoline aminoquinoline anisole phenol ether nitrogen mustard alkyl aryl ether chlorobenzene aminopyridine benzene aryl halide aryl chloride pyridine tertiary amine polyamine ether organochloride organohalogen amine alkyl halide alkyl chloride organonitrogen compound logP 5.72 ALOGPS logS -6.3 ALOGPS Water Solubility 2.46e-04 g/l ALOGPS logP 5.92 ChemAxon IUPAC Name [(4S)-4-{[(9E)-6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine ChemAxon Traditional IUPAC Name [(4S)-4-{[(9E)-6-chloro-2-methoxy-10H-acridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine ChemAxon Molecular Weight 468.847 ChemAxon Monoisotopic Weight 467.129795654 ChemAxon SMILES ClCCN(CCCl)CCC[C@H](C)\N=C1/C2=CC=C(Cl)C=C2NC2=CC=C(OC)C=C12 ChemAxon Molecular Formula C23H28Cl3N3O ChemAxon InChI InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1 ChemAxon InChIKey InChIKey=UKOBAUFLOGFCMV-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 36.86 ChemAxon Refractivity 127.92 ChemAxon Polarizability 50.99 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.52 ChemAxon pKa (strongest basic) 9.25 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 21158865 PubChem Substance 46507946 PDB QUM BE0001551 Trypanothione reductase Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Trypanothione reductase Energy production and conversion Trypanothione is the parasite analog of glutathione; this enzyme is the equivalent of glutathione reductase TPR Cytoplasm None 6.68 53868.0 Trypanosoma cruzi GenBank Gene Database M38051 GenBank Protein Database 162317 UniProtKB P28593 UniProt Accession TYTR_TRYCR EC 1.8.1.12 N(1),N(8)- bis(glutathionyl)spermidine reductase TR >Trypanothione reductase MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVP KKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEG LEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSN EAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELT KQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNA GVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHT RVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHS DGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVK GEKMEKPSEASL >1479 bp ATGATGTCAAAAATTTTTGATTTGGTTGTCATTGGCGCCGGCTCGGGCGGACTGGAGGCT GCTTGGAACGCGGCGACACTCTACAAGAAGCGGGTTGCGGTGATTGATGTTCAGATGGTT CACGGGCCCCCGTTTTTTTCTGCTCTAGGCGGCACGTGTGTCAATGTTGGCTGCGTTCCG AAGAAATTGATGGTTACAGGGGCCCAATACATGGAACACCTGCGCGAGTCCGCTGGGTTC GGGTGGGAGTTTGATCGCACCACTCTCAGGGCGGAATGGAAGAAACTTATTGCTGTCAAG GACGAGGCGGTGCTGAATATCAACAAGAGTTATGAGGAGATGTTTCGGGACACGGAGGGT CTGGAGTTTTTTCTGGGCTGGGGATCACTGGAGTCAAAGAATGTCGTCAATGTTCGCGAG AGTGCCGACCCGGCCAGCGCAGTGAAGGAGCGCCTGGAGACGGAGAACATTCTACTTGCC AGTGGTTCGTGGCCGCACATGCCAAACATCCCTGGTATTGAGCATTGCATCAGCAGCAAT GAGGCATTTTACCTGCCGGAGCCACCGCGTCGTGTCCTCACTGTCGGCGGAGGTTTCATT TCCGTGGAGTTCGCCGGCATTTTTAACGCCTACAAGCCGAAAGACGGACAAGTGACGTTG TGCTACCGCGGTGAAATGATCCTTCGTGGCTTTGACCACACTCTCCGTGAGGAACTCACA AAGCAGCTCACCGCCAACGGCATTCAAATCCTTACAAAGGAAAATCCGGCCAAGGTGGAG TTGAACGCGGATGGCAGCAAAAGTGTTACTTTCGAGAGCGGCAAAAAGATGGACTTTGAT CTTGTCATGATGGCGATTGGCCGTTCTCCCCGAACAAAGGATTTACAGCTGCAAAACGCC GGCGTCATGATCAAGAACGGTGGTGTGCAGGTGGACGAGTACTCGCGCACGAATGTTTCC AACATTTACGCCATCGGTGACGTCACAAATCGTGTCATGTTGACACCCGTTGCCATAAAT GAAGCCGCTGCCCTTGTGGATACCGTCTTTGGTACCAATCCGCGAAAGACGGACCACACC CGTGTGGCGAGTGCCGTCTTCTCTATTCCTCCAATTGGTACCTGCGGTCTCATTGAAGAG GTTGCATCCAAGCGCTACGAGGTGGTGGCGGTATACCTTTCCAGCTTTACCCCGCTCATG CACAACATCAGCGGATCAAAGTATAAGACTTTTGTTGCAAAGATAATTACCAACCACTCC GATGGCACTGTGCTTGGTGTACATCTTCTTGGGGACAATGCCCCAGAAATCATCCAAGGT GTTGGTATCTGTCTCAAGTTAAATGCCAAAATATCCGACTTCTACAACACTATTGGTGTG CATCCCACAAGTGCGGAGGAGCTGTGCTCCATGCGCACTCCTTCTTACTACTATGTTAAA GGTGAGAAGATGGAAAAGCCTTCAGAGGCATCTCTGTAA PF00070 Pyr_redox PF07992 Pyr_redox_2 PF02852 Pyr_redox_dim component intracellular component cytoplasm component cell function catalytic activity function disulfide oxidoreductase activity function nucleotide binding function oxidoreductase activity function purine nucleotide binding function adenyl nucleotide binding function binding function FAD binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Quinoline Carboxamides Aminoquinolines and Derivatives Benzamides Benzoyl Derivatives Aminopyridines and Derivatives Bromobenzenes Primary Aromatic Amines Pyridinium Derivatives Aryl Bromides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organobromides aminoquinoline benzamide benzoyl aminopyridine bromobenzene benzene aryl halide primary aromatic amine aryl bromide pyridine pyridinium secondary carboxylic acid amide carboxamide group polyamine carboxylic acid derivative enolate carboxylic acid organobromide amine primary amine organohalogen organonitrogen compound logP -1.1 ALOGPS logS -7.1 ALOGPS Water Solubility 3.82e-05 g/l ALOGPS logP 2.54 ChemAxon IUPAC Name 9-amino-4-bromo-5-{[2-(dimethylazaniumyl)ethyl]carbamoyl}acridin-10-ium ChemAxon Traditional IUPAC Name 9-amino-4-bromo-5-{[2-(dimethylaminio)ethyl]carbamoyl}acridin-10-ium ChemAxon Molecular Weight 389.29 ChemAxon Monoisotopic Weight 388.089873961 ChemAxon SMILES C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3 ChemAxon Molecular Formula C18H21BrN4O ChemAxon InChI InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2 ChemAxon InChIKey InChIKey=NROQPXQSDDINMC-UHFFFAOYSA-P ChemAxon Polar Surface Area (PSA) 73.7 ChemAxon Refractivity 113.15 ChemAxon Polarizability 38.74 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 14.71 ChemAxon pKa (strongest basic) 8.52 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447088 PubChem Substance 46505955 ChemSpider 394279 PDB DAX "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Quinoline Carboxamides Beta Amino Acids and Derivatives Benzyl Cyanides Secondary Carboxylic Acid Amides Tertiary Amines Nitriles Carboxylic Acids Enolates Polyamines Alcohols and Polyols beta amino acid or derivative benzyl-cyanide benzene secondary carboxylic acid amide tertiary amine carboxamide group carbonitrile enolate polyamine carboxylic acid derivative nitrile carboxylic acid amine alcohol organonitrogen compound logP 1.7 ALOGPS logS -3.8 ALOGPS Water Solubility 5.14e-02 g/l ALOGPS logP 1.92 ChemAxon IUPAC Name 3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid ChemAxon Traditional IUPAC Name 3-[(9-cyano-10-methylacridin-9-yl)formamido]propanoic acid ChemAxon Molecular Weight 335.3566 ChemAxon Monoisotopic Weight 335.126991425 ChemAxon SMILES CN1C2=CC=CC=C2C(C#N)(C(=O)NCCC(O)=O)C2=C1C=CC=C2 ChemAxon Molecular Formula C19H17N3O3 ChemAxon InChI InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24) ChemAxon InChIKey InChIKey=FRBAOMHMZCGBOJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 93.43 ChemAxon Refractivity 91.94 ChemAxon Polarizability 34.36 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.97 ChemAxon pKa (strongest basic) -1.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446965 PubChem Substance 99443912 ChemSpider 394184 PDB BC1 BE0002815 Ig gamma-1 chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig gamma-1 chain C region IGHG1 14q32.33 None 8.31 36106.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5525 GenAtlas IGHG1 UniProtKB P01857 UniProt Accession IGHG1_HUMAN >Ig gamma-1 chain C region ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW QQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Quinolones and Derivatives Aminoquinolines and Derivatives Pyridinones Aminopyridines and Derivatives Benzene and Substituted Derivatives Polyamines Dialkylamines quinolone aminoquinoline aminopyridine pyridinone benzene pyridine secondary amine secondary aliphatic amine polyamine amine organonitrogen compound logP 6.89 ALOGPS logS -5.8 ALOGPS Water Solubility 7.51e-04 g/l ALOGPS logP 5.88 ChemAxon IUPAC Name (5R)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one ChemAxon Traditional IUPAC Name (5R)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydro-1H-quinolin-2-one ChemAxon Molecular Weight 500.718 ChemAxon Monoisotopic Weight 500.35151205 ChemAxon SMILES O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12 ChemAxon Molecular Formula C32H44N4O ChemAxon InChI InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1 ChemAxon InChIKey InChIKey=ROTFGKJJMRTWBD-HHHXNRCGSA-N ChemAxon Polar Surface Area (PSA) 66.05 ChemAxon Refractivity 155.8 ChemAxon Polarizability 61.12 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.33 ChemAxon pKa (strongest basic) 9.94 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5326966 PubChem Substance 46505238 PDB A1E BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Quinolones and Derivatives Aminoquinolines and Derivatives Pyridinones Aminopyridines and Derivatives Benzene and Substituted Derivatives Polyamines Dialkylamines quinolone aminoquinoline aminopyridine pyridinone benzene pyridine secondary amine secondary aliphatic amine polyamine amine organonitrogen compound logP 6.89 ALOGPS logS -5.8 ALOGPS Water Solubility 7.51e-04 g/l ALOGPS logP 5.88 ChemAxon IUPAC Name (5S)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one ChemAxon Traditional IUPAC Name (5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydro-1H-quinolin-2-one ChemAxon Molecular Weight 500.718 ChemAxon Monoisotopic Weight 500.35151205 ChemAxon SMILES O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12 ChemAxon Molecular Formula C32H44N4O ChemAxon InChI InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1 ChemAxon InChIKey InChIKey=ROTFGKJJMRTWBD-MHZLTWQESA-N ChemAxon Polar Surface Area (PSA) 66.05 ChemAxon Refractivity 155.8 ChemAxon Polarizability 60.16 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.33 ChemAxon pKa (strongest basic) 9.94 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5326967 PubChem Substance 46504905 PDB A2E BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Alkatetraenes Polyamines alkatetraene acyclic olefin polyamine olefin hydrocarbon logP 7.18 ALOGPS logS -5 ALOGPS Water Solubility 2.97e-03 g/l ALOGPS logP 7.1 ChemAxon IUPAC Name (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene ChemAxon Traditional IUPAC Name geran-8-yl geran ChemAxon Molecular Weight 274.484 ChemAxon Monoisotopic Weight 274.266051088 ChemAxon SMILES C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C ChemAxon Molecular Formula C20H34 ChemAxon InChI InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+ ChemAxon InChIKey InChIKey=HSOYJGBJQAKCNA-CAIKYXSQSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 97.01 ChemAxon Polarizability 37.3 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 446073 PubChem Substance 46508517 PDB GER BE0004511 Rab GDP dissociation inhibitor alpha Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Rab GDP dissociation inhibitor alpha GDI1 Human UniProtKB P31150 UniProt Accession GDIA_HUMAN "1
" experimental This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Fatty Alcohols Polyamines Primary Alcohols fatty alcohol primary alcohol polyamine alcohol ARC logP 8.18 ALOGPS logS -7.1 ALOGPS Water Solubility 2.31e-05 g/l ALOGPS logP 7.29 ChemAxon IUPAC Name (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol ChemAxon Traditional IUPAC Name ARC ChemAxon Molecular Weight 298.5469 ChemAxon Monoisotopic Weight 298.323565966 ChemAxon SMILES CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO ChemAxon Molecular Formula C20H42O ChemAxon InChI InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1 ChemAxon InChIKey InChIKey=AJAKLDUGVSKVDG-UFYCRDLUSA-N ChemAxon Polar Surface Area (PSA) 20.23 ChemAxon Refractivity 95.54 ChemAxon Polarizability 41.01 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.11 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 444637 PubChem Substance 46504960 ChemSpider 92535 PDB ARC "1
" experimental This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Organophosphate Esters Organic Phosphoric Acids Polyamines Ethers phosphoric acid ester organic phosphate polyamine ether logP 9.73 ALOGPS logS -7.2 ALOGPS Water Solubility 5.11e-05 g/l ALOGPS logP 14.94 ChemAxon IUPAC Name [(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphonic acid ChemAxon Traditional IUPAC Name (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxyphosphonic acid ChemAxon Molecular Weight 733.1369 ChemAxon Monoisotopic Weight 732.639677092 ChemAxon SMILES CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](COP(O)(O)=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ChemAxon Molecular Formula C43H89O6P ChemAxon InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38+,39+,40-,41-,42+,43-/m0/s1 ChemAxon InChIKey InChIKey=UKQGAMWGTOTQPC-NARORWSISA-N ChemAxon Polar Surface Area (PSA) 85.22 ChemAxon Refractivity 215.45 ChemAxon Polarizability 94.11 ChemAxon Rotatable Bond Count 36 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.25 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936662 PubChem Substance 46509103 PDB L1P "1
" experimental This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Organophosphate Esters Organic Phosphoric Acids Secondary Alcohols Polyamines Ethers phosphoric acid ester organic phosphate secondary alcohol ether polyamine alcohol logP 7.77 ALOGPS logS -6.5 ALOGPS Water Solubility 2.79e-04 g/l ALOGPS logP 13.87 ChemAxon IUPAC Name (3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane ChemAxon Traditional IUPAC Name (3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane ChemAxon Molecular Weight 885.1795 ChemAxon Monoisotopic Weight 884.627136874 ChemAxon SMILES CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@]([O-])(=O)OC[C@@H](O)CO[P@](O)([O-])=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ChemAxon Molecular Formula C46H94O11P2 ChemAxon InChI InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1 ChemAxon InChIKey InChIKey=TZXJQSKPTCRGCA-UBSVREFJSA-L ChemAxon Polar Surface Area (PSA) 166.87 ChemAxon Refractivity 240.82 ChemAxon Polarizability 106.6 ChemAxon Rotatable Bond Count 42 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.35 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936336 PubChem Substance 46506621 ChemSpider 21239469 PDB L3P "1
" experimental This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Primary Alcohols Polyamines Ethers ether polyamine primary alcohol alcohol logP 10.1 ALOGPS logS -8 ALOGPS Water Solubility 6.11e-06 g/l ALOGPS logP 15.06 ChemAxon IUPAC Name (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol ChemAxon Traditional IUPAC Name (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol ChemAxon Molecular Weight 653.157 ChemAxon Monoisotopic Weight 652.673346682 ChemAxon SMILES CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ChemAxon Molecular Formula C43H88O3 ChemAxon InChI InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38+,39-,40-,41+,42+,43-/m0/s1 ChemAxon InChIKey InChIKey=ISDBCJSGCHUHFI-FOLKXJRZSA-N ChemAxon Polar Surface Area (PSA) 38.69 ChemAxon Refractivity 204.58 ChemAxon Polarizability 88.78 ChemAxon Rotatable Bond Count 34 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.6 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936742 PubChem Substance 46508999 PDB L2P "1
" experimental This compound belongs to the acyclic monoterpenes. These are monoterpenes that do not contain a cycle. Acyclic Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes Enals Enolates Polyamines Alpha-hydrogen Aldehydes enal alpha,beta-unsaturated aldehyde enolate alpha-hydrogen aldehyde polyamine aldehyde logP 3.1 ALOGPS logS -4.2 ALOGPS Water Solubility 1.66e-02 g/l ALOGPS logP 1.11 ChemAxon IUPAC Name (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde ChemAxon Traditional IUPAC Name (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde ChemAxon Molecular Weight 264.3169 ChemAxon Monoisotopic Weight 264.136159128 ChemAxon SMILES O=CCCC\C=C(/CC\C=C(/CCC=O)C=O)C=O ChemAxon Molecular Formula C15H20O4 ChemAxon InChI InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+ ChemAxon InChIKey InChIKey=WRPMDTWVLJJHMV-KHOBFWCSSA-N ChemAxon Polar Surface Area (PSA) 68.28 ChemAxon Refractivity 75.48 ChemAxon Polarizability 28.51 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 14.25 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937035 PubChem Substance 99443383 PDB 220 BE0003751 Lysozyme C Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lysozyme C LYZ Human UniProtKB P61626 UniProt Accession LYSC_HUMAN "1
" experimental This compound belongs to the acyclic monoterpenes. These are monoterpenes that do not contain a cycle. Acyclic Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes Organic Phosphoric Acids Organothiophosphorus Compounds Polyamines organic phosphate organothiophosphorus compound polyamine logP 1.59 ALOGPS logS -2.4 ALOGPS Water Solubility 1.40e+00 g/l ALOGPS logP 2.45 ChemAxon IUPAC Name [({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon Traditional IUPAC Name {[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl(hydroxy)phosphoryl}oxyphosphonic acid ChemAxon Molecular Weight 330.275 ChemAxon Monoisotopic Weight 330.045582086 ChemAxon SMILES CC(C)=CCC\C(C)=C/CS[P@@](O)(=O)OP(O)(=O)O ChemAxon Molecular Formula C10H20O6P2S ChemAxon InChI InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7- ChemAxon InChIKey InChIKey=AKIXWSDUEPPMKM-YFHOEESVSA-N ChemAxon Polar Surface Area (PSA) 104.06 ChemAxon Refractivity 79.43 ChemAxon Polarizability 30.34 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.03 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937016 PubChem Substance 46507778 PDB GST BE0004037 Prenyltransferase Streptomyces sp. (strain CL190) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prenyltransferase Involved in transferase activity None 4.64 33744.0 Streptomyces sp. (strain CL190) GenBank Gene Database AB187169 GenBank Protein Database 67968193 UniProtKB Q4R2T2 UniProt Accession Q4R2T2_STRC1 >Prenyltransferase MSEAADVERVYAAMEEAAGLLGVACARDKIYPLLSTFQDTLVEGGSVVVFSMASGRHSTE LDFSISVPTSHGDPYATVVEKGLFPATGHPVDDLLADTQKHLPVSMFAIDGEVTGGFKKT YAFFPTDNMPGVAELSAIPSMPPAVAENAELFARYGLDKVQMTSMDYKKRQVNLYFSELS AQTLEAESVLALVRELGLHVPNELGLKFCKRSFSVYPTLNWETGKIDRLCFAVISNDPTL VPSSDEGDIEKFHNYATKAPYAYVGEKRTLVYGLTLSPKEEYYKLGAYYHITDVQRGLLK AFDSLED "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives N-substituted Imidazoles Primary Aromatic Amines Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Ethers Carboxylic Acids Enolates Polyamines Aldehydes purine ribonucleoside diphosphate glyco amino acid beta amino acid or derivative organic pyrophosphate purine imidazopyrimidine aminopyrimidine phosphoric acid ester primary aromatic amine organic phosphate pyrimidine n-substituted imidazole carboxylic-thioester azole oxolane imidazole tetrahydrofuran secondary alcohol carboxamide group secondary carboxylic acid amide thiocarboxylic acid ester polyamine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP 1.84 ALOGPS logS -2.4 ALOGPS Water Solubility 3.64e+00 g/l ALOGPS IUPAC Name {4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl}(hydroxy)nitroso ChemAxon Traditional IUPAC Name 4-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl(hydroxy)nitroso ChemAxon Molecular Weight 883.629 ChemAxon Monoisotopic Weight 883.149976428 ChemAxon SMILES CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N](O)=O ChemAxon Molecular Formula C25H42N8O19P3S ChemAxon InChI InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1 ChemAxon InChIKey InChIKey=LXDJZADOCCLHJS-NEQUNHHKSA-N ChemAxon Polar Surface Area (PSA) 420.14 ChemAxon Refractivity 187.81 ChemAxon Polarizability 78.16 ChemAxon Rotatable Bond Count 24 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 0.82 ChemAxon pKa (strongest basic) 4.96 ChemAxon Physiological Charge -5 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Substance 46505726 PDB NBC BE0001921 Glutaryl-CoA dehydrogenase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutaryl-CoA dehydrogenase, mitochondrial Lipid transport and metabolism Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer flavoprotein as its electron acceptor. The short isoform is inactive GCDH 19p13.2 Mitochondrion; mitochondrial matrix None 8.15 48128.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4189 GenAtlas GCDH GeneCards GCDH GenBank Gene Database U69141 GenBank Protein Database 1549327 UniProtKB Q92947 UniProt Accession GCDH_HUMAN EC 1.3.99.7 GCD Glutaryl-CoA dehydrogenase, mitochondrial precursor >Glutaryl-CoA dehydrogenase, mitochondrial precursor MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQL TTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSS VAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLT EPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEK GMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWG VLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQD KAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIH ALILGRAITGIQAFTASK >1317 bp ATGGCCCTGAGAGGCGTCTCCGTGCGGCTGCTGAGCCGCGGACCCGGCCTGCACGTCCTT CGCACGTGGGTCTCGTCGGCGGCGCAGACCGAGAAAGGCGGGAGAACACAGAGCCAACTG GCTAAGTCCTCGCGTCCCGAGTTTGACTGGCAGGACCCGCTGGTGCTGGAGGAGCAGCTG ACCACAGATGAGATCCTCATCAGGGACACCTTCCGCACCTACTGCCAGGAGAGACTCATG CCTCGCATCCTGTTGGCCAATCGCAACGAAGTTTTTCATCGGGAGATCATTTCGGAGATG GGGGAGTTGGGTGTGCTGGGCCCCACCATCAAAGGATATGGCTGTGCTGGGGTTTCGTCT GTGGCCTATGGGCTCCTGGCCCGAGAGCTGGAGCGGGTGGACAGTGGCTACAGGTCGGCG ATGAGTGTCCAGTCCTCCCTCGTCATGCACCCTATCTATGCCTATGGCAGCGAGGAACAG CGGCAGAAGTACCTGCCCCAGCTGGCCAAGGGGGAGCTCCTGGGCTGCTTCGGGCTCACA GAGCCCAACAGCGGAAGTGACCCCAGCAGCATGGAGACCAGAGCCCACTACAACTCATCC AACAAGAGCTACACCCTCAATGGGACCAAGACCTGGATCACGAACTCGCCTATGGCCGAT CTGTTTGTAGTGTGGGCTCGGTGTGAAGATGGCTGCATTCGGGGCTTCCTGCTGGAGAAG GGGATGCGGGGTCTCTCGGCCCCCAGGATCCAGGGCAAGTTCTCGCTGCGGGCCTCAGCC ACAGGCATGATCATCATGGACGGTGTGGAGGTGCCAGAGGAGAATGTGCTCCCTGGTGCA TCCAGCCTGGGGGGTCCCTTCGGCTGCCTGAACAACGCCCGGTACGGCATCGCGTGGGGC GTGCTTGGAGCTTCGGAGTTCTGCTTGCACACAGCCCGGCAGTACGCCCTCGACAGGATG CAGTTTGGTGTCCCACTGGCCAGGAACCAGCTGATTCAGAAGAAGCTGGCAGACATGCTC ACTGAGATTACCCTGGGCCTTCACGCCTGCCTGCAGCTCGGCCGCTTGAAGGACCAGGAC AAGGCTGCCCCCGAGATGGTTTCTCTGCTGAAGAGGAATAACTGTGGGAAAGCCCTGGAC ATCGCCCGCCAGGCCCGAGACATGCTGGGGGGGAATGGGATTTCTGACGAGTATCACGTG ATCCGGCACGCCATGAACCTGGAGGCCGTGAACACCTACGAAGGTACACATGACATTCAC GCCCTGATCCTTGGGAGAGCTATCACGGGAATCCAGGCGTTCACGGCCAGCAAGTGA PF00441 Acyl-CoA_dh_1 PF02770 Acyl-CoA_dh_M PF02771 Acyl-CoA_dh_N function catalytic activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors function acyl-CoA dehydrogenase activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Organic Pyrophosphates Purines and Purine Derivatives Cholines Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Secondary Alcohols Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Ethers Polyamines Aldehydes purine ribonucleoside diphosphate glyco amino acid beta amino acid or derivative organic pyrophosphate purine imidazopyrimidine choline aminopyrimidine primary aromatic amine n-substituted imidazole organic phosphate phosphoric acid ester pyrimidine tetrahydrofuran carboxylic-thioester imidazole azole oxolane secondary carboxylic acid amide thiocarboxylic acid ester secondary alcohol carboxamide group carboxylic acid derivative thiocarboxylic acid derivative polyamine carboxylic acid ether enolate amine primary amine alcohol organonitrogen compound aldehyde logP -1.5 ALOGPS logS -2.4 ALOGPS Water Solubility 3.51e+00 g/l ALOGPS logP -10 ChemAxon IUPAC Name [(2R)-4-[(2-{3-[(2R)-4-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium ChemAxon Traditional IUPAC Name [(2R)-4-[(2-{3-[(2R)-4-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium ChemAxon Molecular Weight 910.718 ChemAxon Monoisotopic Weight 910.20983703 ChemAxon SMILES CC(C)(CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C ChemAxon Molecular Formula C28H49N8O18P3S ChemAxon InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21-,22+,23+,27-/m1/s1 ChemAxon InChIKey InChIKey=BBRISSLDTUHWKG-NBWGOZPRSA-N ChemAxon Polar Surface Area (PSA) 386.69 ChemAxon Refractivity 211.09 ChemAxon Polarizability 83.96 ChemAxon Rotatable Bond Count 24 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936413 PubChem Substance 46508772 PDB CCQ BE0001666 Crotonobetainyl-CoA:carnitine CoA-transferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Crotonobetainyl-CoA:carnitine CoA-transferase Energy production and conversion Catalyzes the reversible transfer of the CoA moiety from gamma-butyrobetainyl-CoA to L-carnitine to generate L-carnitinyl- CoA and gamma-butyrobetaine. Is also able to catalyze the reversible transfer of the CoA moiety from gamma-butyrobetainyl- CoA or L-carnitinyl-CoA to crotonobetaine to generate crotonobetainyl-CoA caiB Cytoplasm None 4.89 45127.0 Escherichia coli (strain K12) GenBank Gene Database X67748 GenBank Protein Database 495242 UniProtKB P31572 UniProt Accession CAIB_ECOLI EC 2.8.3.- >Crotonobetainyl-CoA:carnitine CoA-transferase MDHLPMPKFGPLAGLRVVFSGIEIAGPFAGQMFAEWGAEVIWIENVAWADTIRVQPNYPQ LSRRNLHALSLNIFKDEGREAFLKLMETTDIFIEASKGPAFARRGITDEVLWQHNPKLVI AHLSGFGQYGTEEYTNLPAYNTIAQAFSGYLIQNGDVDQPMPAFPYTADYFSGLTATTAA LAALHKVRETGKGESIDIAMYEVMLRMGQYFMMDYFNGGEMCPRMSKGKDPYYAGCGLYK CADGYIVMELVGITQIEECFKDIGLAHLLGTPEIPEGTQLIHRIECPYGPLVEEKLDAWL ATHTIAEVKERFAELNIACAKVLTVPELESNPQYVARESITQWQTMDGRTCKGPNIMPKF KNNPGQIWRGMPSHGMDTAAILKNIGYSENDIQELVSKGLAKVED >1218 bp ATGGATCATCTACCCATGCCGAAATTCGGACCGCTGGCCGGATTGCGCGTTGTCTTCTCC GGTATCGAAATCGCCGGACCGTTTGCCGGGCAAATGTTCGCAGAATGGGGTGCGGAAGTT ATCTGGATCGAGAACGTCGCCTGGGCCGACACCATTCGCGTTCAACCGAACTACCCGCAG CTCTCCCGCCGCAATTTGCACGCGCTGTCGTTAAATATTTTCAAAGATGAAGGCCGCGAA GCGTTTCTGAAATTAATGGAAACCACCGATATCTTCATCGAAGCCAGTAAAGGTCCGGCC TTTGCCCGTCGTGGCATTACCGATGAAGTACTGTGGCAGCACAACCCGAAACTGGTTATC GCTCACCTGTCCGGTTTTGGTCAGTACGGCACCGAGGAGTACACCAATCTTCCGGCCTAT AACACCATCGCCCAGGCCTTCAGTGGTTACCTGATTCAGAACGGTGATGTTGACCAGCCA ATGCCTGCCTTCCCGTATACCGCCGATTACTTTTCTGGCCTGACCGCCACCACGGCGGCG CTGGCAGCACTGCATAAAGCGCGTGAAACCGGTAAAGGCGAAAGTATCGACATCGCCATG TATGAAGTGATGCTGCGTATGGGCCAGTACTTCATGATGGATTACTTCAACGGCGGCGAA ATGTGCCCGCGCATGAGCAAAGGTAAAGATCCCTACTACGCCGGCTGCGGTCTGTATAAA TGTGCCGACGGCTACATCGTGATGGAACTGGTGGGTATTACCCAAATTGAAGAGTGCTTT AAAGATATTGGCCTCGCACATCTACTCGGTACGCCGGAAATCCCGGAAGGCACTCAGCTT ATCCACCGTATCGAATGCCCTTACGGCCCACTGGTAGAAGAAAAACTCGATGCCTGGCTG GCGGCACATACCATCGCAGAAGTTAAAGAACGCTTTGCCGAACTGAATATCGCCTGTGCC AAAGTACTGACCGTACCGGAACTGGAAAGCAATCCACAGTATGTTGCCCGTGAATCAATC ACTCAGTGGCAAACGATGGATGGTCGCACCTGCAAAGGGCCGAACATCATGCCGAAATTC AAAAATAACCCCGGACAAATCTGGCGCGGAATGCCCTCACATGGCATGGACACGGCTGCC ATTTTGAAAAATATCGGCTACAGCGAAAACGACATTCAGGAGTTGGTCAGCAAAGGTCTG GCCAAAGTTGAGGACTAA PF02515 CoA_transf_3 process physiological process process metabolism "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Glycoamino Acids and Derivatives Pentose Phosphates Beta Amino Acids and Derivatives Monosaccharide Phosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines Organic Phosphoric Acids N-substituted Imidazoles Organophosphate Esters Tetrahydrofurans Thioesters Oxolanes Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Thioethers Enolates Carboxylic Acids Ethers Polyamines Aldehydes purine ribonucleoside diphosphate pentose phosphate pentose-5-phosphate glyco amino acid beta amino acid or derivative organic pyrophosphate pentose monosaccharide monosaccharide phosphate purine imidazopyrimidine aminopyrimidine pyrimidine n-substituted imidazole monosaccharide organic phosphate phosphoric acid ester primary aromatic amine carboxylic-thioester oxolane imidazole azole tetrahydrofuran secondary carboxylic acid amide secondary alcohol carboxamide group thiocarboxylic acid ester thioether thiocarboxylic acid derivative polyamine carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP 0.2 ALOGPS logS -2.4 ALOGPS Water Solubility 3.45e+00 g/l ALOGPS logP -4.7 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 911.769 ChemAxon Monoisotopic Weight 911.176094061 ChemAxon SMILES CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C28H48N7O17P3S2 ChemAxon InChI InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21+,22-,23+,27+/m0/s1 ChemAxon InChIKey InChIKey=JMFXDZKFFYUOAN-AJHJKSEASA-N ChemAxon Polar Surface Area (PSA) 363.63 ChemAxon Refractivity 203.21 ChemAxon Polarizability 84.21 ChemAxon Rotatable Bond Count 26 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936666 PubChem Substance 46506430 PDB CS8 BE0001745 Medium-chain specific acyl-CoA dehydrogenase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Medium-chain specific acyl-CoA dehydrogenase, mitochondrial Lipid transport and metabolism This enzyme is specific for acyl chain lengths of 4 to 16 ACADM 1p31 Mitochondrion; mitochondrial matrix None 8.51 46589.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:89 GenAtlas ACADM GeneCards ACADM GenBank Gene Database M91432 GenBank Protein Database 187433 UniProtKB P11310 UniProt Accession ACADM_HUMAN EC 1.3.99.3 MCAD Medium-chain specific acyl-CoA dehydrogenase, mitochondrial precursor >Medium-chain specific acyl-CoA dehydrogenase, mitochondrial precursor MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEI IPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQ TAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKG DEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNM GQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEAT KYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAF AGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYK N >1266 bp ATGGCAGCGGGGTTCGGGCGATGCTGCAGGGTCCTGAGAAGTATTTCTCGTTTTCATTGG AGATCACAGCATACAAAAGCCAATCGACAACGTGAACCAGGATTAGGATTTAGTTTTGAG TTCACCGAACAGCAGAAAGAATTTCAAGCTACTGCTCGTAAATTTGCCAGAGAGGAAATC ATCCCAGTGGCTGCAGAATATGATAAAACTGGTGAATATCCAGTCCCCCTAATTAGAAGA GCCTGGGAACTTGGTTTAATGAACACACACATTCCAGAGAACTGTGGAGGTCTTGGACTT GGAACTTTTGATGCTTGTTTAATTAGTGAAGAATTGGCTTATGGATGTACAGGGGTTCAG ACTGCTATTGAAGGAAATTCTTTGGGGCAAATGCCTATTATTATTGCTGGAAATGATCAA CAAAAGAAGAAGTATTTGGGGAGAATGACTGAGGAGCCATTGATGTGTGCTTATTGTGTA ACAGAACCTGGAGCAGGCTCTGATGTAGCTGGTATAAAGACCAAAGCAGAAAAGAAAGGA GATGAGTATATTATTAATGGTCAGAAGATGTGGATAACCAACGGAGGAAAAGCTAATTGG TATTTTTTATTGGCACGTTCTGATCCAGATCCTAAAGCTCCTGCTAATAAAGCCTTTACT GGATTCATTGTGGAAGCAGATACCCCAGGAATTCAGATTGGGAGAAAGGAATTAAACATG GGCCAGCGATGTTCAGATACTAGAGGAATTGTCTTCGAAGATGTGAAAGTGCCTAAAGAA AATGTTTTAATTGGTGACGGAGCTGGTTTCAAAGTTGCAATGGGAGCTTTTGATAAAACC AGACCTGTAGTAGCTGCTGGTGCTGTTGGATTAGCACAAAGAGCTTTGGATGAAGCTACC AAGTATGCCCTGGAAAGGAAAACTTTCGGAAAGCTACTTGTAGAGCACCAAGCAATATCA TTTATGCTGGCTGAAATGGCAATGAAAGTTGAACTAGCTAGAATGAGTTACCAGAGAGCA GCTTGGGAGGTTGATTCTGGTCGTCGAAATACCTATTATGCTTCTATTGCAAAGGCATTT GCTGGAGATATTGCAAATCAGTTAGCTACTGATGCTGTGCAGATACTTGGAGGCAATGGA TTTAATACAGAATATCCTGTAGAAAAACTAATGAGGGATGCCAAAATCTATCAGATTTAT GAAGGTACTTCACAAATTCAAAGACTTATTGTAGCCCGTGAACACATTGACAAGTACAAA AATTAA PF00441 Acyl-CoA_dh_1 PF02770 Acyl-CoA_dh_M PF02771 Acyl-CoA_dh_N function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors function acyl-CoA dehydrogenase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Monosaccharide Phosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Ethers Carboxylic Acids Enolates Polyamines Aldehydes purine ribonucleoside diphosphate pentose-5-phosphate glyco amino acid pentose phosphate beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate purine imidazopyrimidine aminopyrimidine monosaccharide primary aromatic amine pyrimidine phosphoric acid ester organic phosphate n-substituted imidazole carboxylic-thioester oxolane imidazole azole tetrahydrofuran secondary alcohol carboxamide group secondary carboxylic acid amide thiocarboxylic acid ester polyamine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP -0.62 ALOGPS logS -2.3 ALOGPS Water Solubility 4.07e+00 g/l ALOGPS logP -7.1 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 853.623 ChemAxon Monoisotopic Weight 853.151987801 ChemAxon SMILES C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C25H42N7O18P3S ChemAxon InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18-,19+,20-,24-/m1/s1 ChemAxon InChIKey InChIKey=QHHKKMYHDBRONY-XQUJUNONSA-N ChemAxon Polar Surface Area (PSA) 383.86 ChemAxon Refractivity 183.03 ChemAxon Polarizability 76.12 ChemAxon Rotatable Bond Count 22 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 37050 PubChem Compound 46936728 PubChem Substance 46509071 PDB 3HC BE0000377 Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial Lipid transport and metabolism Plays an essential role in the mitochondrial beta- oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA HADH 4q22-q26 Mitochondrion; mitochondrial matrix None 9.41 34278.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4799 GenAtlas HADH GeneCards HADH GenBank Gene Database X96752 GenBank Protein Database 1483511 UniProtKB Q16836 UniProt Accession HCDH_HUMAN EC 1.1.1.35 HCDH Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial precursor Medium and short chain L-3-hydroxyacyl-coenzyme A dehydrogenase Short chain 3-hydroxyacyl-CoA dehydrogenase >Short chain 3-hydroxyacyl-CoA dehydrogenase, mitochondrial precursor MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTE DILAKSKKGIEESLRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAI VENLKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKL VEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDAS KEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAEN KFGKKTGEGFYKYK >945 bp ATGGCCTTCGTCACCAGGCAGTTCATGCGTTCCGTGTCCTCCTCGTCCACCGCCTCGGCC TCGGCCAAGAAGATAATCGTCAAGCACGTGACGGTCATCGGCGGCGGGCTGATGGGCGCC GGCATTGCCCAGGTTGCTGCAGCAACTGGTCACACAGTAGTGTTGGTAGACCAGACAGAG GACATCCTGGCAAAATCCAAAAAGGGAATTGAGGAAAGCCTTAGGAAAGTGGCAAAGAAG AAGTTTGCAGAAAACCCTAAGGCCGGCGATGAATTTGTGGAGAAGACCCTGAGCACCATA GCGACCAGCACGGATGCAGCCTCCGTTGTCCACAGCACAGACTTGGTGGTGGAAGCCATC GTGGAGAATCTGAAGGTGAAAAACGAGCTCTTCAAAAGGCTGGACAAGTTTGCTGCTGAA CATACAATCTTTGCCAGCAACACTTCCTCCTTGCATATTACAAGCATAGCTAATGCCACC ACCAGACAAGACCGATTCGCTGGCCTCCATTTCTTCAACCCAGTGCCTGTCATGAAACTT GTGGAGGTCATTAAAACACCAATGACCAGCCAGAAGACATTTGAATCTTTGGTAGACTTT AGCAAAGCCCTAGGAAAGCATCCTGTTTCTTGCAAGGACACTCCTGGGTTTATTGTGAAC CGCCTCCTGGTTCCATACCTCATGGAAGCAATCAGGCTGTATGAACGAGGTGACGCATCC AAAGAAGACATTGACACTGCTATGAAATTAGGAGCCGGTTACCCCATGGGCCCATTTGAG CTTCTAGATTATGTCGGACTGGATACTACGAAGTTCATCGTGGATGGGTGGCATGAAATG GATGCAGAGAACCCATTACATCAGCCCAGCCCATCCTTAAATAAGCTGGTAGCAGAGAAC AAGTTCGGCAAGAAGACTGGAGAAGGATTTTACAAATACAAGTGA PF00725 3HCDH PF02737 3HCDH_N function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process physiological process "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Monosaccharide Phosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Ethers Carboxylic Acids Enolates Polyamines Aldehydes purine ribonucleoside diphosphate pentose-5-phosphate glyco amino acid pentose phosphate beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate purine imidazopyrimidine aminopyrimidine monosaccharide primary aromatic amine pyrimidine phosphoric acid ester organic phosphate n-substituted imidazole carboxylic-thioester oxolane imidazole azole tetrahydrofuran secondary alcohol carboxamide group secondary carboxylic acid amide thiocarboxylic acid ester polyamine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP 0.31 ALOGPS logS -2.5 ALOGPS Water Solubility 3.25e+00 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 937.783 ChemAxon Monoisotopic Weight 937.245888185 ChemAxon SMILES CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C31H54N7O18P3S ChemAxon InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1 ChemAxon InChIKey InChIKey=HIVSMYZAMUNFKZ-XFYLRIHESA-N ChemAxon Polar Surface Area (PSA) 383.86 ChemAxon Refractivity 210.56 ChemAxon Polarizability 88.99 ChemAxon Rotatable Bond Count 28 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936602 PubChem Substance 46504729 PDB HDC BE0000408 Peroxisomal multifunctional enzyme type 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisomal multifunctional enzyme type 2 Lipid transport and metabolism Bifunctional enzyme acting on the peroxisomal beta- oxidation pathway for fatty acids. Catalyzes the formation of 3- ketoacyl-CoA intermediates from both straight-chain and 2-methyl- branched-chain fatty acids HSD17B4 5q21 Peroxisome None 9.21 79556.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5213 GenAtlas HSD17B4 GeneCards HSD17B4 GenBank Gene Database X87176 GenBank Protein Database 1050517 UniProtKB P51659 UniProt Accession DHB4_HUMAN 17-beta-HSD 4 17-beta-hydroxysteroid dehydrogenase 4 3- hydroxyacyl-CoA dehydrogenase 3-alpha,7- alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase D-3-hydroxyacyl-CoA dehydratase D-bifunctional protein DBP EC 1.1.1.35 EC 4.2.1.107 MFE-2 >Peroxisomal multifunctional enzyme type 2 GSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEE IRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHR VHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIE GRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGA GWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSK IDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDL KFIYEGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAG KLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVA VAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSA RRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNA YVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIG AKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIM LSQKLQMILKDYAKL >2211 bp ATGGGCTCACCGCTGAGGTTCGACGGGCGGGTGGTACTGGTCACCGGCGCGGGGGCAGGA TTGGGCCGAGCCTATGCCCTGGCTTTTGCAGAAAGAGGAGCGTTAGTTGTTGTGAATGAT TTGGGAGGGGACTTCAAAGGAGTTGGTAAAGGCTCCTTAGCTGCTGATAAGGTTGTTGAA GAAATAAGAAGGAGAGGTGGAAAAGCAGTGGCCAACTATGATTCAGTGGAAGAAGGAGAG AAGGTTGTGAAGACAGCCCTGGATGCTTTTGGAAGAATAGATGTTGTGGTCAACAATGCT GGAATTCTGAGGGATCGTTCCTTTGCTAGGATAAGTGATGAAGACTGGGATATAATCCAC AGAGTTCATTTGCGGGGTTCATTCCAAGTGACACGGGCAGCATGGGAACACATGAAGAAA CAGAAGTATGGAAGGATTATTATGACTTCATCAGCTTCAGGAATATATGGCAACTTTGGC CAGGCCAATTATAGTGCTGCAAAGTTGGGTCTTCTGGGCCTTGCAAATTCTCTTGCAATT GAAGGCAGGAAAAGCAACATTCATTGTAACACCATTGCTCCTAATGCGGGATCACGGATG ACTCAGACAGTTATGCCTGAAGATCTTGTGGAAGCCCTGAAGCCAGAGTATGTGGCACCT CTTGTCCTTTGGCTTTGTCACGAGAGTTGTGAGGAGAATGGTGGCTTGTTTGAGGTTGGA GCAGGATGGATTGGAAAATTACGCTGGGAGCGGACTCTTGGAGCTATTGTAAGACAAAAG AATCACCCAATGACTCCTGAGGCAGTCAAGGCTAACTGGAAGAAGATCTGTGACTTTGAG AATGCCAGCAAGCCTCAGAGTATCCAAGAATCAACTGGCAGTATAATTGAAGTTCTGAGT AAAATAGATTCAGAAGGAGGAGTTTCAGCAAATCATACTAGTCGTGCAACGTCTACAGCA ACATCAGGATTTGCTGGAGCTATTGGCCAGAAACTCCCTCCATTTTCTTATGCTTATACG GAACTGGAAGCTATTATGTATGCCCTTGGAGTGGGAGCGTCAATCAAGGATCCAAAAGAT TTGAAATTTATTTATGAAGGAAGTTCTGATTTCTCCTGTTTGCCCACCTTCGGAGTTATC ATAGGTCAGAAATCTATGATGGGTGGAGGATTAGCAGAAATTCCTGGACTTTCAATCAAC TTTGCAAAGGTTCTTCATGGAGAGCAGTACTTAGAGTTATATAAACCACTTCCCAGAGCA GGAAAATTAAAATGTGAAGCAGTTGTTGCTGATGTCCTAGATAAAGGATCCGGTGTAGTG ATTATTATGGATGTCTATTCTTATTCTGAGAAGGAACTTATATGCCACAATCAGTTCTCT CTCTTTCTTGTTGGCTCTGGAGGCTTTGGTGGAAAACGGACATCAGACAAAGTCAAGGTA GCTGTAGCCATACCTAATAGACCTCCTGATGCTGTACTTACAGATACCACCTCTCTTAAT CAGGCTGCTTTGTACCGCCTCAGTGGAGACTGGAATCCCTTACACATTGATCCTAACTTT GCTAGTCTAGCAGGTTTTGACAAGCCCATATTACATGGATTATGTACATTTGGATTTTCT GCCAGGCGTGTGTTACAGCAGTTTGCAGATAATGATGTGTCAAGATTCAAGGCAATTAAG GCTCGTTTTGCAAAACCAGTATATCCAGGACAAACTCTACAAACTGAGATGTGGAAGGAA GGAAACAGAATTCATTTTCAAACCAAGGTCCAAGAAACTGGAGACATTGTCATTTCAAAT GCATATGTGGATCTTGCACCAACATCTGGTACTTCAGCTAAGACACCCTCTGAGGGCGGG AAGCTTCAGAGTACCTTTGTATTTGAGGAAATAGGACGCCGCCTAAAGGATATTGGGCCT GAGGTGGTGAAGAAAGTAAATGCTGTATTTGAGTGGCATATAACCAAAGGCGGAAATATT GGGGCTAAGTGGACTATTGACCTGAAAAGTGGTTCTGGAAAAGTGTACCAAGGCCCTGCA AAAGGTGCTGCTGATACAACAATCATACTTTCAGATGAAGATTTCATGGAGGTGGTCCTG GGCAAGCTTGACCCTCAGAAGGCATTCTTTAGTGGCAGGCTGAAGGCCAGAGGGAACATC ATGCTGAGCCAGAAACTTCAGATGATTCTTAAAGACTACGCCAAGCTCTGA PF00106 adh_short PF01575 MaoC_dehydratas PF02036 SCP2 function catalytic activity function oxidoreductase activity function steroid binding function sterol carrier activity function binding process metabolism process physiological process "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Monosaccharide Phosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Ethers Carboxylic Acids Enolates Polyamines Aldehydes purine ribonucleoside diphosphate pentose-5-phosphate glyco amino acid pentose phosphate beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate purine imidazopyrimidine aminopyrimidine monosaccharide primary aromatic amine pyrimidine phosphoric acid ester organic phosphate n-substituted imidazole carboxylic-thioester oxolane imidazole azole tetrahydrofuran secondary alcohol carboxamide group secondary carboxylic acid amide thiocarboxylic acid ester polyamine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP 0.45 ALOGPS logS -2.4 ALOGPS Water Solubility 3.47e+00 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 893.73 ChemAxon Monoisotopic Weight 893.219673435 ChemAxon SMILES CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C29H50N7O17P3S ChemAxon InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22+,23-,24+,28+/m0/s1 ChemAxon InChIKey InChIKey=KQMZYOXOBSXMII-OSFHJVGRSA-N ChemAxon Polar Surface Area (PSA) 363.63 ChemAxon Refractivity 199.84 ChemAxon Polarizability 83.87 ChemAxon Rotatable Bond Count 26 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 15533 PubChem Compound 46936526 PubChem Substance 46508781 PDB CO8 BE0004500 Enoyl-CoA hydratase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-CoA hydratase, mitochondrial ECHS1 Human UniProtKB P30084 UniProt Accession ECHM_HUMAN BE0001764 Enoyl-CoA delta isomerase 1, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Enoyl-CoA delta isomerase 1, mitochondrial Lipid transport and metabolism Able to isomerize both 3-cis and 3-trans double bonds into the 2-trans form in a range of enoyl-CoA species DCI 16p13.3 Mitochondrion; mitochondrial matrix None 8.72 32816.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2703 GenAtlas DCI GeneCards DCI GenBank Gene Database Z25820 GenBank Protein Database 472987 UniProtKB P42126 UniProt Accession ECI1_HUMAN 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor D3,D2-enoyl-CoA isomerase Delta(3),Delta(2)-enoyl-CoA isomerase Dodecenoyl-CoA isomerase EC 5.3.3.8 >3,2-trans-enoyl-CoA isomerase, mitochondrial precursor MALVASVRVPARVLLRAGARLPGAALGRTERAAGGGDGARRFGSQRVLVEPDAGAGVAVM KFKNPPVNSLSLEFLTELVISLEKLENDKSFRGVILTSDRPGVFSAGLDLTEMCGRSPAH YAGYWKAVQELWLRLYQSNLVLVSAINGACPAGGCLVALTCDYRILADNPRYCIGLNETQ LGIIAPFWLKDTLENTIGHRAAERALQLGLLFPPAEALQVGIVDQVVPEEQVQSTALSAI AQWMAIPDHARQLTKAMMRKATASRLVTQRDADVQNFVSFISKDSIQKSLQMYLERLKEE KG >909 bp ATGGCGCTGGTGGCTTCTGTGCGAGTCCCGGCGCGCGTTCTGCTCCGCGCGGGGGCCCGG CTCCCGGGCGCGGCCCTCGGGCGGACGGAGCGGGCGGCCGGCGGCGGAGACGGCGCGCGG CCGTTCGGGAGCCAGCGGGTGCTGGTGGAGCCGGACGCGGCCGCAGGGGTCGCTGTGATG AAATTCAAGAACCCCCCAGTGAACAGCCTGAGCCTGGAGTTTCTGACGGAGCTGGTCATC AGCCTGGAGAAGCTGGAGAATGACAAGAGCTTCCGCGGTGTCATTCTGACCTCGGACCGC CCGGGTGTCTTCTCGGCCGGCCTGGACCTGACGGAGATGTGTGGGAGGAGCCCCGCCCAC TACGCTGGGTACTGGAAGGCCGTTCAGGAGCTGTGGCTGCGGTTGTACCAGTCCAACCTG GTGCTGGTCTCCGCCATCAACGGAGCCTGCCCCGCTGGAGGCTGCCTGGTGGCCCTGACC TGTGACTACCGCATCCTGGCGGACAACCCCAGGTACTGCATAGGACTCAATGAGACCCAG CTGGGCATCATCGCCCCTTTCTGGTTGAAAGACACCCTGGAGAACACCATCGGGCACCGG GCGGCGGAGCGTGCCCTGCAGCTGGGGCTGCTCTTCCCGCCGGCGGAGGCCCTGCAGGTG GGCATAGTGGACCAGGTGGTCCCGGAGGAGCAGGTGCAGAGCACTGCGCTGTCAGCGATA GCCCAGTGGATGGCCATTCCAGACCATGCTCGACAGCTGACCAAGGCCATGATGCGAAAG GCCACGGCCAGCCGCCTGGTCACGCAGCGCGATGCGGACGTGCAGAACTTCGTCAGCTTC ATCTCCAAAGACTCCATCCAGAAGTCCCTGCAGATGTACTTAGAGAGGCTCAAAGAAGAA AAAGGCTAA PF00378 ECH function catalytic activity process physiological process process metabolism BE0001745 Medium-chain specific acyl-CoA dehydrogenase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Medium-chain specific acyl-CoA dehydrogenase, mitochondrial Lipid transport and metabolism This enzyme is specific for acyl chain lengths of 4 to 16 ACADM 1p31 Mitochondrion; mitochondrial matrix None 8.51 46589.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:89 GenAtlas ACADM GeneCards ACADM GenBank Gene Database M91432 GenBank Protein Database 187433 UniProtKB P11310 UniProt Accession ACADM_HUMAN EC 1.3.99.3 MCAD Medium-chain specific acyl-CoA dehydrogenase, mitochondrial precursor >Medium-chain specific acyl-CoA dehydrogenase, mitochondrial precursor MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEI IPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQ TAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKG DEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNM GQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEAT KYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAF AGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYK N >1266 bp ATGGCAGCGGGGTTCGGGCGATGCTGCAGGGTCCTGAGAAGTATTTCTCGTTTTCATTGG AGATCACAGCATACAAAAGCCAATCGACAACGTGAACCAGGATTAGGATTTAGTTTTGAG TTCACCGAACAGCAGAAAGAATTTCAAGCTACTGCTCGTAAATTTGCCAGAGAGGAAATC ATCCCAGTGGCTGCAGAATATGATAAAACTGGTGAATATCCAGTCCCCCTAATTAGAAGA GCCTGGGAACTTGGTTTAATGAACACACACATTCCAGAGAACTGTGGAGGTCTTGGACTT GGAACTTTTGATGCTTGTTTAATTAGTGAAGAATTGGCTTATGGATGTACAGGGGTTCAG ACTGCTATTGAAGGAAATTCTTTGGGGCAAATGCCTATTATTATTGCTGGAAATGATCAA CAAAAGAAGAAGTATTTGGGGAGAATGACTGAGGAGCCATTGATGTGTGCTTATTGTGTA ACAGAACCTGGAGCAGGCTCTGATGTAGCTGGTATAAAGACCAAAGCAGAAAAGAAAGGA GATGAGTATATTATTAATGGTCAGAAGATGTGGATAACCAACGGAGGAAAAGCTAATTGG TATTTTTTATTGGCACGTTCTGATCCAGATCCTAAAGCTCCTGCTAATAAAGCCTTTACT GGATTCATTGTGGAAGCAGATACCCCAGGAATTCAGATTGGGAGAAAGGAATTAAACATG GGCCAGCGATGTTCAGATACTAGAGGAATTGTCTTCGAAGATGTGAAAGTGCCTAAAGAA AATGTTTTAATTGGTGACGGAGCTGGTTTCAAAGTTGCAATGGGAGCTTTTGATAAAACC AGACCTGTAGTAGCTGCTGGTGCTGTTGGATTAGCACAAAGAGCTTTGGATGAAGCTACC AAGTATGCCCTGGAAAGGAAAACTTTCGGAAAGCTACTTGTAGAGCACCAAGCAATATCA TTTATGCTGGCTGAAATGGCAATGAAAGTTGAACTAGCTAGAATGAGTTACCAGAGAGCA GCTTGGGAGGTTGATTCTGGTCGTCGAAATACCTATTATGCTTCTATTGCAAAGGCATTT GCTGGAGATATTGCAAATCAGTTAGCTACTGATGCTGTGCAGATACTTGGAGGCAATGGA TTTAATACAGAATATCCTGTAGAAAAACTAATGAGGGATGCCAAAATCTATCAGATTTAT GAAGGTACTTCACAAATTCAAAGACTTATTGTAGCCCGTGAACACATTGACAAGTACAAA AATTAA PF00441 Acyl-CoA_dh_1 PF02770 Acyl-CoA_dh_M PF02771 Acyl-CoA_dh_N function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors function acyl-CoA dehydrogenase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Beta Amino Acids and Derivatives Monosaccharide Phosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Organophosphate Esters Thioesters Oxolanes Tetrahydrofurans Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Ethers Carboxylic Acids Enolates Polyamines Aldehydes purine ribonucleoside diphosphate pentose-5-phosphate glyco amino acid pentose phosphate beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate purine imidazopyrimidine aminopyrimidine monosaccharide primary aromatic amine pyrimidine phosphoric acid ester organic phosphate n-substituted imidazole carboxylic-thioester oxolane imidazole azole tetrahydrofuran secondary alcohol carboxamide group secondary carboxylic acid amide thiocarboxylic acid ester polyamine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid enolate ether primary amine amine alcohol organonitrogen compound aldehyde logP 1.35 ALOGPS logS -2.6 ALOGPS Water Solubility 2.59e+00 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 949.837 ChemAxon Monoisotopic Weight 949.282273691 ChemAxon SMILES CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C33H58N7O17P3S ChemAxon InChI InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26+,27-,28+,32+/m0/s1 ChemAxon InChIKey InChIKey=YMCXGHLSVALICC-ZEAOYFJMSA-N ChemAxon Polar Surface Area (PSA) 363.63 ChemAxon Refractivity 218.24 ChemAxon Polarizability 92.45 ChemAxon Rotatable Bond Count 30 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 15521 PubChem Compound 46936623 PubChem Substance 46507209 PDB DCC BE0003045 Fatty acid metabolism regulator protein Bacillus subtilis (strain 168) unknown Fatty acid metabolism regulator protein Involved in DNA binding fadR Cytoplasmic None 6.53 21979.0 Bacillus subtilis (strain 168) GenBank Gene Database Z75208 UniProtKB P94548 UniProt Accession FADR_BACSU YsiA protein >Hypothetical protein ysiA MKQKRPKYMQIIDAAVEVIAENGYHQSQVSKIAKQAGVADGTIYLYFKNKEDILISLFKE KMGQFIERMEEDIKEKATAKEKLALVISKHFSLLAGDHNLAIVTQLELRQSNLELRQKIN EILKGYLNILDGILTEGIQSGEIKEGLDVRLARQMIFGTIDETVTTWVMNDQKYDLVALS NSVLELLVSGIHNK >585 bp TTGAAGCAAAAACGGCCAAAGTATATGCAGATTATTGATGCAGCAGTAGAAGTCATTGCA GAAAACGGCTACCACCAGTCACAGGTATCCAAAATTGCCAAACAAGCCGGGGTAGCGGAC GGCACCATCTATCTCTATTTTAAAAACAAAGAAGATATTTTAATTTCTCTTTTCAAAGAA AAAATGGGTCAATTTATTGAGCGGATGGAAGAGGACATTAAAGAAAAAGCAACAGCGAAA GAGAAATTGGCGCTTGTGATTTCAAAGCATTTTTCCCTTTTAGCGGGTGACCATAATCTC GCCATTGTCACGCAGCTTGAGCTCCGCCAATCCAACTTGGAGCTGCGCCAAAAAATCAAC GAAATATTAAAAGGCTACTTAAATATTTTGGATGGCATTTTGACGGAAGGTATACAATCA GGCGAAATAAAAGAAGGCCTCGATGTCCGCCTCGCCCGGCAGATGATTTTTGGAACGATT GACGAAACTGTGACAACTTGGGTGATGAATGACCAAAAGTACGATCTCGTTGCGCTTTCA AACAGCGTTTTAGAATTATTGGTATCCGGAATTCACAATAAGTAA PF00440 TetR_N PF08359 TetR_C_4 function transcription factor activity function DNA binding function binding function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent BE0001723 3-oxoacyl-[acyl-carrier-protein] synthase 3 Mycobacterium tuberculosis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 3-oxoacyl-[acyl-carrier-protein] synthase 3 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall fabH Cytoplasm None 4.77 34873.0 Mycobacterium tuberculosis GenBank Gene Database BX842573 GenBank Protein Database 38490203 UniProtKB P0A574 UniProt Accession FABH_MYCTU 3-oxoacyl- [acyl-carrier-protein] synthase III Beta-ketoacyl-ACP synthase III EC 2.3.1.41 KAS III MtFabH >3-oxoacyl-[acyl-carrier-protein] synthase 3 MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDSSDEWIYTRTGIKTRRFAADDES AASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSA GCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETP FQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRR AMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMA ELLTTGAAKPGDLALLIGYGAGLSYAAQVVRMPKG >1008 bp TCAACCCTTCGGCATTCGCACCACCTGGGCGGCATAGCTCAGACCGGCGCCGTAGCCGAT CAACAGGGCCAGATCGCCGGGCTTGGCCGCGCCGGTCGTCAGTAATTCGGCCATCGCGAG CGGAATGGAGGCCGCCGAGGTGTTTCCGGTGTGCTCGATATCGTTGGCGACCACCGCGTC GGGCCGCAACTGCAGGTTCTTGACCAGCAGCTCGTTGATGCGGCTATTGGCCTGATGAGG GACGAACACGTCTATCTGGTCGGGTCGCACCCCGGCGGCGTCCATCGCGCGCCGACCGAC GTCGCCCATTTTGAACGCTGCCCAACGGAAGACCGCGGGACCTTCGAGCCGCACAAACGG GCGTGGGCCGCTGGGATTCTGGGCGAAAGTGATCCAGTCGATGTCCTGCCGTATGGCATC GGCCTGTTCGCCGTCGCTACCCGCCACGGTTGGTCCAATGCCTTGAAACGGTGTCTCGCC CACCACCACTGCGGCCGCGCCGTCGGCGAAGATGAAGCAGTTGCCGCGGTCGTACATGTC TATCGTGGGGGACAGTTTTTCCGTGCCGACCACCAGCATCGTGGCCGCACCTCCGCCCCG GATCATGTCGGCCGCTGCGCCAAGCGCATATCCGAATCCGGCGCACCCCGCCGAAAGATC GAACCCGAGTATGCCCTTGGCGCCCAGCGACGCCGCGACCATTGGGGCGGCCGGCGGGGT TTGCAGGAAATGGGTGTTGGTGGTGACGATCACGCCATCGATGTCGGCCGCCGACAGGCC GGCGTTCGACAGTGCCCGTCGACAGGCCTCAGTCGCCATGGAAGCCGCCGACTCGTCGTC GGCGGCGAATCGGCGGGTCTTGATGCCGGTTCGGGTGTAGATCCACTCGTCGGACGAGTC GATGTGCTGGCATATCTCGTCGTTGGTGACCACGCGTTCGGGCCGGTACGCCCCGACACT GAGCAGCCCGACGCTCCTGGCGCCGCTGGTCGTGGCGATCTCCGTCAT PF08545 ACP_syn_III PF08541 ACP_syn_III_C function fatty-acid synthase activity function 3-oxoacyl-[acyl-carrier protein] synthase activity function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function catalytic activity process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process physiological process process fatty acid biosynthesis "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Cinnamic Acids and Derivatives Beta Amino Acids and Derivatives Organic Pyrophosphates Monosaccharide Phosphates Purines and Purine Derivatives Phenylpropenes Styrenes Aminopyrimidines and Derivatives N-substituted Imidazoles Primary Aromatic Amines Organic Phosphoric Acids Organophosphate Esters Tetrahydrofurans Enones Thioesters Oxolanes Secondary Carboxylic Acid Amides Thiocarboxylic Acid Esters Secondary Alcohols Tertiary Amines Polyamines Carboxylic Acids Enolates Ethers Aldehydes purine ribonucleoside diphosphate glyco amino acid pentose-5-phosphate pentose phosphate cinnamic acid or derivative beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate phenylpropene purine imidazopyrimidine styrene aminopyrimidine n-substituted imidazole primary aromatic amine monosaccharide pyrimidine benzene phosphoric acid ester organic phosphate enone oxolane carboxylic-thioester imidazole azole tetrahydrofuran secondary carboxylic acid amide secondary alcohol thiocarboxylic acid ester carboxamide group tertiary amine thiocarboxylic acid derivative carboxylic acid derivative carboxylic acid polyamine ether enolate primary amine amine alcohol organonitrogen compound aldehyde logP 0.37 ALOGPS logS -2.6 ALOGPS Water Solubility 2.59e+00 g/l ALOGPS logP -5.5 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 940.745 ChemAxon Monoisotopic Weight 940.199272344 ChemAxon SMILES O[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=CC=C(N(C)C)C=C1 ChemAxon Molecular Formula C32H47N8O17P3S ChemAxon InChI InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25+,26-,27+,31+/m0/s1 ChemAxon InChIKey InChIKey=WWUPGKDRUIPTRA-OBPDMEEPSA-N ChemAxon Polar Surface Area (PSA) 366.87 ChemAxon Refractivity 217.05 ChemAxon Polarizability 88.46 ChemAxon Rotatable Bond Count 23 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 5.12 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936893 PubChem Substance 46505326 PDB DAK BE0004500 Enoyl-CoA hydratase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-CoA hydratase, mitochondrial ECHS1 Human UniProtKB P30084 UniProt Accession ECHM_HUMAN "1
" experimental This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. Acyl CoAs Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Pentose Phosphates Glycoamino Acids and Derivatives Hydroxycinnamic Acids and Derivatives Beta Amino Acids and Derivatives Methoxyphenols and Derivatives Organic Pyrophosphates Monosaccharide Phosphates Phenylpropenes Purines and Purine Derivatives Anisoles Catechols Styrenes Aminopyrimidines and Derivatives Alkyl Aryl Ethers Organic Phosphoric Acids Organophosphate Esters N-substituted Imidazoles Primary Aromatic Amines Thioesters Oxolanes Tetrahydrofurans Enones Polyols Secondary Alcohols Thiocarboxylic Acid Esters Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Enols Aldehydes purine ribonucleoside diphosphate pentose phosphate pentose-5-phosphate glyco amino acid cinnamic acid or derivative hydroxycinnamic acid or derivative beta amino acid or derivative organic pyrophosphate monosaccharide phosphate pentose monosaccharide methoxyphenol purine phenylpropene imidazopyrimidine anisole styrene 1,2-diphenol phenol ether phenol derivative alkyl aryl ether aminopyrimidine n-substituted imidazole organic phosphate phosphoric acid ester pyrimidine primary aromatic amine monosaccharide benzene tetrahydrofuran azole oxolane imidazole carboxylic-thioester enone thiocarboxylic acid ester secondary carboxylic acid amide carboxamide group secondary alcohol polyol polyamine ether thiocarboxylic acid derivative enol enolate carboxylic acid carboxylic acid derivative primary amine amine alcohol organonitrogen compound aldehyde logP 0.25 ALOGPS logS -2.5 ALOGPS Water Solubility 2.83e+00 g/l ALOGPS logP -5.1 ChemAxon IUPAC Name {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 959.702 ChemAxon Monoisotopic Weight 959.157467109 ChemAxon SMILES COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(O)=C1O ChemAxon Molecular Formula C31H44N7O20P3S ChemAxon InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1 ChemAxon InChIKey InChIKey=ILSPFIPSQSFPCN-VYBUCKLUSA-N ChemAxon Polar Surface Area (PSA) 413.32 ChemAxon Refractivity 213.05 ChemAxon Polarizability 87.65 ChemAxon Rotatable Bond Count 23 ChemAxon H Bond Acceptor Count 20 ChemAxon H Bond Donor Count 11 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 44229079 PubChem Substance 46505207 PDB FRE BE0004586 Catechol O-methyltransferase domain-containing protein 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Catechol O-methyltransferase domain-containing protein 1 COMTD1 Human UniProtKB Q86VU5 UniProt Accession CMTD1_HUMAN "1
" experimental This compound belongs to the acyl phosphates. These are organic compounds containing the functional group -CO-P(O)(O)OH. Acyl Phosphates Organic Compounds Organophosphorus Compounds Organic Phosphoric Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Polyamines Enolates Carboxylic Acids and Derivatives organic phosphate polyamine enolate carboxylic acid derivative logP -0.92 ALOGPS logS -0.9 ALOGPS Water Solubility 1.78e+01 g/l ALOGPS logP -0.88 ChemAxon IUPAC Name (acetyloxy)phosphonic acid ChemAxon Traditional IUPAC Name acetyloxyphosphonic acid ChemAxon Molecular Weight 140.0319 ChemAxon Monoisotopic Weight 139.987459782 ChemAxon SMILES CC(=O)OP(O)(O)=O ChemAxon Molecular Formula C2H5O5P ChemAxon InChI InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6) ChemAxon InChIKey InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 23.8 ChemAxon Polarizability 9.87 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.24 ChemAxon pKa (strongest basic) -7.4 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 15350 PubChem Compound 186 PubChem Substance 46505844 PDB UVW BE0001903 GDP-L-fucose synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown GDP-L-fucose synthase Cell wall/membrane/envelope biogenesis Two step NADP-dependent conversion of GDP-4-dehydro-6- deoxy-D-mannose to GDP-fucose, involving an epimerase and a reductase reaction fcl Cytoplasm None 6.89 36142.0 Escherichia coli (strain K12) GenBank Gene Database U38473 GenBank Protein Database 1407613 UniProtKB P32055 UniProt Accession FCL_ECOLI EC 1.1.1.271 GDP-4-keto-6-deoxy-D-mannose- 3,5-epimerase-4-reductase >GDP-L-fucose synthetase MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVY LAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMA ESELLQGTLEPTNEPYAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHV IPALLRRFHEATAQNAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPML SHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEIS LEAGLASTYQWFLENQDRFRG >966 bp ATGAGTAAACAACGAGTTTTTATTGCTGGTCATCGCGGGATGGTCGGTTCCGCCATCAGG CGGCAGCTCGAACAGCGCGGTGATGTGGAACTGGTATTACGCACCCGCGACGAGCTGAAC CTGCTGGACAGCCGCGCCGTGCATGATTTCTTTGCCAGCGAACGTATTGACCAGGTCTAT CTGGCGGCGGCGAAAGTGGGCGGCATTGTTGCCAACAACACCTATCCGGCGGATTTCATC TACCAGAACATGATGATTGAGAGCAACATCATTCACGCCGCGCATCAGAACGACGTGAAC AAACTGCTGTTTCTCGGATCGTCCTGCATCTACCCGAAACTGGCAAAACAGCCGATGGCA GAAAGCGAGTTGTTGCAGGGCACGCTGGAGCCGACTAACGAGCCTTATGCTATTGCCAAA ATCGCCGGGATCAAACTGTGCGAATCATACAACCGCCAGTACGGACGCGATTACCGCTCA GTCATGCCGACCAACCTGTACGGGCCACACGACAACTTCCACCCGAGTAATTCGCATGTG ATCCCAGCATTGCTGCGTCGCTTCCACGAGGCGACGGCACAGAATGCGCCGGACGTGGTG GTATGGGGCAGCGGTACACCGATGCGCGAATTTCTGCACGTCGATGATATGGCGGCGGCG AGCATTCATGTCATGGAGCTGGCGCATGAAGTCTGGCTGGAGAACACCCAGCCGATGTTG TCGCACATTAACGTCGGCACGGGCGTTGACTGCACTATCCGCGACGTGGCGCAAACCATC GCCAAAGTGGTGGGTTACAAAGGCCGGGTGGTTTTTGATGCCAGCAAACCGGATGGCACG CCGCGCAAACTGCTGGATGTGACGCGCCTGCATCAGCTTGGCTGGTATCACGAAATCTCA CTGGAAGCGGGGCTTGCCAGCACTTACCAGTGGTTCCTTGAGAATCAAGACCGCTTTCGG GGGTAA PF01370 Epimerase function catalytic activity function cofactor binding function coenzyme binding function NAD binding function binding process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide-sugar metabolism process physiological process BE0001908 Phosphate acetyltransferase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phosphate acetyltransferase Energy production and conversion Acetyl-CoA + phosphate = CoA + acetyl phosphate pta Cytoplasm (Potential) None 4.57 34791.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 GenBank Protein Database 580883 UniProtKB P39646 UniProt Accession PTAS_BACSU EC 2.3.1.8 Phosphotransacetylase VEG43 Vegetative protein 43 >Phosphate acetyltransferase MADLFSTVQEKVAGKDVKIVFPEGLDERILEAVSKLAGNKVLNPIVIGNENEIQAKAKEL NLTLGGVKIYDPHTYEGMEDLVQAFVERRKGKATEEQARKALLDENYFGTMLVYKGLADG LVSGAAHSTADTVRPALQIIKTKEGVKKTSGVFIMARGEEQYVFADCAINIAPDSQDLAE IAIESANTAKMFDIEPRVAMLSFSTKGSAKSDETEKVADAVKIAKEKAPELTLDGEFQFD AAFVPSVAEKKAPDSEIKGDANVFVFPSLEAGNIGYKIAQRLGNFEAVGPILQGLNMPVN DLSRGCNAEDVYNLALITAAQAL >972 bp GTGGCAGATTTATTTTCAACAGTGCAAGAAAAAGTAGCTGGAAAAGACGTTAAAATTGTA TTTCCTGAAGGCTTAGACGAGCGTATTTTAGAAGCGGTCAGCAAGCTTGCAGGAAACAAA GTGCTGAATCCGATTGTGATCGGCAATGAAAATGAGATCCAAGCAAAAGCAAAAGAATTG AACCTTACGCTGGGCGGCGTTAAGATTTATGATCCTCATACATATGAAGGCATGGAAGAC CTTGTACAAGCATTCGTAGAACGCCGCAAAGGCAAAGCGACTGAAGAACAGGCTCGTAAA GCATTATTAGACGAGAACTACTTCGGTACAATGCTGGTGTATAAAGGACTTGCAGACGGA CTTGTAAGCGGAGCTGCTCACTCAACTGCTGACACTGTCCGCCCGGCTCTTCAAATCATC AAAACAAAAGAAGGCGTGAAAAAGACTTCAGGCGTGTTCATCATGGCTCGCGGAGAAGAG CAATACGTATTCGCAGATTGCGCGATCAACATTGCACCTGACAGCCAAGATCTTGCCGAG ATTGCGATCGAAAGTGCCAATACGGCAAAAATGTTCGACATTGAGCCTCGCGTGGCAATG CTCAGCTTCTCTACAAAAGGCTCAGCAAAATCTGATGAAACAGAAAAAGTAGCGGATGCA GTGAAAATCGCGAAAGAAAAAGCGCCTGAACTGACACTTGACGGCGAATTCCAATTTGAT GCTGCATTTGTTCCATCTGTAGCTGAGAAAAAAGCGCCGGATTCCGAGATCAAAGGGGAC GCTAACGTATTCGTATTCCCAAGTCTTGAAGCAGGAAACATCGGCTATAAAATCGCTCAG CGTTTGGGCAACTTTGAAGCGGTAGGACCAATCCTGCAAGGTTTAAATATGCCTGTAAAC GACCTTTCAAGAGGATGTAACGCTGAAGATGTTTACAATCTCGCATTAATTACAGCGGCG CAAGCACTGTAA PF01515 PTA_PTB function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function catalytic activity function transferase activity function acetyltransferase activity process physiological process process metabolism "1
" experimental This compound belongs to the acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Acylaminosugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Fatty Acyl Glycosides Glycoamino Acids and Derivatives Glycosylamines Hexoses N-acyl Amines Oxanes Secondary Carboxylic Acid Amides 1,2-Diols Carbamic Acids and Derivatives Secondary Alcohols Ethers Enolates Carboxylic Acids Primary Alcohols Polyamines glyco amino acid n-glycosyl compound glycosyl compound hexose monosaccharide n-acyl-amine monosaccharide oxane polyol carboxamide group 1,2-diol carbamic acid derivative secondary alcohol secondary carboxylic acid amide polyamine primary alcohol carboxylic acid derivative enolate carboxylic acid ether alcohol amine organonitrogen compound logP -1.6 ALOGPS logS -1.1 ALOGPS Water Solubility 2.74e+01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name methyl N-(5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate ChemAxon Traditional IUPAC Name methyl N-(5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate ChemAxon Molecular Weight 350.3648 ChemAxon Monoisotopic Weight 350.168915818 ChemAxon SMILES COC(=O)NCCCCCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C14H26N2O8 ChemAxon InChI InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10-,11+,12-,13-/m0/s1 ChemAxon InChIKey InChIKey=YTYAKGJMNHDUDF-UPXOXWNWSA-N ChemAxon Polar Surface Area (PSA) 157.58 ChemAxon Refractivity 80.11 ChemAxon Polarizability 36.05 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 11.48 ChemAxon pKa (strongest basic) -0.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936399 PubChem Substance 46504594 ChemSpider 3667793 PDB 233 BE0001496 Cholera enterotoxin subunit B Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cholera enterotoxin subunit B The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It has no toxic activity by itself ctxB None 9.09 13957.0 Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) GenBank Gene Database X00171 GenBank Protein Database 48348 UniProtKB P01556 UniProt Accession CHTB_VIBCH Cholera enterotoxin B chain Cholera enterotoxin gamma chain Cholera enterotoxin subunit B precursor Choleragenoid >Cholera enterotoxin subunit B precursor MIKLKFGVFFTVLLSSAYAHGTPQNITDLCAEYHNTQIYTLNDKIFSYTESLAGKREMAI ITFKNGAIFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAI SMAN >375 bp ATGATTAAATTAAAATTTGGTGTTTTTTTTACAGTTTTACTATCTTCAGCATATGCACAT GGAACACCTCAAAATATTACTGATTTGTGTGCAGAATCACACAACACACAAATATATACG CTAAATGATAAGATATTTTCGTATACAGAATCTCTAGCTGGAAAAAGAGAGATGGCTATC ATTACTTTTAAGAATGGTGCAATTTTTCAAGTAGAAGTACCAAGTAGTCAACATATAGAT TCACAAAAAAAAGCGATTGAAAGGATGAAGGATACCCTGAGGATTGCATATCTTACTGAA GCTAAAGTCGAAAAGTTATGTGTATGGAATAATAAAACGCCTCATGCGATTGCCGCAATT AGTATGGCAAATTAA PF01376 Enterotoxin_b component extracellular region process interspecies interaction between organisms process symbiosis, encompassing mutualism through parasitism process pathogenesis process interaction between organisms "1
" experimental This compound belongs to the aldimines. These are organic compounds containing the aldimine functional group. Aldimines Organic Compounds Organonitrogen Compounds Imines Aldimines Primary Aldimines Polyamines Monoalkylamines polyamine primary aldimine amine primary amine primary aliphatic amine logP -2.1 ALOGPS logS -0.71 ALOGPS Water Solubility 1.14e+01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name 2-iminoethan-1-amine ChemAxon Traditional IUPAC Name 2-aminoethanimidic acid ChemAxon Molecular Weight 58.0824 ChemAxon Monoisotopic Weight 58.053098202 ChemAxon SMILES NCC=N ChemAxon Molecular Formula C2H6N2 ChemAxon InChI InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2 ChemAxon InChIKey InChIKey=AXQVKDQRBAXYBP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 49.87 ChemAxon Refractivity 27.55 ChemAxon Polarizability 6.29 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 10.13 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4471892 PubChem Substance 46505480 ChemSpider 13536572 PDB AEM BE0000939 Cathepsin B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cathepsin B Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSB 8p22 Lysosome. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to s None 6.27 37822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2527 GenAtlas CTSB GeneCards CTSB GenBank Gene Database M14221 GenBank Protein Database 181192 UniProtKB P07858 UniProt Accession CATB_HUMAN APP secretase APPS Cathepsin B precursor Cathepsin B1 EC 3.4.22.1 >Cathepsin B precursor MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNVDMSYLKRLCG TFLGGPKPPQRVMFTEDLKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDR ICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCR PYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIM AEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSW NTDWGDNGFFKILRGQDHCGIESEVVAGIPRTDQYWEKI >1020 bp ATGTGGCAGCTCTGGGCCTCCCTCTGCTGCCTGCTGGTGTTGGCCAATGCCCGGAGCAGG CCCTCTTTCCATCCCGTGTCGGATGAGCTGGTCAACTATGTCAACAAACGGAATACCACG TGGCAGGCCGGGCACAACTTCTACAACGTGGACATGAGCTACTTGAAGAGGCTATGTGGT ACCTTCCTGGGTGGGCCCAAGCCACCCCAGAGAGTTATGTTTACCGAGGACCTGAAGCTG CCTGCAAGCTTCGATGCACGGGAACAATGGCCACAGTGTCCCACCATCAAAGAGATCAGA GACCAGGGCTCCTGTGGCTCCTGCTGGGCCTTCGGGGCTGTGGAAGCCATCTCTGACCGC ATCTGCATCCACACCAATGCGCACGTCAGCGTGGAGGTGTCGGCGGAGGACCTGCTCACC TGCTGTGGCAGCATGTGTGGGGACGGCTGTAATGGTGGCTATCCTGCTGAAGCTTGGAAC TTCTGGACAAGAAAAGGCCTGGTTTCTGGTGGCCTCTATGAATCCCATGTAGGGTGCAGA CCGTACTCCATCCCTCCCTGTGAGCACCACGTCAACGGCTCCCGGCCCCCATGCACGGGG GAGGGAGATACCCCCAAGTGTAGCAAGATCTGTGAGCCTGGCTACAGCCCGACCTACAAA CAGGACAAGCACTACGGATACAATTCCTACAGCGTCTCCAATAGCGAGAAGGACATCATG GCCGAGATCTACAAAAACGGCCCCGTGGAGGGAGCTTTCTCTGTGTATTCGGACTTCCTG CTCTACAAGTCAGGAGTGTACCAACACGTCACCGGAGAGATGATGGGTGGCCATGCCATC CGCATCCTGGGCTGGGGAGTGGAGAATGGCACACCCTACTGGCTGGTTGCCAACTCCTGG AACACTGACTGGGGTGACAATGGCTTCTTTAAAATACTCAGAGGACAGGATCACTGCGGA ATCGAATCAGAAGTGGTGGCTGGAATTCCACGCACCGATCAGTACTGGGAAAAGATCTAA PF00112 Peptidase_C1 PF08127 Propeptide_C1 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Alkaloids and Derivatives Organic Compounds Alkaloids and Derivatives Benzene and Substituted Derivatives Piperidines Tertiary Amines Polyamines piperidine benzene tertiary amine polyamine amine organonitrogen compound logP 5.34 ALOGPS logS -5.8 ALOGPS Water Solubility 3.71e-04 g/l ALOGPS logP 5.02 ChemAxon IUPAC Name (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine ChemAxon Traditional IUPAC Name (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine ChemAxon Molecular Weight 259.4296 ChemAxon Monoisotopic Weight 259.229999933 ChemAxon SMILES [H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C ChemAxon Molecular Formula C18H29N ChemAxon InChI InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1 ChemAxon InChIKey InChIKey=UEEAJOUBQAEABH-JZXOWHBKSA-N ChemAxon Polar Surface Area (PSA) 3.24 ChemAxon Refractivity 84.07 ChemAxon Polarizability 32.42 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 10.02 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937121 PubChem Substance 99444542 PDB L18 BE0004153 Probable L-lysine-epsilon aminotransferase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Probable L-lysine-epsilon aminotransferase Amino acid transport and metabolism L-lysine + 2-oxoglutarate = 2-aminoadipate 6- semialdehyde + L-glutamate lat None 5.84 49011.6 Mycobacterium tuberculosis GeneCards lat GenBank Gene Database BX842582 GenBank Protein Database 2076674 UniProtKB P63509 UniProt Accession LAT_MYCTU L-lysine aminotransferase Lysine 6-aminotransferase >Probable L-lysine-epsilon aminotransferase MAAVVKSVALAGRPTTPDRVHEVLGRSMLVDGLDIVLDLTRSGGSYLVDAITGRRYLDMF TFVASSALGMNPPALVDDREFHAELMQAALNKPSNSDVYSVAMARFVETFARVLGDPALP HLFFVEGGALAVENALKAAFDWKSRHNQAHGIDPALGTQVLHLRGAFHGRSGYTLSLTNT KPTITARFPKFDWPRIDAPYMRPGLDEPAMAALEAEALRQARAAFETRPHDIACFVAEPI QGEGGDRHFRPEFFAAMRELCDEFDALLIFDEVQTGCGLTGTAWAYQQLDVAPDIVAFGK KTQVCGVMAGRRVDEVADNVFAVPSRLNSTWGGNLTDMVRARRILEVIEAEGLFERAVQH GKYLRARLDELAADFPAVVLDPRGRGLMCAFSLPTTADRDELIRQLWQRAVIVLPAGADT VRFRPPLTVSTAEIDAAIAAVRSALPVVT >1371 bp ATGCGTCCCTATTACATCGCCATCGTGGGCTCCGGGCCGTCGGCGTTCTTCGCCGCGGCA TCCTTGCTGAAGGCCGCCGACACGACCGAGGACCTCGACATGGCCGTCGACATGCTGGAG ATGTTGCCGACTCCCTGGGGGCTGGTGCGCTCCGGGGTCGCGCCGGATCACCCCAAGATC AAGTCGATCAGCAAGCAATTCGAAAAGACGGCCGAGGACCCCCGCTTCCGCTTCTTCGGC AATGTGGTCGTCGGCGAACACGTCCAGCCCGGCGAGCTCTCCGAGCGCTACGACGCCGTG ATCTACGCCGTCGGCGCGCAGTCCGATCGCATGTTGAACATCCCCGGTGAGGACCTGCCG GGCAGTATCGCCGCCGTCGATTTCGTCGGCTGGTACAACGCACATCCACACTTCGAGCAG GTATCACCCGATCTGTCGGGCGCCCGGGCCGTAGTTATCGGCAATGGAAACGTCGCGCTA GACGTGGCACGGATTCTGCTCACCGATCCCGACGTGTTGGCACGCACCGATATCGCCGAT CACGCTTTGGAATCGCTACGCCCACGCGGTATCCAGGAGGTGGTGATCGTCGGGCGCCGA GGTCCGCTGCAGGCCGCGTTCACCACGTTGGAGTTGCGCGAGCTGGCCGACCTCGACGGG GTTGACGTGGTGATCGATCCGGCGGAGCTGGACGGCATTACCGACGAGGACGCGGCCGCG GTGGGCAAGGTCTGCAAGCAGAACATCAAGGTGCTGCGTGGCTATGCGGACCGCGAACCC CGCCCGGGACACCGCCGCATGGTGTTCCGGTTCTTGACCTCTCCGATCGAGATCAAGGGC AAGCGCAAAGTGGAGCGGATCGTGCTGGGCCGCAACGAGCTGGTCTCCGACGGCAGCGGG CGAGTGGCGGCCAAGGACACCGGCGAGCGCGAGGAGCTGCCAGCTCAGCTGGTCGTGCGG TCGGTCGGCTACCGCGGGGTGCCCACGCCCGGGCTGCCGTTCGACGACCAGAGCGGGACC ATCCCCAACGTCGGCGGCCGAATCAACGGCAGCCCCAACGAATACGTCGTCGGGTGGATC AAGCGCGGGCCGACCGGGGTGATCGGGACCAACAAGAAGGACGCCCAAGACACCGTCGAC ACCTTGATCAAGAATCTTGGCAACGCCAAGGAGGGCGCCGAGTGCAAGAGCTTTCCGGAA GATCATGCCGACCAGGTGGCCGACTGGCTAGCAGCACGCCAGCCGAAGCTGGTCACGTCG GCCCACTGGCAGGTGATCGACGCTTTCGAGCGGGCCGCCGGCGAGCCGCACGGGCGTCCC CGGGTCAAGTTGGCCAGCCTGGCCGAGCTGTTGCGGATTGGGCTCGGCTGA PF00202 Aminotran_3 function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding "1
" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Benzene and Substituted Derivatives Dithioacetals Thioethers Polyamines Monoalkylamines benzene thioacetal thioether polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -0.07 ALOGPS logS -1.2 ALOGPS Water Solubility 1.25e+01 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name (2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol ChemAxon Traditional IUPAC Name (2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol ChemAxon Molecular Weight 183.228 ChemAxon Monoisotopic Weight 183.035399227 ChemAxon SMILES N[C@H]1OC2=CC=CC=C2[C@@H](O)S1 ChemAxon Molecular Formula C8H9NO2S ChemAxon InChI InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8-/m0/s1 ChemAxon InChIKey InChIKey=DVFUKUONLVBBEH-YUMQZZPRSA-N ChemAxon Polar Surface Area (PSA) 55.48 ChemAxon Refractivity 47.57 ChemAxon Polarizability 17.95 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.87 ChemAxon pKa (strongest basic) 5.98 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936852 PubChem Substance 46509135 PDB STH "1
" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Pyrimidines and Pyrimidine Derivatives Primary Aromatic Amines Polyamines pyrimidine primary aromatic amine polyamine primary amine amine organonitrogen compound logP 1.05 ALOGPS logS -1.2 ALOGPS Water Solubility 1.08e+01 g/l ALOGPS logP 0.42 ChemAxon IUPAC Name 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine ChemAxon Traditional IUPAC Name 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine ChemAxon Molecular Weight 183.2077 ChemAxon Monoisotopic Weight 183.100776675 ChemAxon SMILES COCCOC1=NC(N)=NC(C)=C1 ChemAxon Molecular Formula C8H13N3O2 ChemAxon InChI InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11) ChemAxon InChIKey InChIKey=VCJHOFUOIQHNBC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 70.26 ChemAxon Refractivity 49.78 ChemAxon Polarizability 19.57 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 16.34 ChemAxon pKa (strongest basic) 5.68 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 3006217 PDB ZZ2 BE0001120 Heat shock protein HSP 90-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-alpha Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AA1 14q32.33 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.66 84661.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5253 GenAtlas HSP90AA1 GeneCards HSP90AA1 GenBank Gene Database X15183 GenBank Protein Database 32488 UniProtKB P07900 UniProt Accession HS90A_HUMAN HSP 86 Renal carcinoma antigen NY- REN-38 >Heat shock protein HSP 90-alpha MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE GDDDTSRMEEVD >2199 bp ATGCCTGAGGAAACCCAGACCCAAGACCAACCGATGGAGGAGGAGGAGGTTGAGACGTTC GCCTTTCAGGCAGAAATTGCCCAGTTGATGTCATTGATCATCAATACTTTCTACTCGAAC AAAGAGATCTTTCTGAGAGAGCTCATTTCAAATTCATCAGATGCATTGGACAAAATCCGG TATGAAACTTTGACAGATCCCAGTAAATTAGACTCTGGGAAAGAGCTGCATATTAACCTT ATACCGAACAAACAAGATCGAACTCTCACTATTGTGGATACTGGAATTGGAATGACCAAG GCTGACTTGATCAATAACCTTGGTACTATCGCCAAGTCTGGGACCAAAGCGTTCATGGAA GCTTTGCAGGCTGGTGCAGATATCTCTATGATTGGCCAGTTCGGTGTTGGTTTTTATTCT GCTTATTTGGTTGCTGAGAAAGTAACTGTGATCACCAAACATAACGATGATGAGCAGTAC GCTTGGGAGTCCTCAGCAGGGGGATCATTCACAGTGAGGACAGACACAGGTGAACCTATG GGTCGTGGAACAAAAGTTATCCTACACCTGAAAGAAGACCAAACTGAGTACTTGGAGGAA CGAAGAATAAAGGAGATTGTGAAGAAACATTCTCAGTTTATTGGATATCCCATTACTCTT TTTGTGGAGAAGGAACGTGATAAAGAAGTAAGCGATGATGAGGCTGAAGAAAAGGAAGAC AAAGAAGAAGAAAAAGAAAAAGAAGAGAAAGAGTCGGAAGACAAACCTGAAATTGAAGAT GTTGGTTCTGATGAGGAAGAAGAAAAGAAGGATGGTGACAAGAAGAAGAAGAAGAAGATT AAGGAAAAGTACATCGATCAAGAAGAGCTCAACAAAACAAAGCCCATCTGGACCAGAAAT CCCGACGATATTACTAATGAGGAGTACGGAGAATTCTATAAGAGCTTGACCAATGACTGG GAAGATCACTTGGCAGTGAAGCATTTTTCAGTTGAAGGACAGTTGGAATTCAGAGCCCTT CTATTTGTCCCACGACGTGCTCCTTTTGATCTGTTTGAAAACAGAAAGAAAAAGAACAAT ATCAAATTGTATGTACGCAGAGTTTTCATCATGGATAACTGTGAGGAGCTAATCCCTGAA TATCTGAACTTCATTAGAGGGGTGGTAGACTCGGAGGATCTCCCTCTAAACATATCCCGT GAGATGTTGCAACAAAGCAAAATTTTGAAAGTTATCAGGAAGAATTTGGTCAAAAAATGC TTAGAACTCTTTACTGAACTGGCGGAAGATAAAGAGAACTACAAGAAATTCTATGAGCAG TTCTCTAAAAACATAAAGCTTGGAATACACGAAGACTCTCAAAATCGGAAGAAGCTTTCA GAGCTGTTAAGGTACTACACATCTGCCTCTGGTGATGAGATGGTTTCTCTCAAGGACTAC TGCACCAGAATGAAGGAGAACCAGAAACATATCTATTATATCACAGGTGAGACCAAGGAC CAGGTAGCTAACTCAGCCTTTGTGGAACGTCTTCGGAAACATGGCTTAGAAGTGATCTAT ATGATTGAGCCCATTGATGAGTACTGTGTCCAACAGCTGAAGGAATTTGAGGGGAAGACT TTAGTGTCAGTCACCAAAGAAGGCCTGGAACTTCCAGAGGATGAAGAAGAGAAAAAGAAG CAGGAAGAGAAAAAAACAAAGTTTGAGAACCTCTGCAAAATCATGAAAGACATATTGGAG AAAAAAGTTGAAAAGGTGGTTGTGTCAAACCGATTGGTGACATCTCCATGCTGTATTGTC ACAAGCACATATGGCTGGACAGCAAACATGGAGAGAATCATGAAAGCTCAAGCCCTAAGA GACAACTCAACAATGGGTTACATGGCAGCAAAGAAACACCTGGAGATAAACCCTGACCAT TCCATTATTGAGACCTTAAGGCAAAAGGCAGAGGCTGATAAGAACGACAAGTCTGTGAAG GATCTGGTCATCTTGCTTTATGAAACTGCGCTCCTGTCTTCTGGCTTCAGTCTGGAAGAT CCCCAGACACATGCTAACAGGATCTACAGGATGATCAAACTTGGTCTGGGTATTGATGAA GATGACCCTACTGCTGATGATACCAGTGCTGCTGTAACTGAAGAAATGCCACCCCTTGAA GGAGATGACGACACATCACGCATGGAAGAAGTAGACTAA PF02518 HATPase_c PF00183 HSP90 function protein binding function ATP binding function binding function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Thiophenes Polyamines Carboxamidines thiophene amidine carboxylic acid amidine polyamine organonitrogen compound logP 2.23 ALOGPS logS -3.5 ALOGPS Water Solubility 5.90e-02 g/l ALOGPS logP 2.14 ChemAxon IUPAC Name (3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine ChemAxon Traditional IUPAC Name (3S)-3-propyl-2H,3H,4H-thieno[2,3-f][1,4]oxazepin-5-imine ChemAxon Molecular Weight 210.296 ChemAxon Monoisotopic Weight 210.08268377 ChemAxon SMILES [H][C@]1(CCC)COC2=C(SC=C2)C(=N)N1 ChemAxon Molecular Formula C10H14N2OS ChemAxon InChI InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=JIIBOYBTIWHZFJ-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 45.11 ChemAxon Refractivity 67.43 ChemAxon Polarizability 22.66 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 7.4 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24941263 PubChem Substance 99443472 PDB 327 BE0000263 Nitric oxide synthase, endothelial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Thiophenes Polyamines Carboxamidines thiophene amidine polyamine carboxylic acid amidine amine organonitrogen compound logP 1.2 ALOGPS logS -2.6 ALOGPS Water Solubility 4.65e-01 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name (2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Traditional IUPAC Name (2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Molecular Weight 182.243 ChemAxon Monoisotopic Weight 182.051383642 ChemAxon SMILES [H][C@]1(C)CN=C(N)C2=C(O1)C=CS2 ChemAxon Molecular Formula C8H10N2OS ChemAxon InChI InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=TUOXPJFCQDMQOX-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 47.61 ChemAxon Refractivity 48.02 ChemAxon Polarizability 18.69 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 6.71 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24894153 PubChem Substance 99443474 ChemSpider 24605319 PDB 329 BE0000005 Nitric oxide synthase, inducible Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Amino Sugars Oxanes 1,2-Diols Secondary Alcohols 1,2-Aminoalcohols Polyamines Primary Alcohols Acetals Monoalkylamines amino sugar oxane saccharide 1,2-aminoalcohol 1,2-diol secondary alcohol primary alcohol ether polyamine acetal amine primary aliphatic amine alcohol primary amine organonitrogen compound logP 0.26 ALOGPS logS -2 ALOGPS Water Solubility 4.43e+00 g/l ALOGPS logP 0.88 ChemAxon IUPAC Name (2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol ChemAxon Traditional IUPAC Name (2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol ChemAxon Molecular Weight 421.5256 ChemAxon Monoisotopic Weight 421.267567229 ChemAxon SMILES [H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O ChemAxon Molecular Formula C20H39NO8 ChemAxon InChI InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 ChemAxon InChIKey InChIKey=GHTLMVRROQXELT-HTYYFBMYSA-N ChemAxon Polar Surface Area (PSA) 143.86 ChemAxon Refractivity 103.97 ChemAxon Polarizability 46.71 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.96 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937064 PubChem Substance 99443812 PDB AD7 BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 0.66 ALOGPS logS -2.2 ALOGPS Water Solubility 2.89e+00 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 508.5996 ChemAxon Monoisotopic Weight 508.28836225 ChemAxon SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C24H44O11 ChemAxon InChI InChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1 ChemAxon InChIKey InChIKey=WUCWJXGMSXTDAV-CLCPMULISA-N ChemAxon Polar Surface Area (PSA) 178.53 ChemAxon Refractivity 121.91 ChemAxon Polarizability 55.45 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 11.94 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936691 PubChem Substance 46508211 PDB MA4 BE0002029 Beta-lactamase SHV-2 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-2 Defense mechanisms This enzyme hydrolyzes cefotaxime, ceftazidime and other broad spectrum cephalosporins bla Cytoplasmic None 8.08 31254.0 Escherichia coli GenBank Gene Database AF148851 GenBank Protein Database 5002314 UniProtKB P0A9Z7 UniProt Accession BLA2_ECOLX EC 3.5.2.6 SHV-2A >Beta-lactamase SHV-2 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGASERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTAGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 0.75 ALOGPS logS -1.9 ALOGPS Water Solubility 5.72e+00 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon Molecular Weight 422.5103 ChemAxon Monoisotopic Weight 422.251582814 ChemAxon SMILES [H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO ChemAxon Molecular Formula C20H38O9 ChemAxon InChI InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1 ChemAxon InChIKey InChIKey=FBVFDKBCZLMLQT-PPCMOIRNSA-N ChemAxon Polar Surface Area (PSA) 138.07 ChemAxon Refractivity 102.72 ChemAxon Polarizability 46.19 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.22 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937084 PubChem Substance 99444104 PDB DA8 BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.02 ALOGPS logS -2.1 ALOGPS Water Solubility 3.84e+00 g/l ALOGPS logP 0.38 ChemAxon IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 496.5889 ChemAxon Monoisotopic Weight 496.28836225 ChemAxon SMILES CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C23H44O11 ChemAxon InChI InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23+/m0/s1 ChemAxon InChIKey InChIKey=UYEMNFYVTFDKRG-LGCFCJMNSA-N ChemAxon Polar Surface Area (PSA) 178.53 ChemAxon Refractivity 119.17 ChemAxon Polarizability 55.04 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 11.94 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936455 PubChem Substance 46508014 ChemSpider 4252753 PDB UMQ BE0001440 V-type sodium ATPase subunit K Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown V-type sodium ATPase subunit K Energy production and conversion Involved in ATP-driven sodium extrusion ntpK Cell membrane; multi-pass membrane protein (Potential) 11-31 60-80 89-109 132-152 7.53 16037.0 Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) GenBank Gene Database D16334 GenBank Protein Database 416405 UniProtKB P43457 UniProt Accession NTPK_ENTHA EC 3.6.3.14 Na(+)- translocating ATPase subunit K Sodium ATPase proteolipid component >V-type sodium ATP synthase subunit K MMDYLITQNGGMVFAVLAMATATIFSGIGSAKGVGMTGEAAAALTTSQPEKFGQALILQL LPGTQGLYGFVIAFLIFINLGSDMSVVQGLNFLGASLPIAFTGLFSGIAQGKVAAAGIQI LAKKPEHATKGIIFAAMVETYAILGFVISFLLVLNA >471 bp ATGATGGATTATTTGATTACTCAAAATGGTGGAATGGTATTTGCAGTATTAGCGATGGCA ACAGCAACGATTTTTTCAGGAATCGGGTCTGCTAAAGGCGTTGGAATGACTGGGGAAGCG GCAGCAGCATTGACGACCAGTCAACCAGAAAAATTCGGACAAGCGTTAATTTTACAATTA CTTCCAGGTACCCAAGGATTATACGGCTTCGTTATCGCCTTCTTGATTTTTATCAACTTA GGCAGCGATATGTCTGTCGTTCAAGGATTGAACTTCTTAGGAGCTTCCTTACCGATTGCC TTTACTGGTTTATTCTCAGGGATCGCTCAAGGGAAGGTTGCAGCTGCTGGTATTCAAATT CTAGCGAAAAAACCTGAGCATGCAACGAAAGGGATCATTTTTGCTGCGATGGTTGAAACA TATGCCATCTTAGGTTTCGTTATTTCTTTCTTACTGGTCTTAAATGCGTAA PF00137 ATP-synt_C component cell component intrinsic to membrane component integral to membrane component membrane component proton-transporting two-sector ATPase complex function transporter activity function hydrogen-transporting ATPase activity, rotational mechanism function hydrogen-transporting ATP synthase activity, rotational mechanism function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cofactor metabolism process cellular metabolism process coenzyme metabolism process ATP synthesis coupled proton transport process group transfer coenzyme metabolism process nucleoside phosphate metabolism process ATP biosynthesis process physiological process process metabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.43 ALOGPS logS -2.4 ALOGPS Water Solubility 2.28e+00 g/l ALOGPS logP 0.82 ChemAxon IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name dodecyl-α-D-maltoside ChemAxon Molecular Weight 510.6154 ChemAxon Monoisotopic Weight 510.304012314 ChemAxon SMILES CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C24H46O11 ChemAxon InChI InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16+,17-,18+,19+,20-,21+,22+,23+,24+/m0/s1 ChemAxon InChIKey InChIKey=NLEBIOOXCVAHBD-DAMKUWBJSA-N ChemAxon Polar Surface Area (PSA) 178.53 ChemAxon Refractivity 123.77 ChemAxon Polarizability 57.47 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 11.94 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936627 PubChem Substance 46504707 PDB LMU BE0000144 Retinoic acid receptor gamma Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Retinoic acid receptor gamma Involved in transcription factor activity This is a receptor for retinoic acid. This metabolite has profound effects on vertebrate development. Retinoic acid is a morphogen and is a powerful teratogen. This receptor controls cell function by directly regulating gene expression RARG 12q13 Nucleus None 7.52 50342.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9866 GenAtlas RARG GeneCards RARG GenBank Gene Database M24857 GenBank Protein Database 306887 IUPHAR 592 Guide to Pharmacology 108 UniProtKB P13631 UniProt Accession RARG_HUMAN RAR-gamma-1 >Retinoic acid receptor gamma-1 MATNKERLFAAGALGPGSGYPGAGFPFAFPGALRGSPPFEMLSPSFRGLGQPDLPKEMAS LSVETQSTSSEEMVPSSPSPPPPPRVYKPCFVCNDKSSGYHYGVSSCEGCKGFFRRSIQK NMVYTCHRDKNCIINKVTRNRCQYCRLQKCFEVGMSKEAVRNDRNKKKKEVKEEGSPDSY ELSPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIK IVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMH NAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEA LRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLENPE MFEDDSSQPGPHPNASSEDEVPGGQGKGGLKSPA >1365 bp ATGGCCACCAATAAGGAGCGACTCTTTGCGGCTGGTGCCCTGGGGCCTGGATCTGGCTAC CCAGGGGCAGGTTTCCCCTTCGCCTTCCCAGGGGCACTCAGGGGGTCTCCGCCTTTCGAG ATGCTGAGCCCTAGCTTCCGGGGCCTGGGCCAGCCTGACCTCCCCAAGGAGATGGCCTCT CTGTCGGTGGAGACACAGAGCACCAGCTCAGAGGAGATGGTGCCAAGCTCGCCCTCGCCC CCTCCGCCTCCTCGGGTCTACAAGCCATGCTTCGTGTGCAATGACAAGTCCTCTGGCTAC CACTATGGGGTCAGCTCTTGTGAAGGCTGCAAGGGCTTCTTTCGCCGAAGCATCCAGAAG AACATGGTGTACACGTGTCACCGCGACAAAAACTGTATCATCAACAAGGTGACCAGGAAT CGCTGCCAGTACTGCCGGCTACAGAAGTGCTTCGAAGTGGGCATGTCCAAGGAAGCTGTG CGAAATGACCGGAACAAGAAGAAGAAAGAGGTGAAGGAAGAAGGGTCACCTGACAGCTAT GAGCTGAGCCCTCAGTTAGAAGAGCTCATCACCAAGGTCAGCAAAGCCCATCAGGAGACT TTCCCCTCGCTCTGCCAGCTGGGCAAGTATACCACGAACTCCAGTGCAGACCACCGCGTG CAGCTGGATCTGGGGCTGTGGGACAAGTTCAGTGAGCTGGCTACCAAGTGCATCATCAAG ATCGTGGAGTTTGCCAAGCGGTTGCCTGGCTTTACAGGGCTCAGCATTGCTGACCAGATC ACTCTGCTCAAAGCTGCCTGCCTAGATATCCTGATGCTGCGTATCTGCACAAGGTACACC CCAGAGCAGGACACCATGACCTTCTCCGACGGGCTGACCCTGAACCGGACCCAGATGCAC AATGCCGGCTTCGGGCCCCTCACAGACCTTGTCTTTGCCTTTGCTGGGCAGCTCCTGCCC CTGGAGATGGATGACACCGAGACAGGGCTGCTCAGCGCCATCTGCCTCATCTGCGGAGAC CGCATGGACCTGGAGGAGCCCGAAAAAGTGGACAAGCTGCAGGAGCCACTGCTGGAAGCC CTGAGGCTGTACGCCCGGCGCCGGCGGCCCAGCCAGCCCTACATGTTCCCAAGGATGCTA ATGAAAATCACCGACCTCCGGGGCATCAGCACTAAGGGAGCTGAAAGGGCCATTACTCTG AAGATGGAGATTCCAGGCCCGATGCCTCCCTTAATCCGAGAGATGCTGGAGAACCCTGAA ATGTTTGAGGATGACTCCTCGCAGCCTGGTCCCCACCCCAATGCCTCTAGCGAGGATGAG GTTCCTGGGGGCCAGGGCAAAGGGGGCCTGAAGTCCCCAGCCTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function retinoic acid receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE CYMAL-5 logP 0.28 ALOGPS logS -2 ALOGPS Water Solubility 4.92e+00 g/l ALOGPS logP -0.25 ChemAxon IUPAC Name (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-[(5-cyclohexylpentyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name cymal-5 ChemAxon Molecular Weight 494.573 ChemAxon Monoisotopic Weight 494.272712186 ChemAxon SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C23H42O11 ChemAxon InChI InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 ChemAxon InChIKey InChIKey=RVTGFZGNOSKUDA-ZNGNCRBCSA-N ChemAxon Polar Surface Area (PSA) 178.53 ChemAxon Refractivity 117.31 ChemAxon Polarizability 53.29 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 11.94 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5327073 PubChem Substance 46507595 PDB CM5 BE0003549 Cytochrome P450 2B6 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome P450 2B6 Secondary metabolites biosynthesis, transport and catabolism Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics CYP2B6 19q13.2 Endoplasmic reticulum membrane None 8.44 56277.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2615 GeneCards CYP2B6 GenBank Gene Database M29874 GenBank Protein Database 181296 UniProtKB P20813 UniProt Accession CP2B6_HUMAN CYPIIB6 P450 IIB1 >Cytochrome P450 2B6 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFRE KYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNR WKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIIC SIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQE INAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGT ETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFS DLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGAL KKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKI PPTYQIRFLPR >1476 bp ATGGAACTCAGCGTCCTCCTCTTCCTTGCACTCCTCACAGGACTCTTGCTACTCCTGGTT CAGCGCCACCCTAACACCCATGACCGCCTCCCACCAGGGCCCCGCCCTCTGCCCCTTTTG GGAAACCTTCTGCAGATGGATAGAAGAGGCCTACTCAAATCCTTTCTGAGGTTCCGAGAG AAATATGGGGACGTCTTCACGGTACACCTGGGACCGAGGCCCGTGGTCATGCTGTGTGGA GTAGAGGCCATACGGGAGGCCCTTGTGGACAAGGCTGAGGCCTTCTCTGGCCGGGGAAAA ATCGCCATGGTCGACCCATTCTTCCGGGGATATGGTGTGATCTTTGCCAATGGAAACCGC TGGAAGGTGCTTCGGCGATTCTCTGTGACCACTATGAGGGACTTCGGGATGGGAAAGCGG AGTGTGGAGGAGCGGATTCAGGAGGAGGCTCAGTGTCTGATAGAGGAGCTTCGGAAATCC AAGGGGGCCCTCATGGACCCCACCTTCCTCTTCCAGTCCATTACCGCCAACATCATCTGC TCCATCGTCTTTGGAAAACGATTCCACTACCAAGATCAAGAGTTCCTGAAGATGCTGAAC TTGTTCTACCAGACTTTTTCACTCATCAGCTCTGTATTCGGCCAGCTGTTTGAGCTCTTC TCTGGCTTCTTGAAATACTTTCCTGGGGCACACAGGCAAGTTTACAAAAACCTGCAGGAA ATCAATGCTTACATTGGCCACAGTGTGGAGAAGCACCGTGAAACCCTGGACCCCAGCGCC CCCAAGGACCTCATCGACACCTACCTGCTCCACATGGAAAAAGAGAAATCCAACGCACAC AGTGAATTCAGCCACCAGAACCTCAACCTCAACACGCTCTCGCTCTTCTTTGCTGGCACT GAGACCACCAGCACCACTCTCCGCTACGGCTTCCTGCTCATGCTCAAATACCCTCATGTT GCAGAGAGAGTCTACAGGGAGATTGAACAGGTGATTGGCCCACATCGCCCTCCAGAGCTT CATGACCGAGCCAAAATGCCATACACAGAGGCAGTCATCTATGAGATTCAGAGATTTTCC GACCTTCTCCCCATGGGTGTGCCCCACATTGTCACCCAACACACCAGCTTCCGAGGGTAC ATCATCCCCAAGGACACAGAAGTATTTCTCATCCTGAGCACTGCTCTCCATGACCCACAC TACTTTGAAAAACCAGACGCCTTCAATCCTGACCACTTTCTGGATGCCAATGGGGCACTG AAAAAGACTGAAGCTTTTATCCCCTTCTCCTTAGGGAAGCGGATTTGTCTTGGTGAAGGC ATCGCCCGTGCGGAATTGTTCCTCTTCTTCACCACCATCCTCCAGAACTTCTCCATGGCC AGCCCCGTGGCCCCAGAAGACATCGATCTGACACCCCAGGAGTGTGGTGTGGGCAAAATA CCCCCAACATACCAGATCCGCTTCCTGCCCCGCTGA PF00067 p450 function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds C-glycosyl Compounds Hexoses Fatty Alcohols Oxanes Tetrahydrofurans Oxolanes Secondary Alcohols 1,2-Diols Polyamines Acetals Primary Alcohols fatty alcohol oxane saccharide monosaccharide tetrahydrofuran oxolane polyol 1,2-diol secondary alcohol primary alcohol polyamine acetal ether alcohol logP -0.81 ALOGPS logS -1.5 ALOGPS Water Solubility 1.50e+01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 454.5091 ChemAxon Monoisotopic Weight 454.241412058 ChemAxon SMILES CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C20H38O11 ChemAxon InChI InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1 ChemAxon InChIKey InChIKey=IMFJFQAURAFEAH-WXZRAZJNSA-N ChemAxon Polar Surface Area (PSA) 189.53 ChemAxon Refractivity 105.59 ChemAxon Polarizability 47.33 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 11.85 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936281 PubChem Substance 46507361 ChemSpider 2610458 PDB SUM BE0000952 Alpha-1-antitrypsin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alpha-1-antitrypsin Involved in serine-type endopeptidase inhibitor activity Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin SERPINA1 14q32.1 Secreted protein None 5.31 46737.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8941 GenAtlas SERPINA1 GeneCards SERPINA1 GenBank Gene Database K01396 GenBank Protein Database 177829 UniProtKB P01009 UniProt Accession A1AT_HUMAN Alpha-1 protease inhibitor Alpha-1- antiproteinase Alpha-1-antitrypsin precursor >Alpha-1-antitrypsin precursor MPSSVSWGILLLAGLCCLVPVSLAEDPQGDAAQKTDTSHHDQDHPTFNKITPNLAEFAFS LYRQLAHQSNSTNIFFSPVSIATAFAMLSLGTKADTHDEILEGLNFNLTEIPEAQIHEGF QELLRTLNQPDSQLQLTTGNGLFLSEGLKLVDKFLEDVKKLYHSEAFTVNFGDTEEAKKQ INDYVEKGTQGKIVDLVKELDRDTVFALVNYIFFKGKWERPFEVKDTEEEDFHVDQVTTV KVPMMKRLGMFNIQHCKKLSSWVLLMKYLGNATAIFFLPDEGKLQHLENELTHDIITKFL ENEDRRSASLHLPKLSITGTYDLKSVLGQLGITKVFSNGADLSGVTEEAPLKLSKAVHKA VLTIDEKGTEAAGAMFLEAIPMSIPPEVKFNKPFVFLMIEQNTKSPLFMGKVVNPTQK >1257 bp ATGCCGTCTTCTGTCTCGTGGGGCATCCTCCTGCTGGCAGGCCTGTGCTGCCTGGTCCCT GTCTCCCTGGCTGAGGATCCCCAGGGAGATGCTGCCCAGAAGACAGATACATCCCACCAT GATCAGGATCACCCAACCTTCAACAAGATCACCCCCAACCTGGCTGAGTTCGCCTTCAGC CTATACCGCCAGCTGGCACACCAGTCCAACAGCACCAATATCTTCTTCTCCCCAGTGAGC ATCGCTACAGCCTTTGCAATGCTCTCCCTGGGGACCAAGGCTGACACTCACGATGAAATC CTGGAGGGCCTGAATTTCAACCTCACGGAGATTCCGGAGGCTCAGATCCATGAAGGCTTC CAGGAACTCCTCCGTACCCTCAACCAGCCAGACAGCCAGCTCCAGCTGACCACCGGCAAT GGCCTGTTCCTCAGCGAGGGCCTGAAGCTAGTGGATAAGTTTTTGGAGGATGTTAAAAAG TTGTACCACTCAGAAGCCTTCACTGTCAACTTCGGGGACACCGAAGAGGCCAAGAAACAG ATCAACGATTACGTGGAGAAGGGTACTCAAGGGAAAATTGTGGATTTGGTCAAGGAGCTT GACAGAGACACAGTTTTTGCTCTGGTGAATTACATCTTCTTTAAAGGCAAATGGGAGAGA CCCTTTGAAGTCAAGGACACCGAGGAAGAGGACTTCCACGTGGACCAGGTGACCACCGTG AAGGTGCCTATGATGAAGCGTTTAGGCATGTTTAACATCCAGCACTGTAAGAAGCTGTCC AGCTGGGTGCTGCTGATGAAATACCTGGGCAATGCCACCGCCATCTTCTTCCTGCCTGAT GAGGGGAAACTACAGCACCTGGAAAATGAACTCACCCACGATATCATCACCAAGTTCCTG GAAAATGAAGACAGAAGGTCTGCCAGCTTACATTTACCCAAACTGTCCATTACTGGAACC TATGATCTGAAGAGCGTCCTGGGTCAACTGGGCATCACTAAGGTCTTCAGCAATGGGGCT GACCTCTCCGGGGTCACAGAGGAGGCACCCCTGAAGCTCTCCAAGGCCGTGCATAAGGCT GTGCTGACCATCGACGAGAAAGGGACTGAAGCTGCTGGGGCCATGTTTTTAGAGGCCATA CCCATGTCTATCCCCCCCGAGGTCAAGTTCAACAAACCCTTTGTCTTCTTAATGATTGAA CAAAATACCAAGTCTCCCCTCTTCATGGGAAAAGTGGTGAATCCCACCCAAAAATAA PF00079 Serpin function protease inhibitor activity function endopeptidase inhibitor activity function serine-type endopeptidase inhibitor activity function enzyme regulator activity function enzyme inhibitor activity "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Amino Sugars Oxanes Secondary Alcohols 1,2-Aminoalcohols Primary Alcohols Polyamines Acetals Monoalkylamines amino sugar monosaccharide oxane saccharide secondary alcohol 1,2-aminoalcohol primary alcohol ether polyamine acetal amine primary aliphatic amine alcohol primary amine organonitrogen compound logP -0.48 ALOGPS logS -0.86 ALOGPS Water Solubility 3.61e+01 g/l ALOGPS logP -0.18 ChemAxon IUPAC Name (2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol ChemAxon Molecular Weight 263.3306 ChemAxon Monoisotopic Weight 263.173272915 ChemAxon SMILES [H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C12H25NO5 ChemAxon InChI InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1 ChemAxon InChIKey InChIKey=MSXUDXAZMKOOST-YBXAARCKSA-N ChemAxon Polar Surface Area (PSA) 105.17 ChemAxon Refractivity 65.41 ChemAxon Polarizability 29.37 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.67 ChemAxon pKa (strongest basic) 8.81 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448295 PubChem Substance 99443828 ChemSpider 395137 PDB AIG BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Amino Sugars Oxanes Secondary Alcohols 1,2-Aminoalcohols Primary Alcohols Polyamines Acetals Monoalkylamines amino sugar monosaccharide oxane saccharide secondary alcohol 1,2-aminoalcohol primary alcohol ether polyamine acetal amine primary aliphatic amine alcohol primary amine organonitrogen compound logP 0.51 ALOGPS logS -1.5 ALOGPS Water Solubility 1.00e+01 g/l ALOGPS logP 0.71 ChemAxon IUPAC Name (2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-(octyloxy)oxane-3,5-diol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-(octyloxy)oxane-3,5-diol ChemAxon Molecular Weight 291.3838 ChemAxon Monoisotopic Weight 291.204573043 ChemAxon SMILES [H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C14H29NO5 ChemAxon InChI InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1 ChemAxon InChIKey InChIKey=HABUHWBZDNZBSI-MBJXGIAVSA-N ChemAxon Polar Surface Area (PSA) 105.17 ChemAxon Refractivity 74.61 ChemAxon Polarizability 33.61 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.67 ChemAxon pKa (strongest basic) 8.81 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448297 PubChem Substance 99443849 ChemSpider 395139 PDB AOG BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP -0.43 ALOGPS logS -0.35 ALOGPS Water Solubility 1.12e+02 g/l ALOGPS logP -0.52 ChemAxon IUPAC Name (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(pentyloxy)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name O1-pentyl-mannose ChemAxon Molecular Weight 250.2888 ChemAxon Monoisotopic Weight 250.141638436 ChemAxon SMILES CCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C11H22O6 ChemAxon InChI InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1 ChemAxon InChIKey InChIKey=RYIWDDCNJPSPRA-HHKYUTTNSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 59.15 ChemAxon Polarizability 26.68 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936458 PubChem Substance 46507725 ChemSpider 101757 PDB OPM BE0001890 Cyanovirin-N Nostoc ellipsosporum # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cyanovirin-N Unknown None 4.69 11013.0 Nostoc ellipsosporum UniProtKB P81180 UniProt Accession CVN_NOSEL CV-N >Cyanovirin-N LGKFSQTCYNSAIQGSVLTSTCERTNGGYNTSSIDLNSVIENVDGSLKWQPSNFIETCRN TQLAGSSELAAECKTRAQQFVSTKINLDDHIANIDGTLKYE PF08881 CNVH "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 0.14 ALOGPS logS -0.67 ALOGPS Water Solubility 5.70e+01 g/l ALOGPS logP -0.076 ChemAxon IUPAC Name (2R,3R,4S,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 264.3154 ChemAxon Monoisotopic Weight 264.1572885 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C12H24O6 ChemAxon InChI InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1 ChemAxon InChIKey InChIKey=JVAZJLFFSJARQM-YBXAARCKSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 63.75 ChemAxon Polarizability 28.02 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447027 PubChem Substance 46505303 ChemSpider 394237 PDB BHG BE0000214 Histo-blood group ABO system transferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0003854 Cytochrome c1, heme protein, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c1, heme protein, mitochondrial Energy production and conversion This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain CYC1 8q24.3 Mitochondrion inner membrane 292-306 9.25 35389.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2579 GeneCards CYC1 GenBank Gene Database M16597 GenBank Protein Database 181238 UniProtKB P08574 UniProt Accession CY1_HUMAN Complex III subunit 4 Complex III subunit IV Cytochrome b-c1 complex subunit 4 Cytochrome c-1 Ubiquinol-cytochrome-c reductase complex cytochrome c1 subunit >Cytochrome c1, heme protein, mitochondrial MAAAAASLRGVVLGPRGAGLPGARARGLLCSARPGQLPLRTPQAVALSSKSGLSRGRKVM LSALGMLAAGGAGLAVALHSAVSASDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQV CASCHSMDFVAYRHLVGVCYTEDEAKELAAEVEVQDGPNEDGEMFMRPGKLFDYFPKPYP NSEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQ AIAMAPPIYTDVLEFDDGTPATMSQIAKDVCTFLRWASEPEHDHRKRMGLKMLMMMALLV PLVYTIKRHKWSVLKSRKLAYRPPK PF02167 Cytochrom_C1 component cell component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane component mitochondrial electron transport chain function transporter activity function electron transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0000938 Cytochrome b Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis MT-CYB - None 8.22 42730.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7427 GenAtlas MT-CYB GeneCards MT-CYB GenBank Gene Database V00662 GenBank Protein Database 13016 UniProtKB P00156 UniProt Accession CYB_HUMAN >Cytochrome b MTPMRKINPLMKLINHSFIDLPTPSNISAWWNFGSLLGACLILQITTGLFLAMHYSPDAS TAFSSIAHITRDVNYGWIIRYLHANGASMFFICLFLHIGRGLYYGSFLYSETWNIGIILL LATMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTDLVQWIWGGYSVDSPTLTRFFT FHFILPFIIAALATLHLLFLHETGSNNPLGITSHSDKITFHPYYTIKDALGLLLFLLSLM TLTLFSPDLLGDPDNYTLANPLNTPPHIKPEWYFLFAYTILRSVPNKLGGVLALLLSILI LAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFT TILILMPTISLIENKMLKWA >1140 bp ATGACCCCAATACGCAAAATTAACCCCCTAATAAAATTAATTAACCACTCATTCATCGAC CTCCCCACCCCATCCAACATCTCCGCATGATGAAACTTCGGCTCACTCCTTGGCGCCTGC CTGATCCTCCAAATCACCACAGGACTATTCCTAGCCATGCACTACTCACCAGACGCCTCA ACCGCCTTTTCATCAATCGCCCACATCACTCGAGACGTAAATTATGGCTGAATCATCCGC TACCTTCACGCCAATGGCGCCTCAATATTCTTTATCTGCCTCTTCCTACACATCGGGCGA GGCCTATATTACGGATCATTTCTCTACTCAGAAACCTGAAACATCGGCATTATCCTCCTG CTTGCAACTATAGCAACAGCCTTCATAGGCTATGTCCTCCCGTGAGGCCAAATATCATTC TGAGGGGCCACAGTAATTACAAACTTACTATCCGCCATCCCATACATTGGGACAGACCTA GTTCAATGAATCTGAGGAGGCTACTCAGTAGACAGTCCCACCCTCACACGATTCTTTACC TTTCACTTCATCTTGCCCTTCATTATTGCAGCCCTAGCAACACTCCACCTCCTATTCTTG CACGAAACGGGATCAAACAACCCCCTAGGAATCACCTCCCATTCCGATAAAATCACCTTC CACCCTTACTACACAATCAAAGACGCCCTCGGCTTACTTCTCTTCCTTCTCTCCTTAATG ACATTAACACTATTCTCACCAGACCTCCTAGGCGACCCAGACAATTATACCCTAGCCAAC CCCTTAAACACCCCTCCCCACATCAAGCCCGAATGATATTTCCTATTCGCCTACACAATT CTCCGATCCGTCCCTAACAAACTAGGAGGCGTCCTTGCCCTATTACTATCCATCCTCATC CTAGCAATAATCCCCATCCTCCATATATCCAAACAACAAAGCATAATATTTCGCCCACTA AGCCAATCACTTTATTGACTCCTAGCCGCAGACCTCCTCATTCTAACCTGAATCGGAGGA CAACCAGTAAGCTACCCTTTTACCATCATTGGACAAGTAGCATCCGTACTATACTTCACA ACAATCCTAATCCTAATACCAACTATCTCCCTAATTGAAAACAAAATACTCAAATGGGCC PF00032 Cytochrom_B_C PF00033 Cytochrom_B_N component cell component membrane function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0001005 Cytochrome b-c1 complex subunit 1, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 1, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRC1 3p21.3 Mitochondrion; mitochondrial inner membrane None 6.32 52646.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12585 GenAtlas UQCRC1 GeneCards UQCRC1 GenBank Gene Database L16842 GenBank Protein Database 515634 UniProtKB P31930 UniProt Accession QCR1_HUMAN Core I protein EC 1.10.2.2 Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor >Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor MAASVVCRAATAGAQVLLRARRSPALLRTPALRSTATFAQALQFVPETQVSLLDNGLRVA SEQSSQPTCTVGVWIDVGSRFETEKNNGAGYFLEHLAFKGTKNRPGSALEKEVESMGAHL NAYSTREHTAYYIKALSKDLPKAVELLGDIVQNCSLEDSQIEKERDVILREMQENDASMR DVVFNYLHATAFQGTPLAQAVEGPSENVRKLSRADLTEYLSTHYKAPRMVLAAAGGVEHQ QLLDLAQKHLGGIPWTYAEDAVPTLTPCRFTGSEIRHRDDALPFAHVAIAVEGPGWASPD NVALQVANAIIGHYDCTYGGGVHLSSPLASGAVANKLCQSFQTFSICYAETGLLGAHFVC DRMKIDDMMFVLQGQWMRLCTSATESEVARGKNILRNALVSHLDGTTPVCEDIGRSLLTY GRRIPLAEWESRIAEVDASVVREICSKYIYDQCPAVAGYGPIEQLPDYNRIRSGMFWLRF >1443 bp ATGGCGGCGTCCGTGGTCTGTCGGGCCGCTACCGCCGGGGCACAAGTGCTATTGCGCGCC CGCCGCTCGCCGGCCCTGCTGCGGACGCCAGCCTTGCGGAGTACGGCAACCTTCGCTCAG GCGCTCCAGTTCGTGCCGGAGACGCAGGTTAGCCTGCTGGACAACGGCCTGCGTGTGGCC TCCGAGCAGTCCTCTCAGCCCACTTGCACGGTGGGAGTGTGGATTGATGTTGGCAGCCGT TTTGAGACTGAGAAGAATAATGGGGCAGGCTACTTTTTGGAGCATCTGGCTTTCAAGGGA ACAAAGAATCGGCCTGGCAGTGCCCTGGAGAAGGAGGTGGAGAGCATGGGGGCCCATCTT AATGCCTACAGCACCCGGGAGCACACAGCTTACTACATCAAGGCGCTGTCCAAGGATCTG CCGAAAGCTGTGGAGCTCCTGGGTGACATTGTGCAGAACTGTAGTCTGGAAGACTCACAG ATTGAGAAGGAACGTGATGTGATCCTGCGGGAGATGCAGGAGAATGATGCATCTATGCGA GATGTGGTCTTTAACTACCTGCATGCCACAGCATTCCAGGGCACACCTCTAGCCCAGGCT GTGGAGGGGCCCAGTGAGAATGTCAGGAAGCTGTCTCGTGCAGACTTGACCGAGTACCTC AGCACACATTACAAGGCCCCTCGAATGGTGCTGGCAGCAGCTGGAGGAGTGGAGCACCAG CAACTGTTAGACCTCGCCCAGAAGCACCTCGGTGGCATCCCATGGACATATGCAGAGGAC GCTGTGCCCACTCTTACTCCATGCCGCTTCACTGGCAGTGAGATCCGCCACCGTGATGAT GCTCTACCTTTTGCCCACGTGGCCATTGCAGTAGAGGGTCCTGGCTGGGCCAGCCCGGAC AGTGTGGCCTTGCAAGTGGCCAATGCCATCATCGGCCACTATGACTGCACTTATGGTGGT GGCGTGCACCTGTCCAGCCCACTGGCTTCAGGTGCTGTGGCCAACAAGCTATGCCAGAGT TTCCAGACCTTCAGCATCTGCTATGCAGAGACGGGCTTGCTGGGTGCACACTTTGTCTGT GACCGAATGAAAATCGATGACATGATGTTCGTCCTGCAAGGGCAGTGGATGCGCCTGTGT ACCAGTGCCACGGAGAGTGAGGTGGCCCGGGGCAAAAACATCCTCAGAAATGCCCTGGTA TCTCATCTAGATGGCACTACTCCTGTGTGTGAGGACATCGGACGCAGCCTCCTGACCTAT GGCCGCCGCATCCCCCTGGCTGAATGGGAAAGCCGGATTGCGGAGGTGGATGCCAGTGTG GTACGTGAGATCTGCTCCAAGTACATCTATGACCAGTGCCCAGCAGTGGCTGGATATGGC CCCATTGAGCAGCTCCCAGACTACAACCGGATCCGTAGCGGCATGTTCTGGCTGCGCTTC TAG PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism BE0003855 Cytochrome b-c1 complex subunit 2, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 2, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required for the assembly of the complex UQCRC2 16p12 Mitochondrion inner membrane None 8.92 48442.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12586 GeneCards UQCRC2 GenBank Gene Database J04973 GenBank Protein Database 180928 UniProtKB P22695 UniProt Accession QCR2_HUMAN Complex III subunit 2 Core protein II Ubiquinol-cytochrome-c reductase complex core protein 2 >Cytochrome b-c1 complex subunit 2, mitochondrial MKLLTRAGSFSRFYSLKVAPKVKATAAPAGAPPQPQDLEFTKLPNGLVIASLENYSPVSR IGLFIKAGSRYEDFSNLGTTHLLRLTSSLTTKGASSFKITRGIEAVGGKLSVTATRENMA YTVECLRGDVDILMEFLLNVTTAPEFRRWEVADLQPQLKIDKAVAFQNPQTHVIENLHAA AYRNALANPLYCPDYRIGKVTSEELHYFVQNHFTSARMALIGLGVSHPVLKQVAEQFLNM RGGLGLSGAKANYRGGEIREQNGDSLVHAAFVAESAVAGSAEANAFSVLQHVLGAGPHVK RGSNTTSHLHQAVAKATQQPFDVSAFNASYSDSGLFGIYTISQATAAGDVIKAAYNQVKT IAQGNLSNTDVQAAKNKLKAGYLMSVESSECFLEEVGSQALVAGSYMPPSTVLQQIDSVA NADIINAAKKFVSGQKSMAASGNLGHTPFVDEL >1362 bp ATGAAGCTACTAACCAGAGCCGGCTCTTTCTCGAGATTTTATTCCCTCAAAGTTGCCCCC AAAGTTAAAGCCACAGCTGCGCCTGCAGGAGCACCGCCACAACCTCAGGACCTTGAGTTT ACCAAGTTACCAAATGGCTTGGTGATTGCTTCTTTGGAAAACTATTCTCCTGTATCAAGA ATTGGTTTGTTCATTAAAGCAGGCAGTAGATATGAGGACTTCAGCAATTTAGGAACCACC CATTTGCTGCGTCTTACATCCAGTCTGACGACAAAAGGAGCTTCATCTTTCAAGATAACC CGTGGAATTGAAGCAGTTGGTGGCAAATTAAGTGTGACCGCAACAAGGGAAAACATGGCT TATACTGTGGAATGCCTGCGGGGTGATGTTGATATTCTAATGGAGTTCCTGCTCAATGTC ACCACAGCACCAGAATTTCGTCGTTGGGAAGTAGCTGACCTTCAGCCTCAGCTAAAGATT GACAAAGCTGTGGCCTTTCAGAATCCGCAGACTCATGTCATTGAAAATTTGCATGCAGCA GCTTACCAGAATGCCTTGGCTAATCCCTTGTATTGTCCTGACTATAGGATTGGAAAAGTG ACATCAGAGGAGTTACATTACTTCGTTCAGAACCATTTCACAAGTGCAAGAATGGCTTTG ATTGGACTTGGTGTGAGTCATCCTGTTCTAAAGCAAGTTGCTGAACAGTTTCTCAACATG AGGGGTGGGCTTGGTTTATCTGGTGCAAAGGCCAACTACCGTGGAGGTGAAATCCGAGAA CAGAATGGAGACAGTCTTGTCCATGCTGCTTTTGTAGCAGAAAGTGCTGTCGCGGGAAGT GCAGAGGCAAATGCATTTAGTGTTCTTCAGCATGTCCTCGGTGCTGGGCCACATGTCAAG AGGGGCAGCAACACCACCAGCCATCTGCACCAGGCTGTTGCCAAGGCAACTCAGCAGCCA TTTGATGTTTCTGCATTTAATGCCAGTTACTCAGATTCTGGACTCTTTGGGATTTATACT ATCTCCCAGGCCACAGCTGCTGGAGATGTTATCAAGGCTGCCTATAATCAAGTAAAAAGA ATAGCTCAAGGAAACCTTTCCAACACAGATGTCCAAGCTGCCAAGAACAAGCTGAAAGCT GGATACCTAATGTCAGTGGAGTCTTCTGAGTGTTTCCTGGAAGAAGTCGGGTCCCAGGCT CTAGTTGCTGGTTCTTACATGCCACCATCCACAGTCCTTCAGCAGATTGATTCAGTGGCT AATGCTGATATCATAAATGCGGCAAAGAAGTTTGTTTCTGGCCAGAAGTCAATGGCAGCA AGTGGAAATTTGGGACATACACCTTTTGTTGATGAGTTGTAA PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function hydrolase activity function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003856 Cytochrome b-c1 complex subunit 6, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 6, mitochondrial Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRH 1p34.1 Mitochondrion inner membrane None 4.1 10738.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12590 GeneCards UQCRH GenBank Gene Database M36647 GenBank Protein Database 188565 UniProtKB P07919 UniProt Accession QCR6_HUMAN Complex III subunit 6 Complex III subunit VIII Cytochrome c1 non-heme 11 kDa protein Mitochondrial hinge protein Ubiquinol-cytochrome c reductase complex 11 kDa protein >Cytochrome b-c1 complex subunit 6, mitochondrial MGLEDEQKMLTESGDPEEEEEEEEELVDPLTTVREQCEQLEKCVKARERLELCDERVSSR SHTEEDCTEELFDFLHARDHCVAHKLFNNLK >276 bp ATGGGACTGGAGGACGAGCAAAAGATGCTTACCGAATCCGGAGATCCTGAGGAGGAGGAA GAGGAAGAGGAGGAATTAGTGGATCCCCTAACAACAGTGAGAGAGCAATGCGAGCAGTTG GAGAAATGTGTAAAGGCCCGGGAGCGGCTAGAGCTCTGTGATGAGCGTGATTCCTCTCGA TCACATACAGAAGAGGATTGCACGGAGGAGCTCTTTGACTTCTTGCATGCGAGGGACCAT TGCGTGGCCCACAAACTCTTTAACAACTTGAAATAA PF02320 UCR_hinge function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003857 Cytochrome b-c1 complex subunit 8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 8 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytochrome b, binds to ubiquinone UQCRQ 5q31.1 Mitochondrion inner membrane None 10.5 9906.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:29594 GeneCards UQCRQ GenBank Gene Database D50369 GenBank Protein Database 2605590 UniProtKB O14949 UniProt Accession QCR8_HUMAN Complex III subunit 8 Complex III subunit VIII Ubiquinol-cytochrome c reductase complex 9.5 kDa protein Ubiquinol-cytochrome c reductase complex ubiquinone-binding protein QP-C >Cytochrome b-c1 complex subunit 8 MGREFGNLTRMRHVISYSLSPFEQRAYPHVFTKGIPNVLRRIRESFFRVVPQFVVFYLIY TWGTEEFERSKRKNPAAYENDK >282 bp ATGGGCCGCGAGTTTGGGAATCTGACGCGGATGCGGCATGTGATCAGCTACAGCTTGTCA CCGTTCGAGCAGCGCGCCTATCCGCACGTCTTCACTAAAGGAATCCCCAATGTTCTGCGC CGCATTCGGGAGTCTTTCTTTCGCGTGGTGCCGCAGTTTGTAGTGTTTTATCTTATCTAC ACATGGGGGACTGAAGAGTTCGAGAGATCCAAGAGGAGGATCCAGCTGCCTATGAAAATG ACAAATGAGCAACGCATCCGGATGACGGTTCCCTGTCTCTGA PF02939 UcrQ function ubiquinol-cytochrome-c reductase activity function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003858 Cytochrome b-c1 complex subunit Rieske, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit Rieske, mitochondrial Energy production and conversion The transit peptide of the Rieske protein seems to form part of the bc1 complex and is considered to be the subunit 11/IX of that complex (By similarity) UQCRFS1 19q12-q13.1 Mitochondrion inner membrane None 8.46 29667.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12587 GeneCards UQCRFS1 GenBank Gene Database AK291134 GenBank Protein Database 158255704 UniProtKB P47985 UniProt Accession UCRI_HUMAN Complex III subunit 5 Complex III subunit IX Cytochrome b-c1 complex subunit 11 Rieske iron-sulfur protein RISP Ubiquinol-cytochrome c reductase 8 kDa protein Ubiquinol-cytochrome c reductase iron-sulfur subunit >Cytochrome b-c1 complex subunit Rieske, mitochondrial MLSVASRSGPFAPVLSATSRGVAGALRPLVQATVPATPEQPVLDLKRPFLSRESLSGQAV RRPLVASVGLNVPASVCYSHTDIKVPDFSEYRRLEVLDSTKSSRESSEARKGFSYLVTGV TTVGVAYAAKNAVTQFVSSMSASADVLALAKIEIKLSDIPEGKNMAFKWRGKPLFVRHRT QKEIEQEAAVELSQLRDPQHDLDRVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHG SHYDASGRIRLGPAPLNLEVPTYEFTSDDMVIVG >825 bp ATGTTGTCGGTAGCAGCCCGCTCGGGCCCGTTCGCGCCCGTCCTGTCGGCCACGTCCCGC GGGGTGGCGGGCGCGCTGCGGCCCTTGGTGCAGGCCACGGTGCCCGCCACCCCGGAGCAG CCTGTGTTGGACCTGAAGCGGCCCTTCCTCAGCCGGGAGTCGCTGAGCGGCCAGGCCGTG CGCCGGCCTTTGGTCGCCTCCGTGGGCCTCAATGTCCCTGCTTCTGTTTGTTATTCCCAC ACAGACATCAAGGTGCCTGACTTCTCTGAATACCGCCGCCTTGAAGTTTTAGATAGTACG AAGTCTTCAAGAGAAAGCAGCGAGGCTAGGAAAGGTTTCTCCTATTTGGTAACTGGAGTA ACTACTGTGGGTGTCGCATATGCTGCCAAGAATGCCGTCACCCAGTTCGTTTCCAGCATG AGTGCTTCTGCTGATGTGTTGGCCCTGGCGAAAATCGAAATCAAGTTATCCGATATTCCA GAAGGCAAGAACATGGCTTTCAAATGGAGAGGCAAACCCCTGTTTGTGCGTCATAGAACC CAGAAGGAAATTGAGCAGGAAGCTGCAGTTGAATTATCACAGTTGAGGGACCCACAGCAT GATCTAGATCGAGTAAAGAAACCTGAATGGGTTATCCTGATAGGTGTTTGCACTCATCTT GGCTGTGTACCCATTGCAAATGCAGGAGATTTTGGTGGTTATTACTGCCCTTGCCATGGG TCACACTATGATGCATCTGGCAGGATCAGATTGGGTCCTGCTCCTCTCAACCTTGAAGTC CCCACGTATGAGTTCACCAGTGACGATATGGTGATTGTTGGTTAA PF00355 Rieske PF09165 Ubiq-Cytc-red_N PF02921 UCR_TM component ubiquinol-cytochrome-c reductase complex component cell component membrane component protein complex function ubiquinol-cytochrome-c reductase activity function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0003860 Cytochrome b-c1 complex subunit 7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 7 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in redox-linked proton pumping UQCRB 8q22 Mitochondrion inner membrane None 9.23 13530.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12582 GeneCards UQCRB GenBank Gene Database X13585 GenBank Protein Database 37580 UniProtKB P14927 UniProt Accession QCR7_HUMAN Complex III subunit 7 Complex III subunit VII QP-C Ubiquinol-cytochrome c reductase complex 14 kDa protein >Cytochrome b-c1 complex subunit 7 MAGKQAVSASGKWLDGIRKWYYNAAGFNKLGLMRDDTIYEDEDVKEAIRRLPENLYNDRM FRIKRALDLNLKHQILPKEQWTKYEEENFYLEPYLKEVIRERKEREEWAKK >336 bp ATGGCTGGTAAGCAGGCCGTTTCAGCATCAGGCAAGTGGCTGGATGGTATTCGAAAATGG TATTACAATGCTGCAGGATTCAATAAACTGGGGTTAATGCGAGATGATACAATATACGAG GATGAAGATGTAAAAGAAGCCATAAGAAGACTTCCTGAGAACCTTTATAATGACAGGATG TTTCGCATTAAGAGGGCACTGGACCTGAACTTGAAGCATCAGATCTTGCCTAAAGAGCAG TGGACCAAATATGAAGAGGAAAATTTCTACCTTGAACCGTATCTGAAAGAGGTTATTCGG GAAAGAAAAGAAAGAGAAGAATGGGCAAAGAAGTAA PF02271 UCR_14kD function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003861 Cytochrome b-c1 complex subunit 9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 9 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytochrome c1 (By similarity) UQCR10 22cen-q12.3 Mitochondrion inner membrane (By similarity) None 9.97 7308.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30863 GeneCards UQCR10 GenBank Gene Database AB028598 GenBank Protein Database 12081913 UniProtKB Q9UDW1 UniProt Accession QCR9_HUMAN Complex III subunit 9 Complex III subunit X Cytochrome c1 non-heme 7 kDa protein Ubiquinol-cytochrome c reductase complex 7.2 kDa protein >Cytochrome b-c1 complex subunit 9 MAAATLTSKLYSLLFRRTSTFALTIIVGVMFFERAFDQGADAIYDHINEGKLWKHIKHKY ENK >192 bp ATGGCGGCCGCGACGTTGACTTCGAAATTGTACTCCCTGCTGTTCCGCAGGACCTCCACC TTCGCCCTCACCATCATCGTGGGCGTCATGTTCTTCGAGCGCGCCTTCGATCAAGGCGCG GACGCTATCTACGACCACATCAACGAGGGGAAGCTGTGGAAACACATCAAGCACAAGTAT GAGAACAAGTAG PF05365 UCR_UQCRX_QCR9 component envelope component organelle envelope component mitochondrial envelope function transporter activity function ubiquinol-cytochrome-c reductase activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process mitochondrial electron transport, ubiquinol to cytochrome c BE0000176 Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Energy production and conversion SDHA 5p15 Mitochondrion; mitochondrial inner membrane None 7.41 72692.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10680 GenAtlas SDHA GeneCards SDHA GenBank Gene Database D30648 GenBank Protein Database 506338 UniProtKB P31040 UniProt Accession DHSA_HUMAN EC 1.3.5.1 Flavoprotein subunit of complex II Fp Succinate dehydrogenase flavoprotein subunit, mitochondrial precursor >Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial precursor MSGVRGLSRLLSARRLALAKAWPTVLQTGTRGFHFTVDGNKRASAKVSDSISAQYPVVDH EFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWR WHFYDTVKGSDWLGDQDAIHYMTEQAPAAVVELENYGMPFSRTEDGKIYQRAFGGQSLKF GKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIE DGSIHRIRAKNTVVATGGYGRTYFSCTSAHTSTGDGTAMITRAGLPCQDLEFVQFHPTGI YGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPE KDHVYLQLHHLPPEQLATRLPGISETAMIFAGVDVTKEPIPVLPTVHYNMGGIPTNYKGQ VLRHVNGQDQIVPGLYACGEAACASVHGANRLGANSLLDLVVFGRACALSIEESCRPGDK VPPIKPNAGEESVMNLDKLRFADGSIRTSELRLSMQKSMQNHAAVFRVGSVLQEGCGKIS KLYGDLKHLKTFDRGMVWNTDLVETLELQNLMLCALQTIYGAEARKESRGAHAREDYKVR IDEYDYSKPIQGQQKKPFEEHWRKHTLSYVDVGTGKVTLEYRPVIDKTLNEADCATVPPA IRSY >1995 bp ATGTCGGGGGTCCGGGGCCTGTCGCGGCTGCTGAGCGCTCGGCGCCTGGCGCTGGCCAAG GCGTGGCCAACAGTGTTGCAAACAGGAACCCGAGGTTTTCACTTCACTGTTGATGGGAAC AAGAGGGCATCTGCTAAAGTTTCAGATTCCATTTCTGCTCAGTATCCAGTAGTGGATCAT GAATTTGATGCAGTGGTGGTAGGCGCTGGAGGGGCAGGCTTGCGAGCTGCATTTGGCCTT TCTGAGGCAGGGTTTAATACAGCATGTGTTACCAAGCTGTTTCCTACCAGGTCACACACT GTTGCAGCACAGGGAGGAATCAATGCTGCTCTGGGGAACATGGAGGAGGACAACTGGAGG TGGCATTTCTACGACACCGTGAAGGGCTCCGACTGGCTGGGGGACCAGGATGCCATCCAC TACATGACGGAGCAGGCCCCCGCCGCCGTGGTCGAGCTAGAAAATTATGGCATGCCGTTT AGCAGAACTGAAGATGGGAAGATTTATCAGCGTGCATTTGGTGGACAGAGCCTCAAGTTT GGAAAGGGCGGGCAGGCCCATCGGTGCTGCTGTGTGGCTGATCGGACTGGCCACTCGCTA TTGCACACCTTATATGGACGGTCTCTGCGATATGATACCAGCTATTTTGTGGAGTATTTT GCCTTGGATCTCCTGATGGAGAACGGGGAGTGCCGTGGTGTCATCGCACTGTGCATAGAG GACGGGTCCATCCATCGCATAAGAGCAAAGAACACTGTTGTTGCCACAGGAGGCTACGGG CGCACCTACTTCAGCTGCACGTCTGCCCACACCAGCACTGGCGACGGCACGGCCATGATC ACCAGGGCAGGCCTTCCTTGCCAGGACCTAGAGTTTGTTCAGTTCCACCCTACAGGCATA TATGGTGCTGGTTGTCTCATTACGGAAGGATGTCGTGGAGAGGGAGGCATTCTCATTAAC AGTCAAGGCGAAAGGTTTATGGAGCGATACGCCCCTGTCGCGAAGGACCTGGCGTCTAGA GATGTGGTGTCTCGGTCCATGACTCTGGAGATCCGAGAAGGAAGAGGCTGTGGCCCTGAG AAAGATCACGTCTACCTGCAGCTGCACCACCTACCTCCAGAGCAGCTGGCCACGCGCCTG CCTGGCATTTCAGAGACAGCCATGATCTTCGCTGGCGTGGACGTCACGAAGGAGCCGATC CCTGTCCTCCCCACCGTGCATTATAACATGGGCGGCATTCCCACCAACTACAAGGGGCAG GTCCTGAGGCACGTGAATGGCCAGGATCAGATTGTGCCCGGCCTGTACGCCTGTGGGGAG GCCGCCTGTGCCTCGGTACATGGTGCCAACCGCCTCGGGGCAAACTCGCTCTTGGACCTG GTTGTCTTTGGTCGGGCATGTGCCCTGAGCATCGAAGAGTCATGCAGGCCTGGAGATAAA GTCCCTCCAATTAAACCAAACGCTGGGGAAGAATCTGTCATGAATCTTGACAAATTGAGA TTTGCTGATGGAAGCATAAGAACATCGGAACTGCGACTCAGCATGCAGAAGTCAATGCAA AATCATGCTGCCGTGTTCCGTGTGGGAAGCGTGTTGCAAGAAGGTTGTGGGAAAATCAGC AAGCTCTATGGAGACCTAAAGCACCTGAAGACGTTCGACCGGGGAATGGTCTGGAACACG GACCTGGTGGAGACCCTGGAGCTGCAGAACCTGATGCTGTGTGCGCTGCAGACCATCTAC GGAGCAGAGGCACGGAAGGAGTCACGGGGCGCGCATGCCAGGGAAGACTACAAGGTGCGG ATTGATGAGTACGATTACTCCAAGCCCATCCAGGGGCAACAGAAGAAGCCCTTTGAGGAG CACTGGAGGAAGCACACCCTGTCCTATGTGGACGTTGGCACTGGGAAGGTCACTCTGGAA TATAGACCCGTGATCGACAAAACTTTGAACGAGGCTGACTGTGCCACCGTCCCGCCAGCC ATTCGCTCCTACTGA PF00890 FAD_binding_2 PF02910 Succ_DH_flav_C function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function nucleotide binding function oxidoreductase activity function purine nucleotide binding function adenyl nucleotide binding function binding function FAD binding process main pathways of carbohydrate metabolism process metabolism process tricarboxylic acid cycle process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process energy derivation by oxidation of organic compounds BE0002254 Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Energy production and conversion Succinate + ubiquinone = fumarate + ubiquinol SDHB 1p36.1-p35 Mitochondrion None 8.92 31630.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10681 GenAtlas SDHB GeneCards SDHB GenBank Gene Database U17248 GenBank Protein Database 665925 UniProtKB P21912 UniProt Accession DHSB_HUMAN EC 1.3.5.1 Ip Iron-sulfur subunit of complex II Succinate dehydrogenase iron-sulfur subunit, mitochondrial precursor >Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial MAAVVALSLRRRLPATTLGGACLQASRGAQTAAATAPRIKKFAIYRWDPDKAGDKPHMQT YEVDLNKCGPMVLDALIKIKNEVDSTLTFRRSCREGICGSCAMNINGGNTLACTRRIDTN LNKVSKIYPLPHMYVIKDLVPDLSNFYAQYKSIEPYLKKKDESQEGKQQYLQSIEEREKL DGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDFTEERLAKLQDPFSL YRCHTIMNCTRTCPKGLNPGKAIAEIKKMMATYKEKKASV >843 bp ATGGCGGCGGTGGTCGCACTCTCCTTGAGGCGCCGGTTGCCGGCCACAACCCTTGGCGGA GCCTGCCTGCAGGCCTCCCGAGGAGCCCAGACAGCTGCAGCCACAGCTCCCCGTATCAAG AAATTTGCCATCTATCGATGGGACCCAGACAAGGCTGGAGACAAACCTCATATGCAGACT TATAAGGTTGACCTTAATAAATGTGGCCCCATGGTATTGGATGCTTTAATCAAGATTAAG AATGAAGTTGACTCTACTTTGACCTTCCGAAGATCATGCAGAGAAGGCATCTGTGGCTCT TGTGCAATGAACATCAATGGAGGCAACACTCTAGCTTGCACCCGAAGGATTGACACCAAC CTCAATAAGGTCTCAAAAATCTACCCTCTTCCACACATGTATGTGATAAAGGATCTTGTT CCCGATTTGAGCAACTTCTATGCACAGTACAAATCCATTGAGCCTTATTTGAAGAAGAAG GATGAATCTCAGGAAGGCAAGCAGCAGTATCTGCAGTCCATAGAAGAGCGTGAGAAACTG GACGGGCTCTACGAGTGCATTCTCTGTGCCTGCTGTAGCACCAGCTGCCCCAGCTACTGG TGGAACGGAGACAAATATCTGGGGCCTGCAGTTCTTATGCAGGCCTATCGCTGGATGATT GACTCCAGAGATGACTTCACAGAGGAGCGCCTGGCCAAGCTGCAGGACCCATTCTCTCTA TACCGCTGCCACACCATCATGAACTGCACAAGGACCTGTCCTAAGGGTCTGAATCCAGGG AAAGCTATTGCAGAGATCAAGAAAATGATGGCAACCTATAAGGAGAAGAAAGCTTCAGTT TAA PF00111 Fer2 component membrane component cell function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity function catalytic activity process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism process energy derivation by oxidation of organic compounds BE0002252 Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial SDHD 11q23 Mitochondrion 71-91 126-142 8.75 17043.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10683 GenAtlas SDHD GeneCards SDHD GenBank Gene Database AB006202 GenBank Protein Database 2351037 UniProtKB O14521 UniProt Accession DHSD_HUMAN CII-4 CybS QPs3 Succinate dehydrogenase complex subunit D Succinate dehydrogenase cytochrome b small subunit, mitochondrial precursor Succinate-ubiquinone oxidoreductase cytochrome b small subunit Succinate-ubiquinone reductase membrane anchor subunit >Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial MAVLWRLSAVCGALGGRALLLRTPVVRPAHISAFLQDRPIPEWCGVQHIHLSPSHHSGSK AASLHWTSERVVSVLLLGLLPAAYLNPCSAMDYSLAAALTLHGHWGLGQVVTDYVHGDAL QKAAKAGLLALSALTFAGLCYFNYHDVGICKAVAMLWKL >480 bp ATGGCGGTTCTCTGGAGGCTGAGTGCCGTTTGCGGTGCCCTAGGAGGCCGAGCTCTGTTG CTTCGAACTCCAGTGGTCAGACCTGCTCATATCTCAGCATTTCTTCAGGACCGACCTATC CCAGAATGGTGTGGAGTGCAGCACATACACTTGTCACCGAGCCACCATTCTGGCTCCAAG GCTGCATCTCTCCACTGGACTAGCGAGAGGGTTGTCAGTGTTTTGCTCCTGGGTCTGCTT CCGGCTGCTTATTTGAATCCTTGCTCTGCGATGGACTATTCCCTGGCTGCAGCCCTCACT CTTCATGGTCACTGGGGCCTTGGACAAGTTGTTACTGACTATGTTCATGGGGATGCCTTG CAGAAAGCTGCCAAGGCAGGGCTTTTGGCACTTTCAGCTTTAACCTTTGCTGGGCTTTGC TATTTCAACTATCACGATGTGGGCATCTGCAAAGCTGTTGCCATGCTGTGGAAGCTCTGA PF05328 CybS component intrinsic to membrane component integral to membrane component membrane component envelope component organelle envelope component mitochondrial envelope component cell function binding function tetrapyrrole binding function heme binding process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds BE0003887 Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial Energy production and conversion Accepts electrons from ETF and reduces ubiquinone ETFDH 4q32-q35 Mitochondrion inner membrane 458-478 7.59 68507.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3483 GeneCards ETFDH GenBank Gene Database S69232 GenBank Protein Database 545621 UniProtKB Q16134 UniProt Accession ETFD_HUMAN Electron-transferring-flavoprotein dehydrogenase ETF dehydrogenase ETF-QO ETF-ubiquinone oxidoreductase >Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial MLVPLAKLSCLAYQCFHALKIKKNYLPLCAIRWSSTSTVPRITTHYTIYPRDKDKRWEGV NMERFAEEADVVIVGAGPAGLSAAVRLKQLAVAHEKDIRVCLVEKAAQIGAHTLSGACLD PGAFKELFPDWKEKGAPLNTPVTEDRFGILTEKYRIPVPILPGLPMNNHGNYIVRLGHLV SWMGEQAEALGVEVYPGYAAAEVLFHDDGSVKGIATNDVGIQKDGAPKATFERGLELHAK VTIFAEGCHGHLAKQLYKKFDLRANCEPQTYGIGLKELWVIDEKNWKPGRVDHTVGWPLD RHTYGGSFLYHLNEGEPLVALGLVVGLDYQNPYLSPFREFQRWKHHPSIRPTLEGGKRIA YGARALNEGGFQSIPKLTFPGGLLIGCSPGFMNVPKIKGTHTAMKSGILAAESIFNQLTS ENLQSKTIGLHVTEYEDNLKNSWVWKELYSVRNIRPSCHGVLGVYGGMIYTGIFYWILRG MEPWTLKHKGSDFERLKPAKDCTPIEYPKPDGQISFDLLSSVALSGTNHEHDQPAHLTLR DDSIPVNRNLSIYDGPEQRFCPAGVYEFVPVEQGDGFRLQINAQNCVHCKTCDIKDPSQN INWVVPEGGGGPAYNGM >1854 bp ATGCTGGTGCCGCTAGCCAAGCTGTCCTGCCTGGCATATCAGTGCTTTCATGCCTTAAAA ATTAAGAAAAATTATCTACCTCTATGTGCTATAAGATGGTCTTCAACTTCTACTGTGCCT CGAATTACTACCCATTATACTATTTATCCCCGGGATAAGGACAAGAGATGGGAAGGAGTG AACATGGAAAGGTTTGCAGAAGAAGCAGATGTTGTAATAGTTGGTGCAGGCCCTGCAGGG CTCTCTGCAGCTGTTCGTCTAAAACAGTTGGCTGTGGCACATGAAAAGGACATCCGTGTG TGTCTAGTGGAGAAAGCTGCCCAGATAGGAGCTCATACTCTCTCAGGGGCTTGCCTTGAT CCAGGTGCTTTTAAAGAACTCTTCCCAGACTGGAAAGAGAAGGGGGCTCCACTTAACACT CCTGTAACAGAAGACAGATTTGGAATTTTAACAGAGAAATACAGAATTCCTGTGCCAATT CTTCCAGGGCTTCCAATGAATAATCATGGCAATTACATTGTACGCTTGGGACATTTAGTG AGCTGGATGGGCGAACAAGCAGAAGCCCTTGGTGTTGAAGTATACCCTGGTTATGCAGCT GCTGAGGTCCTTTTTCATGATGATGGTAGTGTAAAAGGAATTGCCACTAACGATGTAGGG ATACAAAAGGATGGTGCACCAAAGGCAACATTTGAGAGAGGACTGGAACTACATGCTAAA GTCACAATTTTTGCAGAAGGTTGCCATGGACATCTAGCCAAGCAACTATATAAGAAGTTT GATTTGAGAGCAAATTGTGAACCTCAAACCTACGGGATTGGACTGAAGGAGTTATGGGTT ATTGATGAAAAGAACTGGAAACCTGGGAGAGTAGATCACACTGTTGGTTGGCCCTTGGAC AGACATACCTATGGAGGATCTTTCCTCTATCATTTGAATGAAGGTGAACCCCTAGTAGCT CTTGGTCTTGTGGTTGGTCTAGACTATCAGAATCCATACCTGAGTCCATTTAGAGAGTTC CAAAGGTGGAAACACCATCCTAGCATTCGGCCAACCTTGGAAGGTGGAAAAAGGATTGCA TACGGAGCCAGAGCTCTCAATGAAGGTGGCTTTCAGTCTATACCAAAACTCACCTTTCCT GGTGGTTTACTAATTGGTTGTAGTCCTGGTTTTATGAATGTTCCCAAGATCAAAGGTACT CACACAGCAATGAAAAGTGGAATTTTAGCAGCAGAATCTATTTTTAATCAACTAACTAGT GAAAATCTCCAATCAAAGACAATAGGACTCCATGTAACTGAATATGAGGACAATTTGAAG AACTCATGGGTATGGAAAGAGCTATATTCTGTTAGAAATATAAGACCGTCCTGCCACGGA GTACTGGGTGTATATGGAGGGATGATTTACACTGGAATCTTTTACTGGATATTGAGAGGA ATGGAGCCGTGGACTCTGAAACATAAAGGTTCTGACTTTGAACGGCTCAAGCCAGCCAAG GATTGCACACCTATTGAGTATCCAAAACCCGATGGACAGATCAGTTTTGACCTCTTGTCA TCTGTGGCTCTGAGTGGTACTAATCATGAACATGACCAGCCGGCACACTTAACCTTAAGG GATGACAGTATACCTGTAAATAGAAATCTGTCGATATATGATGGGCCCGAGCAGCGATTC TGTCCTGCAGGAGTTTATGAATTTGTACCTGTGGAACAAGGTGATGGATTTCGGTTACAG ATAAATGCTCAGAACTGTGTACATTGTAAAACATGTGATATTAAAGATCCAAGTCAGAAT ATTAACTGGGTGGTACCTGAAGGTGGAGGAGGACCTGCTTACAATGGAATGTAA PF07992 Pyr_redox_2 PF05187 ETF_QO function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, quinone or similar compound as acceptor function electron-transferring-flavoprotein dehydrogenase activity function catalytic activity function oxidoreductase activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0002257 Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Energy production and conversion Mono-heme cytochrome b. May act as a mediator of low potential couples in an electron flow through cardiac complex II. Is involved in system II of the mitochondrial electron transport chain which is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q) SDHC 1q23.3 Mitochondrion 71-93 105-127 147-168 10.12 18611.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10682 GenAtlas SDHC GeneCards SDHC GenBank Gene Database U57877 GenBank Protein Database 1814226 UniProtKB Q99643 UniProt Accession C560_HUMAN CYBL Integral membrane protein CII-3 QPs-1 QPs1 Succinate dehydrogenase complex subunit C Succinate dehydrogenase cytochrome b560 subunit, mitochondrial precursor Succinate-ubiquinone oxidoreductase cytochrome B large subunit >Succinate dehydrogenase cytochrome b560 subunit, mitochondrial MAALLLRHVGRHCLRAHFSPQLCIRNAVPLGTTAKEEMERFWNKNIGSNRPLSPHITIYS WSLPMAMSICHRGTGIALSAGVSLFGMSALLLPGNFESYLELVKSLCLGPALIHTAKFAL VFPLMYHTWNGIRHLMWDLGKGLKIPQLYQSGVVVLVLTVLSSMGLAAM >510 bp ATGGCTGCGCTGTTGCTGAGACACGTTGGTCGTCATTGCCTCCGAGCCCACTTTAGCCCT CAGCTCTGTATCAGAAATGCTGTTCCTTTGGGAACCACGGCCAAAGAAGAGATGGAGCGG TTCTGGAATAAGAATATAGGTTCAAACCGTCCTCTGTCTCCCCACATTACTATCTACAGT TGGTCTCTTCCCATGGCGATGTCCATCTGCCACCGTGGCACTGGTATTGCTTTGAGTGCA GGGGTCTCTCTTTTTGGCATGTCGGCCCTGTTACTCCCTGGGAACTTTGAGTCTTATTTG GAACTTGTGAAGTCCCTGTGTCTGGGGCCAGCACTGATCCACACAGCTAAGTTTGCACTT GTCTTCCCTCTCATGTATCATACCTGGAATGGGATCCGACACTTGATGTGGGACCTAGGA AAAGGCCTGAAGATTCCCCAGCTATACCAGTCTGGAGTGGTTGTCCTGGTTCTTACTGTG TTGTCCTCTATGGGGCTGGCAGCCATGTGA PF01127 Sdh_cyt component cell component membrane function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function succinate dehydrogenase activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 0.72 ALOGPS logS -0.94 ALOGPS Water Solubility 3.21e+01 g/l ALOGPS logP 0.37 ChemAxon IUPAC Name (2R,3R,4S,5S,6R)-2-(heptyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3R,4S,5S,6R)-2-(heptyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 278.3419 ChemAxon Monoisotopic Weight 278.172938564 ChemAxon SMILES [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C13H26O6 ChemAxon InChI InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1 ChemAxon InChIKey InChIKey=NIDYWHLDTIVRJT-UJPOAAIJSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 68.35 ChemAxon Polarizability 31 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448173 PubChem Substance 46506841 ChemSpider 395059 PDB B7G BE0001007 Peroxisome proliferator-activated receptor delta Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor delta Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Decreases expression of NPC1L1 once activated by a ligand PPARD 6p21.2-p21.1 Nucleus None 7.65 49904.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9235 GenAtlas PPARD GeneCards PPARD GenBank Gene Database L07592 GenBank Protein Database 190230 IUPHAR 594 Guide to Pharmacology 86 UniProtKB Q03181 UniProt Accession PPARD_HUMAN NUC1 NUCI Nuclear hormone receptor 1 PPAR- beta PPAR-delta >Peroxisome proliferator-activated receptor delta MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSSPPSLLDQLQM GCDGASCGSLNMECRVCGDKASGFHYGVHACEGCKGFFRRTIRMKLEYEKCERSCKIQKK NRNKCQYCRFQKCLALGMSHNAIRFGRMPEAEKRKLVAGLTANEGSQYNPQVADLKAFSK HIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKE ISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNK DGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGD RPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI KKTETETSLHPLLQEIYKDMY >1326 bp ATGGAGCAGCCACAGGAGGAAGCCCCTGAGGTCCGGGAAGAGGAGGAGAAAGAGGAAGTG GCAGAGGCAGAAGGAGCCCCAGAGCTCAATGGGGGACCACAGCATGCACTTCCTTCCAGC AGCTACACAGACCTCTCCCGGAGCTCCTCGCCACCCTCACTGCTGGACCAACTGCAGATG GGCTGTGACGGGGCCTCATGCGGCAGCCTCAACATGGAGTGCCGGGTGTGCGGGGACAAG GCATCGGGCTTCCACTACGGTGTTCATGCATGTGAGGGGTGCAAGGGCTTCTTCCGTCGT ACGATCCGCATGAAGCTGGAGTACGAGAAGTGTGAGCGCAGCTGCAAGATTCAGAAGAAG AACCGCAACAAGTGCCAGTACTGCCGCTTCCAGAAGTGCCTGGCACTGGGCATGTCACAC AACGCTATCCGTTTTGGTCGGATGCCGGAGGCTGAGAAGAGGAAGCTGGTGGCAGGGCTG ACTGCAAACGAGGGGAGCCAGTACAACCCACAGGTGGCCGACCTGAAGGCCTTCTCCAAG CACATCTACAATGCCTACCTGAAAAACTTCAACATGACCAAAAAGAAGGCCCGCAGCATC CTCACCGGCAAAGCCAGCCACACGGCGCCCTTTGTGATCCACGACATCGAGACATTGTGG CAGGCAGAGAAGGGGCTGGTGTGGAAGCAGTTGGTGAATGGCCTGCCTCCCTACAAGGAG ATCAGCGTGCACGTCTTCTACCGCTGCCAGTGCACCACAGTGGAGACCGTGCGGGAGCTC ACTGAGTTCGCCAAGAGCATCCCCAGCTTCAGCAGCCTCTTCCTCAACGACCAGGTTACC CTTCTCAAGTATGGCGTGCACGAGGCCATCTTCGCCATGCTGGCCTCTATCGTCAACAAG GACGGGCTGCTGGTAGCCAACGGCAGTGGCTTTGTCACCCGTGAGTTCCTGCGCAGCCTC CGCAAACCCTTCAGTGATATCATTGAGCCTAAGTTTGAATTTGCTGTCAAGTTCAACGCC CTGGAACTTGATGACAGTGACCTGGCCCTATTCATTGCGGCCATCATTCTGTGTGGAGAC CGGCCAGGCCTCATGAACGTTCCACGGGTGGAGGCTATCCAGGACACCATCCTGCGTGCC CTCGAATTCCACCTGCAGGCCAACCACCCTGATGCCCAGTACCTCTTCCCCAAGCTGCTG CAGAAGATGGCTGACCTGCGGCAACTGGTCACCGAGCACGCCCAGATGATGCAGCGGATC AAGAAGACCGAAACCGAGACCTCGCTGCACCCTCTGCTCCAGGAGATCTACAAGGACATG TACTAA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.13 ALOGPS logS -1.3 ALOGPS Water Solubility 1.60e+01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Molecular Weight 292.3685 ChemAxon Monoisotopic Weight 292.188588628 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C14H28O6 ChemAxon InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1 ChemAxon InChIKey InChIKey=HEGSGKPQLMEBJL-MBJXGIAVSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 72.95 ChemAxon Polarizability 32.27 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9549264 PubChem Substance 99444395 ChemSpider 7828180 PDB HSH BE0003818 Aquaporin Z Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aquaporin Z Carbohydrate transport and metabolism Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity aqpZ Cell inner membrane 9-29 34-54 82-102 131-151 156-176 202-222 7.63 23702.6 Escherichia coli (strain K12) GeneCards aqpZ GenBank Gene Database U38664 GenBank Protein Database 1051283 UniProtKB P60844 UniProt Accession AQPZ_ECOLI Bacterial nodulin-like intrinsic protein >Aquaporin Z MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGG HFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNG YGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPV TNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLEKRD PF00230 MIP component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.13 ALOGPS logS -1.3 ALOGPS Water Solubility 1.60e+01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Molecular Weight 292.3685 ChemAxon Monoisotopic Weight 292.188588628 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C14H28O6 ChemAxon InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1 ChemAxon InChIKey InChIKey=HEGSGKPQLMEBJL-QSLWVIQJSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 72.95 ChemAxon Polarizability 32.57 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937109 PubChem Substance 99444394 PDB HSG BE0003818 Aquaporin Z Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aquaporin Z Carbohydrate transport and metabolism Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity aqpZ Cell inner membrane 9-29 34-54 82-102 131-151 156-176 202-222 7.63 23702.6 Escherichia coli (strain K12) GeneCards aqpZ GenBank Gene Database U38664 GenBank Protein Database 1051283 UniProtKB P60844 UniProt Accession AQPZ_ECOLI Bacterial nodulin-like intrinsic protein >Aquaporin Z MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGG HFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNG YGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPV TNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLEKRD PF00230 MIP component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Sugar Acids and Derivatives Fatty Acid Esters Oxanes 1,2-Diols Secondary Alcohols Carboxylic Acid Esters Enolates Primary Alcohols Acetals Polyamines sugar acid fatty acid ester saccharide oxane monosaccharide polyol secondary alcohol carboxylic acid ester 1,2-diol primary alcohol polyamine ether acetal carboxylic acid derivative enolate alcohol logP 0.46 ALOGPS logS -1.7 ALOGPS Water Solubility 6.89e+00 g/l ALOGPS logP 0.083 ChemAxon IUPAC Name methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate ChemAxon Traditional IUPAC Name galactose grease ChemAxon Molecular Weight 350.4046 ChemAxon Monoisotopic Weight 350.194067936 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCCC(=O)OC)[C@]1([H])O ChemAxon Molecular Formula C16H30O8 ChemAxon InChI InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1 ChemAxon InChIKey InChIKey=ZJZBQHWSENWEMY-DZQJYWQESA-N ChemAxon Polar Surface Area (PSA) 125.68 ChemAxon Refractivity 83.99 ChemAxon Polarizability 38.42 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5326972 PubChem Substance 46506565 ChemSpider 4484248 PDB DR4 BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Oxanes Secondary Alcohols Polyamines Primary Alcohols Acetals oxane secondary alcohol primary alcohol ether acetal polyamine alcohol logP 0.4 ALOGPS logS -0.8 ALOGPS Water Solubility 3.90e+01 g/l ALOGPS logP 0.61 ChemAxon IUPAC Name (2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol ChemAxon Traditional IUPAC Name (2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol ChemAxon Molecular Weight 248.316 ChemAxon Monoisotopic Weight 248.162373878 ChemAxon SMILES [H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(OCCCCCC)O[C@]1([H])CO ChemAxon Molecular Formula C12H24O5 ChemAxon InChI InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1 ChemAxon InChIKey InChIKey=TXGXIVBQPNUSRY-DDHJBXDOSA-N ChemAxon Polar Surface Area (PSA) 79.15 ChemAxon Refractivity 62.65 ChemAxon Polarizability 27.89 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.23 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448294 PubChem Substance 46508009 ChemSpider 395136 PDB DLG BE0000214 Histo-blood group ABO system transferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Aminothiazoles Primary Aromatic Amines 1,3-Thiazines Dicarboxylic Acids and Derivatives Oxime Ethers Secondary Carboxylic Acid Amides Polyols Thioethers Carboxylic Acids Enolates Polyamines Aldehydes Imines 2,4-disubstituted 1,3-thiazole dicarboxylic acid derivative 1,3-thiazolamine primary aromatic amine meta-thiazine thiazole azole oxime ether polyol carboxamide group secondary carboxylic acid amide thioether enolate polyamine carboxylic acid imine organonitrogen compound primary amine aldehyde amine logP 0.37 ALOGPS logS -4.1 ALOGPS Water Solubility 3.79e-02 g/l ALOGPS logP 0.63 ChemAxon IUPAC Name (2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Traditional IUPAC Name acylated ceftazidime ChemAxon Molecular Weight 469.492 ChemAxon Monoisotopic Weight 469.072589367 ChemAxon SMILES O=C[C@@H](NC(=O)C(=N\OC(C)(C)C(O)=O)\C1=CSC(N)=N1)[C@@H]1SCC(=C)C(=N1)C(O)=O ChemAxon Molecular Formula C17H19N5O7S2 ChemAxon InChI InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11+/t8-,13+/m1/s1 ChemAxon InChIKey InChIKey=VEHPZKIFULQYFS-BQFDAFGASA-N ChemAxon Polar Surface Area (PSA) 193.63 ChemAxon Refractivity 109.93 ChemAxon Polarizability 44.28 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.84 ChemAxon pKa (strongest basic) 4.3 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936705 PubChem Substance 46508439 ChemSpider 2757968 PDB CAZ BE0001655 Regulatory protein BlaR1 Staphylococcus aureus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Regulatory protein BlaR1 Defense mechanisms and antibiotic binding BlaR1 is a potential penicillin-binding protein required for induction of beta-lactamase blaR1 Cell membrane; multi-pass membrane protein (Probable) 4-22 38-58 108-128 214-233 309-330 10.12 69246.0 Staphylococcus aureus GenBank Gene Database X52734 GenBank Protein Database 46758 UniProtKB P18357 UniProt Accession BLAR_STAAU >Regulatory protein blaR1 MAKLLIMSIVSFCFIFLLLLFFRYILKRYFNYMLNYKVWYLTLLAGLIPFIPIKFSLFKF NNVNNQAPTVESKSHDLNHNINTTKPIQEFATDIHKFNWDSIDNISTVIWIVLVIILSFK FLKALLYLKYLKKQSLYLNENEKNKIDTILFNHQYKKNIVIRKAETIQSPITFWYGKYII LIPSSYFKSVIDKRLKYIILHEYAHAKNRDTLHLIIFNIFSIIMSYNPLVHIVKRKIIHD NEVEADRFVLNNINKNEFKTYAESIMDSVLNVPFFNKNILSHSFNGKKSLLKRRLINIKE ANLKKQSKLILIFICIFTFLLMVIQSQFLMGQSITDYNYKKPLHNDYQILDKSKIFGSNS GSFVMYSMKKDKYYIYNEKESRKRYSPNSTYKIYLAMFGLDRHIINDENSRMSWNHKHYP FDAWNKEQDLNTAMQNSVNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSL KISNLEQVIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGW FVGYVITNHDKYYFATHLSDGKPSGKNAELISEKILKEMGVLNGQ >1758 bp TTATTGGCCATTTAAAACACCCATTTCTTTTAATATTTTTTCACTGATTAATTCAGCATT TTTCCCAGATGGCTTTCCATCTGATAAATGTGTAGCAAAATAATACTTATCATGATTTGT AATTACGTAACCTACAAACCACCCATTATTATACTTCCCGTTTACTATACCTGTACCTGT TTTCCCATACAGTTCATACTTTTCATTTTTCTTAATCAATAATGAAGAAGATAATTGATT CTTTGCTTTTTTACTAAAATGGTTATTTTGTTCCATCATATTTTTAAAAACTATTACTTG TTCAAGATTAGATATTTTCAAACTATCTTCCATCCAATAGCTTTTATAACTTCCCAAATT TTTATTACCATAATTTAATTGCTTGAGTTGAGTCGCAGTATAGTTCTTTGGTATTTGATC GCTAATACGTTCGAAGTACCAATTAACTGAATTTTGCATTGCTGTATTTAAATCTTGTTC CTTATTCCAAGCATCAAAAGGGTAATGCTTATGATTCCATGACATACGTGAATTTTCATC ATTTATAATATGTCGGTCAAGTCCAAACATAGCTAAATAAATTTTATAAGTTGAATTAGG AGAATACCTTTTTCTACTTTCTTTTTCGTTATAAATATAGTATTTGTCTTTCTTCATGCT GTACATGACGAAAGATCCACTATTTGAACCAAAAATTTTACTTTTATCTAAAATTTGGTA ATCGTTGTGTAAGGGCTTTTTATAATTATAATCAGTTATGGATTGCCCCATCAAAAACTG GCTTTGAATTACCATGAGCAAAAAAGTAAAAATACAAATAAAAATTAGAATTAATTTGGA CTGTTTTTTCAGATTGGCTTCTTTTATATTAATTAATCTTCTTTTGAGTAATGACTTTTT ACCATTAAATGAATGGCTTAATATATTTTTATTAAAAAATGGAACATTTAATACGGAGTC CATAATAGATTCCGCATAAGTTTTAAATTCATTTTTGTTAATATTATTAAGGACAAATCT ATCGGCTTCTACTTCATTGTCATGAATTATCTTTCTTTTTACAATATGTACTAATGGATT GTAACTCATAATAATAGAGAAGATATTAAAGATAATTAAATGTAAAGTATCTCTATTTTT AGCATGAGCATATTCATGCAATATTATATATTTTAGTCTTTTGTCAATTACACTTTTAAA ATATGAACTAGGAATCAAAATAATATATTTCCCATACCAAAAAGTTATTGGAGATTGAAT AGTCTCTGCTTTTCGAATCACAATATTTTTTTTATATTGATGGTTGAAAAGTATCGTATC TATTTTATTTTTTTCATTTTCGTTTAGATAAAGTGACTGTTTCTTTAAATATTTAAGATA TAATAAGGCTTTCAAAAATTTAAAACTTAAAATAATAACTAAAACTATCCAAATAACTGT GCTGATATTATCAATTGAATCCCAATTAAACTTATGGATATCTGTTGCGAACTCTTGAAT AGGTTTGGTGGTATTTATGTTATGGTTCAAGTCGTGTGACTTACTTTCAACTGTGGGCGC TTGATTATTCACATTATTAAATTTAAAAAGAGAGAATTTAATAGGAATGAAAGGAATTAA TCCTGCAAGAAGAGTTAGATACCAAACTTTATAATTTAACATATAATTAAAATAGCGTTT TAATATGTACCTAAAAAATAATAACAATAGAAATATAAAACAAAAGCTTACTATGCTCAT TATTAATAACTTAGCCAT PF00905 Transpeptidase PF05569 Peptidase_M56 function penicillin binding function binding function drug binding process physiological process process cellular physiological process process cell organization and biogenesis process external encapsulating structure organization and biogenesis process cell wall organization and biogenesis process cell wall organization and biogenesis (sensu Bacteria) process cell wall biosynthesis (sensu Bacteria) BE0001358 Beta-lactamase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Aminothiazoles Primary Aromatic Amines 1,3-Thiazines Dicarboxylic Acids and Derivatives Secondary Carboxylic Acid Amides Hemiaminals Carboxylic Acid Esters Oxime Ethers Enolates Enamines Carboxylic Acids Ethers Polyamines Aminals Thioethers Aldehydes Imines 2,4-disubstituted 1,3-thiazole dicarboxylic acid derivative 1,3-thiazolamine primary aromatic amine meta-thiazine thiazole azole carboxamide group hemiaminal carboxylic acid ester secondary carboxylic acid amide oxime ether enolate polyamine thioether aminal ether enamine carboxylic acid imine organonitrogen compound primary amine aldehyde amine logP 0.17 ALOGPS logS -3.7 ALOGPS Water Solubility 8.56e-02 g/l ALOGPS logP -1.2 ChemAxon IUPAC Name (2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Traditional IUPAC Name cefotaxime group ChemAxon Molecular Weight 457.481 ChemAxon Monoisotopic Weight 457.072589367 ChemAxon SMILES CO\N=C(\C(=O)N[C@H](C=O)[C@H]1NC(C(O)=O)=C(CC(=O)OC)CS1)C1=CSC(N)=N1 ChemAxon Molecular Formula C16H19N5O7S2 ChemAxon InChI InChI=1S/C16H19N5O7S2/c1-27-10(23)3-7-5-29-14(20-11(7)15(25)26)8(4-22)18-13(24)12(21-28-2)9-6-30-16(17)19-9/h4,6,8,14,20H,3,5H2,1-2H3,(H2,17,19)(H,18,24)(H,25,26)/b21-12+/t8-,14+/m1/s1 ChemAxon InChIKey InChIKey=MXZSNCHJXJJUNP-VTSIPFNDSA-N ChemAxon Polar Surface Area (PSA) 182.3 ChemAxon Refractivity 107.37 ChemAxon Polarizability 43.34 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.31 ChemAxon pKa (strongest basic) 4.27 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936913 PubChem Substance 46505113 PDB CEF BE0001755 Beta-lactamase Toho-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Toho-1 Defense mechanisms and antibiotic degradation Has strong cefotaxime-hydrolyzing activity bla Cytoplasmic None 9.6 31447.0 Escherichia coli GenBank Gene Database D37830 GenBank Protein Database 1037162 UniProtKB Q47066 UniProt Accession BLT1_ECOLX Beta-lactamase Toho-1 precursor EC 3.5.2.6 >Beta-lactamase Toho-1 precursor MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQ ILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTM TLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDP RDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGS GDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF >876 bp ATGATGACTCAGAGCATTCGCCGCTCAATGTTAACGGTGATGGCGACGCTACCCCTGCTA TTTAGCAGCGCAACGCTGCATGCGCAGGCGAACAGCGTGCAACAGCAGCTGGAAGCCCTG GAGAAAAGTTCGGGAGGTCGGCTTGGCGTTGCGCTGATTAACACCGCCGATAATTCGCAG ATTCTCTACCGTGCCGATGAACGTTTTGCGATGTGCAGTACCAGTAAGGTGATGGCGGCC GCGGCGGTGCTTAAACAGAGCGAGAGCGATAAGCACCTGCTAAATCAGCGCGTTGAAATC AAGAAGAGCGACCTGGTTAACTACAATCCCATTGCGGAGAAACACGTTAACGGCACGATG ACGCTGGCTGAGCTTGGCGCAGCGGCGCTGCAGTATAGCGACAATACTGCCATGAATAAG CTGATTGCCCATCTGGGTGGTCCCGATAAAGTGACGGCGTTTGCTCGCTCGTTGGGTGAT GAGACCTTCCGTCTGGACAGAACCGAGCCCACGCTCAATACCGCCATTCCAGGCGACCCG CGTGATACCACCACGCCGCTCGCGATGGCGCAGACCCTGAAAAATCTGACGCTGGGTAAA GCGCTGGCGGAAACTCAGCGGGCACAGTTGGTGACGTGGCTTAAGGGCAATACTACCGGT AGCGCGAGCATTCGGGCGGGTCTGCCGAAATCATGGGTAGTGGGCGATAAAACCGGCAGC GGAGATTATGGCACCACCAACGATATCGCGGTTATCTGGCCGGAAAACCACGCACCGCTG GTTCTGGTGACCTACTTTACCCAACCGGAGCAGAAGGCGGAAAGGCGTCGGGATATTCTG GCTGCGGCGGCGAAAATCGTAACCCACGGTTTCTGA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Aminothiazoles Primary Aromatic Amines Thiazolidines Hemiaminals Oxime Ethers Secondary Carboxylic Acid Amides Dialkylamines Enolates Polyamines Carboxylic Acids Aminals Thioethers Aldehydes Imines 2,4-disubstituted 1,3-thiazole primary aromatic amine 1,3-thiazolamine thiazolidine thiazole azole carboxamide group secondary carboxylic acid amide hemiaminal oxime ether aminal secondary aliphatic amine enolate carboxylic acid secondary amine polyamine thioether amine imine organonitrogen compound primary amine aldehyde logP -0.07 ALOGPS logS -3.5 ALOGPS Water Solubility 1.38e-01 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Traditional IUPAC Name (2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Molecular Weight 401.461 ChemAxon Monoisotopic Weight 401.082760123 ChemAxon SMILES CO\N=C(\C(=O)N[C@H](C=O)[C@@H]1N[C@H](C(O)=O)C(C)(C)S1)C1=CSC(N)=N1 ChemAxon Molecular Formula C14H19N5O5S2 ChemAxon InChI InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8+/t6-,9-,11-/m1/s1 ChemAxon InChIKey InChIKey=YVNKGXXVZIQNIV-YWDVHJRKSA-N ChemAxon Polar Surface Area (PSA) 156 ChemAxon Refractivity 94.88 ChemAxon Polarizability 38.63 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.02 ChemAxon pKa (strongest basic) 7.74 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936674 PubChem Substance 46507263 PDB PCN BE0001358 Beta-lactamase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Primary Aromatic Amines Aminothiazoles Boronic Acids Secondary Carboxylic Acid Amides Oxime Ethers Enolates Polyamines Carboxylic Acids Organoboron Compounds Imines 2,4-disubstituted 1,3-thiazole 1,3-thiazolamine boronic acid primary aromatic amine thiazole azole oxime ether secondary carboxylic acid amide boronic acid derivative carboxamide group carboxylic acid enolate polyamine organic metalloid moeity primary amine imine amine organonitrogen compound organoboron compound logP -0.48 ALOGPS logS -3.1 ALOGPS Water Solubility 2.07e-01 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid ChemAxon Traditional IUPAC Name [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methylboronic acid ChemAxon Molecular Weight 258.063 ChemAxon Monoisotopic Weight 258.059406016 ChemAxon SMILES CO\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1 ChemAxon Molecular Formula C7H11BN4O4S ChemAxon InChI InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5- ChemAxon InChIKey InChIKey=FMYGJTQJYFMFCR-XGICHPGQSA-N ChemAxon Polar Surface Area (PSA) 130.06 ChemAxon Refractivity 56.14 ChemAxon Polarizability 24.85 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.93 ChemAxon pKa (strongest basic) 3.95 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9600412 PubChem Substance 99444070 ChemSpider 7874552 PDB CXB BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Primary Aromatic Amines Aminothiazoles Boronic Acids Secondary Carboxylic Acid Amides Oxime Ethers Enolates Polyamines Carboxylic Acids Organoboron Compounds Imines 2,4-disubstituted 1,3-thiazole 1,3-thiazolamine boronic acid primary aromatic amine thiazole azole oxime ether secondary carboxylic acid amide boronic acid derivative carboxamide group carboxylic acid enolate polyamine organic metalloid moeity primary amine imine amine organonitrogen compound organoboron compound logP 0.16 ALOGPS logS -3.5 ALOGPS Water Solubility 1.15e-01 g/l ALOGPS logP -0.06 ChemAxon IUPAC Name 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid ChemAxon Traditional IUPAC Name 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)[(dihydroxyboranyl)methylcarbamoyl]methylidene]amino]oxy}-2-methylpropanoic acid ChemAxon Molecular Weight 330.125 ChemAxon Monoisotopic Weight 330.080535388 ChemAxon SMILES CC(C)(O\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1)C(O)=O ChemAxon Molecular Formula C10H15BN4O6S ChemAxon InChI InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6- ChemAxon InChIKey InChIKey=ZECCQELUYUPTSB-UUASQNMZSA-N ChemAxon Polar Surface Area (PSA) 167.36 ChemAxon Refractivity 71.43 ChemAxon Polarizability 31.59 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.07 ChemAxon pKa (strongest basic) 4.13 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5849540 PubChem Substance 46505116 ChemSpider 4722090 PDB CB4 BE0002831 Beta-lactamase CTX-M Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase CTX-M Involved in beta-lactamase activity blaCTX-M-14 Cytoplasmic None 9.38 30980.0 Escherichia coli GenBank Gene Database AF252622 UniProtKB Q9L5C7 UniProt Accession Q9L5C7_ECOLX Class A beta-lactamase CTX-M-14 beta-lactamase Extended spectrum betalactamase CTX-M-14b TOHO-2 like beta- lactamase >Extended-spectrum beta-lactamase CTX-M-14 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGS GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL >876 bp ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG ACGCTGGCAGAACTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG AGAGACACCACCACGCCGCGGGCGATGGCGCAGACGTTGCGTCAGCTTACGCTGGGTCAT GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGTGGGTGATAAGACCGGCAGC GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Acetophenones Benzoyl Derivatives Dichlorobenzenes Toluenes Aryl Chlorides Ketones Primary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Secondary Amines Organochlorides acetophenone 1,3-dichlorobenzene benzoyl chlorobenzene toluene benzene aryl chloride aryl halide primary carboxylic acid amide carboxamide group ketone carboxylic acid secondary amine enolate polyamine carbonyl group organohalogen organonitrogen compound amine organochloride logP 3.99 ALOGPS logS -5.5 ALOGPS Water Solubility 1.19e-03 g/l ALOGPS logP 3.98 ChemAxon IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide ChemAxon Traditional IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide ChemAxon Molecular Weight 351.227 ChemAxon Monoisotopic Weight 350.05888318 ChemAxon SMILES [H][C@@](NC1=C(C=CC(C)=C1)C(C)=O)(C(N)=O)C1=C(Cl)C=CC=C1Cl ChemAxon Molecular Formula C17H16Cl2N2O2 ChemAxon InChI InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 ChemAxon InChIKey InChIKey=CJPLEFFCVDQQFZ-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 72.19 ChemAxon Refractivity 93.57 ChemAxon Polarizability 34.8 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.13 ChemAxon pKa (strongest basic) -0.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 449080 PubChem Substance 99443803 ChemSpider 395704 PDB AAP BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication BE0001594 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.02 162044.0 HIV-1 GenBank Gene Database K03455 GenBank Protein Database 1906384 UniProtKB P04585 UniProt Accession POL_HV1H2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >2739 bp ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Acetophenones Benzoyl Derivatives Toluenes Bromobenzenes Aryl Bromides Primary Carboxylic Acid Amides Ketones Carboxylic Acids Enolates Polyamines Secondary Amines Organobromides acetophenone benzoyl toluene bromobenzene aryl bromide aryl halide benzene carboxamide group ketone primary carboxylic acid amide enolate secondary amine carboxylic acid polyamine organobromide organohalogen carbonyl group amine organonitrogen compound logP 4.21 ALOGPS logS -5.6 ALOGPS Water Solubility 1.04e-03 g/l ALOGPS logP 4.31 ChemAxon IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide ChemAxon Traditional IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide ChemAxon Molecular Weight 440.129 ChemAxon Monoisotopic Weight 437.95785306 ChemAxon SMILES [H][C@@](NC1=CC(C)=CC=C1C(C)=O)(C(N)=O)C1=C(Br)C=CC=C1Br ChemAxon Molecular Formula C17H16Br2N2O2 ChemAxon InChI InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 ChemAxon InChIKey InChIKey=FELUFXCUIYHAPB-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 72.19 ChemAxon Refractivity 99.21 ChemAxon Polarizability 37 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.16 ChemAxon pKa (strongest basic) -0.67 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446106 PubChem Substance 99443798 ChemSpider 393550 PDB AAA BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication BE0003804 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in aspartic-type endopeptidase activity Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration (By similarity) gag-pol Integrase:Virion (Potential). Host nucleus (Potential). Host cytoplasm (Potential) None 9.02 163278.4 HIV-1 GeneCards gag-pol GenBank Gene Database K02013 GenBank Protein Database 326420 UniProtKB P03367 UniProt Accession POL_HV1BR CA Capsid protein p24 IN Integrase MA Matrix protein p17 NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHIARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSLSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARTRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAASRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQA IHLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp CGGAGGCTAGAAGGAGAGAGATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAG ATCGATGGGAAAAAATTCGGTTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATA TAGTATGGGCAAGCAGGGAGCTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACAT CAGAAGGCTGTAGACAAATACTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAG AACTTAGATCATTATATAATACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGA TAAAAGACACCAAGGAAGCTTTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAA AAGCACAGCAAGCAGCAGCTGACACAGGACACAGCAGCCAGGTCAGCCAAAATTACCCTA TAGTGCAGAACATCCAGGGGCAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATG CATGGGTAAAAGTAGTAGAAGAGAAGGCTTTCAGCCCAGAAGTGATACCCATGTTTTCAG CATTATCAGAAGGAGCCACCCCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGAC ATCAAGCAGCCATGCAAATGTTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATA GAGTGCATCCAGTGCATGCAGGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAA GTGACATAGCAGGAACTACTAGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATC CACCTATCCCAGTAGGAGAAATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAG TAAGAATGTATAGCCCTACCAGCATTCTGGACATAAGACAAGGACCAAAAGAACCCTTTA GAGACTATGTAGACCGGTTCTATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAA AAAATTGGATGACAGAAACCTTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTT TAAAAGCATTGGGACCAGCAGCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTGG GAGGACCCGGCCATAAGGCAAGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATTCAG CTACCATAATGATGCAAAGAGGCAATTTTAGGAACCAAAGAAAGATTGTTAAGTGTTTCA ATTGTGGCAAAGAAGGGCACATAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTT GGAAATGTGGAAAGGAAGGACACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTT TAGGGAAGATCTGGCCTTCCTACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAG AGCCAACAGCCCCACCATTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGA GCTTCAGGTCTGGGGTAGAGACAACAACTCCCTCTCAGAAGCAGGAGCCGATAGACAAGG AACTGTATCCTTTAACTTCCCTCAGATCACTCTTTGGCA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aminobenzoic Acid Derivatives Anilides Benzoic Acids Benzoyl Derivatives Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids aminobenzoate acetanilide benzoic acid benzoic acid or derivative benzoyl benzene carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate organonitrogen compound amine logP -1.2 ALOGPS logS -3.1 ALOGPS Water Solubility 2.29e-01 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name [(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium ChemAxon Traditional IUPAC Name [(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium ChemAxon Molecular Weight 252.2466 ChemAxon Monoisotopic Weight 252.098430951 ChemAxon SMILES CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O ChemAxon Molecular Formula C11H14N3O4 ChemAxon InChI InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1 ChemAxon InChIKey InChIKey=FJGXEWVOOHZQDN-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 123.14 ChemAxon Refractivity 77.69 ChemAxon Polarizability 25.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.02 ChemAxon pKa (strongest basic) 7.98 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446325 PubChem Substance 46506573 BindingDB 50032859 PDB ST6 BE0001468 Neuraminidase Influenza A virus (strain A/Tokyo/3/1967 H2N2) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Neuraminidase Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus release. Additionally helps virus spread through the circulation by further removing sialic acids from the cell surface. These cleavages prevent self-aggregation and ensure the efficient spread of the progeny virus from cell to cell. Otherwise, infection would be limited to one round of replication. Described as a receptor-destroying enzyme because it cleaves a terminal sialic acid from the cellular receptors. May facilitate viral invasion of the upper airways by cleaving the sialic acid moities on the mucin of the airway epithelial cells. Likely to plays a role in the budding process through its association with lipid rafts during intracellular transport. May additionally display a raft-association independent effect on budding. Plays a role in the determination of host range restriction on replication and virulence. Sialidase activity in late endosome/lysosome traffic seems to enhance virus replication NA Virion; virion membrane. Cell membrane; apical cell membrane; single-pass type II membrane protein ( 7-35 6.79 52131.0 Influenza A virus (strain A/Tokyo/3/1967 H2N2) GenBank Gene Database K01393 GenBank Protein Database 1480200 UniProtKB P06820 UniProt Accession NRAM_I67A0 EC 3.2.1.18 >Neuraminidase MNPNQKIITIGSVSLTIATVCFLMQIAILVTTVTLHFKQHECDSPASNQVMPCEPIIIER NITEIVYLNNTTIEKEICPKVVEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREP YVSCDPVKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSS SSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVV MTDGSASGRADTRILFIEEGKIVHISPLAGSAQHVEECSCYPRYPGVRCICRDNWKGSNR PVVDINMEDYSIDSSYVCSGLVGDTPRNDDRSSNSNCRNPNNERGTQGVKGWAFDNGNDL WMGRTISKDLRSGYETFKVIGGWSTPNSKSQINRQVIVDSDNRSGYSGIFSVEGKSCINR CFYVELIRGRKQETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI >1410 bp ATGAATCCAAATCAAAAGATAATAACAATTGGCTCTGTCTCTCTCACCATTGCAACAGTA TGCTTTCTCATGCAGATTGCCATCTTGGTAACTACTGTAACATTGCACTTTAAGCAACAT GAGTGCGACTCCCCCGCGAGCAACCAAGTAATGCCGTGTGAACCAATAATAATAGAAAGG AACATAACAGAGATAGTGTATTTGAATAACACCACCATAGAGAAAGAGATATGCCCCAAA GTAGTGGAATACAGAAATTGGTCAAAGCCGCAATGTCAAATTACAGGATTTGCACCTTTT TCTAAGGACAATTCAATCCGGCTTTCTGCTGGTGGGGACATTTGGGTGACGAGAGAACCT TATGTGTCATGCGATCCTGTCAAGTGTTATCAATTTGCACTCGGGCAGGGGACCACACTA GACAACAAACATTCAAATGACACAGTACATGATAGAATCCCTCATCGAACCCTATTAATG AATGAGTTGGGTGTTCCATTTCACTTAGGAACCAGGCAAGTGTGTATAGCATGGTCCAGC TCAAGTTGTCACGATGGAAAAGCATGGCTGCATGTTTGTATCACTGGGGATGATAAAAAT GCAACTGCTAGCTTCATTTATGACGGGAGGCTTGTGGACAGTATTGGTTCATGGTCTCAA AATATCCTCAGAACCCAGGAGTCGGAATGCGTTTGTATCAATGGGACTTGCACAGTAGTA ATGACTGATGGAAGTGCTTCAGGAAGAGCCGATACTAGAATACTATTCATTGAAGAGGGG AAAATTGTCCATATTAGCCCATTGGCAGGAAGTGCTCAGCATGTAGAGGAGTGTTCCTGT TATCCTCGATATCCTGGCGTCAGATGTATCTGCAGAGACAACTGGAAAGGCTCTAATAGG CCCGTCGTAGACATAAATATGGAAGATTATAGCATTGATTCCAGTTATGTGTGCTCAGGG CTTGTTGGCGACACACCTAGAAACGATGACAGATCTAGCAATAGCAATTGCAGGAATCCT AACAATGAGAGAGGGACTCAAGGAGTGAAAGGCTGGGCCTTTGACAATGGAAATGACTTG TGGATGGGAAGAACAATCAGCAAGGATTTACGCTCAGGTTATGAAACTTTCAAAGTCATT GGTGGTTGGTCCACACCTAATTCCAAATCGCAGATCAATAGACAAGTCATAGTTGACAGT GATAATCGGTCAGGTTACTCTGGTATTTTCTCTGTTGAGGGCAAAAGCTGCATCAATAGG TGCTTTTATGTGGAGTTGATAAGGGGAAGGAAACAGGAGACTAGAGTATGGTGGACCTCA AACAGTATTGTTGTGTTTTGTGGCACTTCAGGTACCTATGGAACAGGCTCATGGCCTGAT GGGGCGAACATCAATTTCATGCCTATATAA PF00064 Neur component cell component membrane function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function alpha-sialidase activity function exo-alpha-sialidase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aminobenzoic Acid Derivatives Benzoic Acid Esters Benzylethers Benzoyl Derivatives Pyrrolidinecarboxamides Tertiary Carboxylic Acid Amides Carboxylic Acid Esters Tertiary Amines Enolates Carboxylic Acids Dialkylamines Dialkyl Ethers Polyamines Monoalkylamines aminobenzoate benzoate ester benzylether benzoic acid or derivative pyrrolidine-2-carboxamide benzoyl pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine carboxamide group carboxylic acid ester tertiary amine secondary amine secondary aliphatic amine polyamine ether enolate carboxylic acid dialkyl ether amine primary aliphatic amine primary amine organonitrogen compound logP 0.24 ALOGPS logS -3.1 ALOGPS Water Solubility 3.17e-01 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate ChemAxon Traditional IUPAC Name methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate ChemAxon Molecular Weight 403.4754 ChemAxon Monoisotopic Weight 403.221954441 ChemAxon SMILES [H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN ChemAxon Molecular Formula C20H29N5O4 ChemAxon InChI InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1 ChemAxon InChIKey InChIKey=USDCNOQKDUFKRD-IKGGRYGDSA-N ChemAxon Polar Surface Area (PSA) 125.79 ChemAxon Refractivity 109.06 ChemAxon Polarizability 43.47 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.79 ChemAxon pKa (strongest basic) 9.45 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11840913 PubChem Substance 99443799 ChemSpider 10015418 PDB AAF BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aminocyclitols and Derivatives Fluorobenzenes Aryl Fluorides Sulfones Pyrrolidines Tertiary Carboxylic Acid Amides Oxadiazolidines Tertiary Amines Sulfoxides Polyamines Enolates Dialkylamines Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides aminocyclitol derivative cyclitol derivative fluorobenzene benzene aryl halide aryl fluoride sulfone pyrrolidine cyclic alcohol 1,2,4-oxadiazolidine sulfonyl tertiary carboxylic acid amide sulfoxide tertiary amine carboxamide group polyamine secondary amine secondary aliphatic amine enolate carboxylic acid organonitrogen compound organofluoride organohalogen amine primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 0.38 ALOGPS logS -2.9 ALOGPS Water Solubility 6.55e-01 g/l ALOGPS logP 0.72 ChemAxon IUPAC Name (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one ChemAxon Traditional IUPAC Name (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one ChemAxon Molecular Weight 458.523 ChemAxon Monoisotopic Weight 458.179932504 ChemAxon SMILES [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)S(C)(=O)=O ChemAxon Molecular Formula C20H28F2N4O4S ChemAxon InChI InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1 ChemAxon InChIKey InChIKey=PTAHVQJZNFGPHN-MQPLHJKPSA-N ChemAxon Polar Surface Area (PSA) 113.76 ChemAxon Refractivity 119.31 ChemAxon Polarizability 45.04 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 19.67 ChemAxon pKa (strongest basic) 8.37 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937042 PubChem Substance 99443464 PDB 315 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aminothiazoles Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates 1,3-thiazolamine thiazole azole secondary carboxylic acid amide carboxamide group carboxylic acid enolate polyamine amine organonitrogen compound logP 1.35 ALOGPS logS -2.9 ALOGPS Water Solubility 2.88e-01 g/l ALOGPS logP 1.29 ChemAxon IUPAC Name N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide ChemAxon Traditional IUPAC Name N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide ChemAxon Molecular Weight 239.294 ChemAxon Monoisotopic Weight 239.072847365 ChemAxon SMILES O=C(NC1CCCC1)C(=O)NC1=NC=CS1 ChemAxon Molecular Formula C10H13N3O2S ChemAxon InChI InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15) ChemAxon InChIKey InChIKey=BJHPYHUDDCVBNG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 71.09 ChemAxon Refractivity 60.53 ChemAxon Polarizability 24.35 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.93 ChemAxon pKa (strongest basic) -0.16 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2255489 PubChem Substance 99444062 ChemSpider 1687578 PDB CT0 BE0002012 Methionine aminopeptidase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 5.83 29331.0 Escherichia coli (strain K12) GenBank Gene Database M15106 GenBank Protein Database 146727 UniProtKB P0AE18 UniProt Accession MAP1_ECOLI EC 3.4.11.18 MAP Peptidase M >Methionine aminopeptidase MAISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACL GYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTI MGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEE PQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVV TDNGCEILTLRKDDTIPAIISHDE >795 bp ATGGCTATCTCAATCAAGACCCCAGAAGATATCGAAAAAATGCGCGTCGCTGGCCGACTG GCTGCCGAAGTGCTGGAGATGATCGAACCGTATGTTAAACCGGGCGTCAGCACCGGCGAG CTGGATCGCATCTGTAATGATTACATTGTTAATGAACAACACGCGGTTTCTGCCTGCCTC GGCTATCACGGCTATCCGAAATCCGTTTGCATCTCTATTAATGAAGTGGTGTGCCACGGT ATCCCGGACGATGCTAAGCTGCTGAAAGATGGCGATATCGTTAACATTGATGTCACCGTA ATCAAAGATGGTTTCCACGGCGATACCTCGAAAATGTTTATCGTCGGTAAGCCGACCATC ATGGGCGAACGTCTGTGCCGCATCACGCAAGAAAGCCTGTACCTGGCGCTACGCATGGTA AAACCAGGCATTAATCTGCGCGAAATCGGTGCGGCGATTCAGAAATTTGTCGAAGCAGAA GGCTTCTCCGTCGTTCGTGAATATTGCGGACACGGTATTGGTCGCGGCTTCCATGAAGAA CCGCAGGTGCTGCACTATGACTCCCGTGAAACCAACGTCGTACTGAAACCTGGGATGACG TTCACCATCGAGCCAATGGTCAACGCGGGTAAAAAAGAGATCCGCACCATGAAAGATGGC TGGACGGTAAAAACCAAAGATCGCAGCTTGTCTGCACAATATGAGCATACTATTGTGGTG ACTGATAACGGCTGCGAAATTCTGACGCTACGCAAGGATGACACCATCCCGGCGATAATC TCGCACGACGAATAA PF00557 Peptidase_M24 function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Benzenesulfonamides Naphthalenes Phenylpropylamines Diazinanes Piperazines Sulfonamides Sulfonyls Tertiary Carboxylic Acid Amides Tertiary Amines Enolates Carboxamidines Carboxylic Acids Polyamines acene amphetamine or derivative benzenesulfonamide naphthalene phenylpropylamine 1,4-diazinane piperazine benzene sulfonyl sulfonic acid derivative tertiary carboxylic acid amide sulfonamide carboxamide group tertiary amine carboxylic acid polyamine amidine enolate carboxylic acid amidine organonitrogen compound amine logP 1.44 ALOGPS logS -4.2 ALOGPS Water Solubility 2.95e-02 g/l ALOGPS logP 0.75 ChemAxon IUPAC Name 3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide ChemAxon Traditional IUPAC Name 3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzenecarboximidamide ChemAxon Molecular Weight 507.605 ChemAxon Monoisotopic Weight 507.194025131 ChemAxon SMILES CC(=O)N1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1 ChemAxon Molecular Formula C26H29N5O4S ChemAxon InChI InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1 ChemAxon InChIKey InChIKey=ZUWBXGHMVKDMQO-DEOSSOPVSA-N ChemAxon Polar Surface Area (PSA) 136.66 ChemAxon Refractivity 148.37 ChemAxon Polarizability 53.17 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.02 ChemAxon pKa (strongest basic) 11.47 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 178051 PubChem Substance 46504514 BindingDB 50060038 PDB FD4 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Benzenesulfonamides Naphthalenes Sulfonyls Sulfonamides Hydroxamic Acids Enolates Polyamines acene amphetamine or derivative naphthalene benzenesulfonamide benzene sulfonic acid derivative sulfonyl sulfonamide carboxamide group hydroxamic acid polyamine enolate amine organonitrogen compound logP 3.14 ALOGPS logS -6 ALOGPS Water Solubility 4.31e-04 g/l ALOGPS logP 3.67 ChemAxon IUPAC Name (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide ChemAxon Traditional IUPAC Name (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide ChemAxon Molecular Weight 420.481 ChemAxon Monoisotopic Weight 420.114377828 ChemAxon SMILES [H][C@](CC1=CC2=C(C=CC=C2)C=C1)(NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)NO ChemAxon Molecular Formula C23H20N2O4S ChemAxon InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1 ChemAxon InChIKey InChIKey=MMOUXLMPQFMDRD-JOCHJYFZSA-N ChemAxon Polar Surface Area (PSA) 95.5 ChemAxon Refractivity 114.8 ChemAxon Polarizability 43.4 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.69 ChemAxon pKa (strongest basic) -5.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9823454 PubChem Substance 99444332 ChemSpider 7999201 PDB GVR BE0004110 UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Cell wall/membrane/envelope biogenesis Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell lpxC Cytoplasmic None 5.0 33434.8 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GeneCards lpxC GenBank Gene Database U19797 GenBank Protein Database 6715617 UniProtKB P47205 UniProt Accession LPXC_PSEAE Protein envA UDP-3-O-acyl-GlcNAc deacetylase >UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGET TMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQ EQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTS FVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKIL DAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRPA AAV >960 bp ATGAACCTTTGCCTCGATAGCCTGCTGAACGGCACCCAGGATCCCAAGGCGTTCGGCCGT GTCGCCGTGCTGTTCGGCGGCAAGAGCGCCGAGCGCGAGGTGTCGCTGAAGTCCGGCGCG ATGGTCCTGCAATCCCTGCTGGCCGCCGGGGTCGATGCCTTCGGCATCGATGTCGGCGAA GACCTGCTGCAACGCCTGGTCGAGGAGAAGATCGACCGTGCCTTCATCATTCTCCACGGT CGTGGCGGCGAGGATGGCAGCATGCAGGGCCTGCTCGAGTGCGCGGGCATTCCCTACACC GGCAGCGGCGTGCTGGCCTCGGCGCTGGCGATGGACAAGCTGCGGACCAAGCGGGTCTGG CTCAGCCTCGGCCTGCCGACCCCGGACTACGCGGTGCTGGCCAGCGAGGATGACTGCCGC GAAGCGGCGCAGCGACTGGGTTTCCCGCTGATCGTCAAGCCGGCTCACGAAGGCTCGAGC ATCGGCATGGCCAAGGTCGGCGGGCTCGACGAATTGATCGCGGCGTGGCGCGAAGCGGCC CGCTACGACTCGCAGGTGCTGGTCGAGCAGTGGATCAGCGGCCCGGAATTCACCGTGGCG ACCTTGCGCGGGCAGGTGCTGCCGGCGATCCGCCTGGGCACGCCGCACACCTTCTACGAC TACGACGCCAAGTACCTGGCCAGCGATACCCGCTACCAGGTGCCCTGCGGTCTCGACGAG GCCAAGGAACGCGAGCTGAAGGAACTCACCGCGCGCGCCTGCGACGCCCTGGGCATCCAG GGCTGGGGGCGGGCGGACGTGATGCAGGACGCCGAAGGGCGTTTCTGGCTGCTTGAAGTC AACACCGCACCGGGCATGACCGACCACAGCCTGGTGCCTATGGCCGCGCGGGCCGCCGGC CTGGATTTCCAGCAACTGGTGCTGGCGATCCTGGCCGATAGCCGCGAGGCGAGGGGATAA PF03331 LpxC function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase activity function catalytic activity process metabolism process primary metabolism process lipid metabolism process cellular lipid metabolism process lipid A metabolism process physiological process process lipid A biosynthesis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Benzenesulfonamides Phenylpropylamines Naphthalenes N-Acylpiperidines Piperidinecarboxylic Acids Sulfonamides Tertiary Carboxylic Acid Amides Sulfonyls Tertiary Amines Carboxylic Acid Esters Ethers Enolates Carboxamidines Carboxylic Acids Polyamines acene amphetamine or derivative benzenesulfonamide phenylpropylamine naphthalene n-acyl-piperidine piperidinecarboxylic acid piperidine benzene sulfonic acid derivative tertiary carboxylic acid amide sulfonyl sulfonamide tertiary amine carboxamide group carboxylic acid ester amidine carboxylic acid ether carboxylic acid amidine polyamine enolate amine organonitrogen compound logP 2.25 ALOGPS logS -4.7 ALOGPS Water Solubility 9.70e-03 g/l ALOGPS logP 1.9 ChemAxon IUPAC Name methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate ChemAxon Traditional IUPAC Name methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate ChemAxon Molecular Weight 522.616 ChemAxon Monoisotopic Weight 522.19369078 ChemAxon SMILES COC(=O)C1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1 ChemAxon Molecular Formula C27H30N4O5S ChemAxon InChI InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1 ChemAxon InChIKey InChIKey=JJLGQWCKMHPBEB-DEOSSOPVSA-N ChemAxon Polar Surface Area (PSA) 142.65 ChemAxon Refractivity 151.2 ChemAxon Polarizability 54.56 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.02 ChemAxon pKa (strongest basic) 11.47 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446605 PubChem Substance 46505587 ChemSpider 3673694 PDB FD2 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Naphthalenes Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Monoalkylamines acene naphthalene amphetamine or derivative benzene carboxamide group primary carboxylic acid amide enolate polyamine carboxylic acid primary amine primary aliphatic amine amine organonitrogen compound logP 1.31 ALOGPS logS -3.2 ALOGPS Water Solubility 1.26e-01 g/l ALOGPS logP 1.26 ChemAxon IUPAC Name (2S)-2-amino-3-(naphthalen-1-yl)propanamide ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(naphthalen-1-yl)propanamide ChemAxon Molecular Weight 214.2631 ChemAxon Monoisotopic Weight 214.11061308 ChemAxon SMILES [H][C@](N)(CC1=CC=CC2=C1C=CC=C2)C(N)=O ChemAxon Molecular Formula C13H14N2O ChemAxon InChI InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1 ChemAxon InChIKey InChIKey=DGFMSNJYBBNHCX-LBPRGKRZSA-N ChemAxon Polar Surface Area (PSA) 69.11 ChemAxon Refractivity 63.39 ChemAxon Polarizability 23.02 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.45 ChemAxon pKa (strongest basic) 7.99 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288981 PubChem Substance 99444724 ChemSpider 4451039 PDB NAM BE0001400 Pol polyprotein FIV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Pol polyprotein Nucleotide transport and metabolism During replicative cycle of retroviruses, the reverse- transcribed viral DNA is integrated into the host chromosome by the viral integrase enzyme. RNase H activity is associated with the reverse transcriptase pol Cytoplasmic None 8.06 127496.0 FIV GenBank Gene Database M25381 GenBank Protein Database 323935 UniProtKB P16088 UniProt Accession POL_FIVPE Deoxyuridine 5'-triphosphate nucleotidohydrolase dUTPase EC 2.7.7.49 EC 3.1.26.4 EC 3.4.23.- EC 3.6.1.23 IN] Integrase Pol polyprotein [Contains: Protease Retropepsin Reverse transcriptase/ribonuclease H RT >Pol polyprotein [Contains: Protease KEFGKLEGGASCSPSESNAASSNAICTSNGGETIGFVNYNKVGTTTTLEKRPEILIFVNG YPIKFLLDTGADITILNRRDFQVKNSIENGRQNMIGVGGGKRGTNYINVHLEIRDENYKT QCIFGNVCVLEDNSLIQPLLGRDNMIKFNIRLVMAQISDKIPVVKVKMKDPNKGPQIKQW PLTNEKIEALTEIVERLEKEGKVKRADSNNPWNTPVFAIKKKSGKWRMLIDFRELNKLTE KGAEVQLGLPHPAGLQIKKQVTVLDIGDAYFTIPLDPDYAPYTAFTLPRKNNAGPGRRFV WCSLPQGWILSPLIYQSTLDNIIQPFIRQNPQLDIYQYMDDIYIGSNLSKKEHKEKVEEL RKLLLWWGFETPEDKLQEEPPYTWMGYELHPLTWTIQQKQLDIPEQPTLNELQKLAGKIN WASQAIPDLSIKALTNMMRGNQNLNSTRQWTKEARLEVQKAKKAIEEQVQLGYYDPSKEL YAKLSLVGPHQISYQVYQKDPEKILWYGKMSRQKKKAENTCDIALRACYKIREESIIRIG KEPRYEIPTSREAWESNLINSPYLKAPPPEVEYIHAALNIKRALSMIKDAPIPGAETWYI DGGRKLGKAAKAAYWTDTGKWRVMDLEGSNQKAEIQALLLALKAGSEEMNIITDSQYVIN IILQQPDMMEGIWQEVLEELEKKTAIFIDWVPGHKGIPGNEEVDKLCQTMMIIEGDGILD KRSEDAGYDLLAAKEIHLLPGEVKVIPTGVKLMLPKGYWGLIIGKSSIGSKGLDVLGGVI DEGYRGEIGVIMINVSRKSITLMERQKIAQLIILPCKHEVLEQGKVVMDSERGDNGYGST GVFSSWVDRIEEAEINHEKFHSDPQYLRTEFNLPKMVAEEIRRKCPVCRIIGEQVGGQLK IGPGIWQMDCTHFDGKIILVGIHVESGYIWAQIISQETADCTVKAVLQLLSAHNVTELQT DNGPNFKNQKMEGVLNYMGVKHKFGIPGNPQSQALVENVNHTLKVWIQKFLPETTSLDNA LSLAVHSLNFKRRGRIGGMAPYELLAQQESLRIQDYFSAIPQKLQAQWIYYKDQKDKKWK GPMRVEYWGQGSVLLKDEEKGYFLIPRRHIRRVPEPCALPEGDE >2993 bp GTGTCTTAGAAGATAACTCATTAATACAACCATTATTAGGGAGAGATAATATGATTAAAT TCAATATTAGGTTAGTAATGGCTCAAATTTCTGATAAGATTCCAGTAGTAAAAGTAAAAA TGAAGGATCCTAATAAAGGACCTCAAATAAAACAATGGCCATTAACAAATGAAAAAATTG AAGCCTTAACAGAAATAGTAGAAAGACTAGAAAGAGAAGGGAAAGTAAAAAGAGCAGATC CAAATAATCCATGGAATACACCAGTATTTGCTATAAAAAAGAAAAGTGGAAAATGGAGAA TGCTCATAGATTTTAGAGAATTAAACAAACTAACTGAGAAAGGAGCAGAGGTCCAGTTGG GACTACCTCATCCTGCTGGTTTACAAATAAAAAAACAAGTAACAGTATTAGATATAGGGG ATGCATATTTCACCATTCCTCTTGATCCAGATTATGCTCCTTATACAGCATTTACTTTAC CTAGAAAAAATAATGCGGGACCAGGAAGGAGATTTGTGTGGTGTAGTCTACCACAAGGCT GGATTTTAAGTCCATTGATATATCAAAGTACATTAGATAATATAATACAACCTTTTATTA GACAAAATCCTCAATTAGATATTTACCAATATATGGATGACATTTATATAGGATCAAATT TAAGTAAAAAGGAGCATAAAGAAAAGGTAGAAGAATTAAGAAAATTACTATTATGGTGGG GATTTGAAACTCCAGAAGATAAATTACAGGAAGAACCCCCATATACATGGATGGGTTATG AATTACATCCATTAACATGGACAATACAACAGAAACAGTTAGACATTCCAGAACAGCCCA CTCTAAATGAGTTGCAAAAATTAGCAGGAAAAATTAATTGGGCTAGCCAAGCTATTCCAG ACTTGAGTATAAAAGCATTAACTAACATGATGAGAGGAAATCAAAACCTAAATTCAACAA GACAATGGACTAAAGAAGCTCGACTGGAAGTACAAAAGGCAAAAAAGGCTATAGAAGAAC AAGTACAACTAGGATACTATGACCCCAGTAAGGAGTTATATGCTAAATTAAGTTTGGTGG GACCACATCAAATAAGTTATCAAGTATATCAGAAGGATCCAGAAAAGATACTATGGTATG GAAAAATGAGTAGACAAAAGAAAAAGGCAGAAAATACATGTGATATAGCCTTAAGAGCAT GCTATAAGATAAGAGAAGAGTCTATTATAAGAATAGGAAAAGAACCAAGATATGAAATAC CTACTTCTAGAGAAGCCTGGGAATCAAATTTAATTAATTCACCATATCTTAAGGCCCCAC CTCCTGAGGTAGAATATATCCATGCTGCTTTGAATATAAAGAGAGCGTTAAGTATGATAA AAGATGCTCCAATACCAGGAGCAGAAACATGGTATATAGATGGAGGTAGAAAGCTAGGAA AAGCAGCAAAAGCAGCCTATTGGACAGATACAGGAAAGTGGCAAGTGATGGAATTAGAAG GCAGTAATCAGAAGGCAGAAATACAAGCATTATTATTGGCATTAAAAGCAGGATCAGAGG AGATGAATATTATAACAGATTCACAATATGTTATAAATATTATTCTTCAACAACCAGATA TGATGGAGGGAATCTGGCAAGAAGTTTTAGAAGAATTGGAGAAGAAAACAGCAATATTTA TAGATTGGGTCCCAGGACATAAAGGTATTCCAGGAAATGAGGAAGTAGATAAGCTTTGTC AAACAATGATGATAATAGAAGGGGATGGGATATTAGATAAAAGGTCAGAAGATGCAGGAT ATGATTTATTAGCTGCAAAAGAAATACATTTATTGCCAGGAGAGGTAAAAGTAATACCAA CAGGGGTAAAGCTAATGTTGCCTAAAGGATATTGGGGATTAATAATAGGAAAAAGCTCGA TAGGGAGTAAAGGATTGGATGTATTAGGAGGGGTAATAGACGAAGGATATCGAGGTGAAA TTGGAGTAATAATGATTAATGTATCAAGAAAATCAATCACCTTAATGGAACGACAAAAGA TAGCACAATTAATAATATTGCCTTGTAAACATGAAGTATTAGAACAAGGAAAAGTAGTAA TGGATTCAGAGAGAGGAGACAATGGTTATGGGTCAACAGGAGTATTCTCCTCTTGGGTTG ACAGAATTGAGGAAGCAGAAATAAATCATGAAAAATTTCACTCAGATCCACAGTACTTAA GGACTGAATTTAATTTACCTAAAATGGTAGCAGAAGAGATAAGACGAAAATGCCCAGTAT GCAGAATCAGAGGAGAACAAGTGGGAGGACAATTGAAAATAGGGCCTGGTATCTGGCAAA TGGATTGCACACACTTTGATGGCAAAATAATTCTTGTGGGTATACATGTGGAATCAGGAT ATATATGGGCACAAATAATTTCTCAAGAAACTGCTGACTGTACAGTTAAAGCTGTCTTAC AATTGTTGAGTGCTCATAATGTTACTGAATTACAAACAGATAATGGACCAAATTTTAAAA ATCAAAAGATGGAAGGAGTACTCAATTACATGGGTGTGAAACATAAGTTTGGTATCCCAG GGAACCCACAGTCACAAGCATTAGTTGAAAATGTAAATCATACATTAAAAGTTTGGATTC GGAAATTTTTGCCTGAAACAACCTCCTTGGATAATGCCTTATCTCTCGCTGTACATAGTC TCAATTTTAAAAGAAGAGGTAGGATAGGAGGGATGGCCCCTTATGAATTATTAGCACAAC AAGAATCCTTAAGAATACAAGATTATTTTTCTGCAATACCACAAAAATTGCAAGCACAGT GGATTTATTATAAAGATCAAAAAGATAAGAAATGGAAAGGACCAATGAGAGTAGAATACT GGGGACAGGGATCAGTATTATTAAAGGATGAAGAGAAGGGATATTTTCTTATACCTAGGA GACACATAAGGAGAGTTCCAGAACCCTGCGCTCTTCCTGAAGGGGATGAGTGA PF00078 RVT_1 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00692 dUTPase function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function DNA binding function ribonuclease H activity function RNA binding function integrase activity function hydrolase activity function nucleotidyltransferase activity function ion binding function aspartic-type endopeptidase activity function cation binding function nuclease activity function transition metal ion binding function peptidase activity function RNA-directed DNA polymerase activity function transferase activity function endopeptidase activity function binding function endonuclease activity function zinc ion binding function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function hydrolase activity, acting on ester bonds process metabolism process DNA replication process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA metabolism process nucleotide metabolism process macromolecule metabolism process DNA integration process pyrimidine nucleotide metabolism process DNA recombination process pyrimidine nucleoside triphosphate metabolism process protein metabolism process pyrimidine deoxyribonucleoside triphosphate metabolism process cellular protein metabolism process dUTP metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Phenylpropylamines Benzenesulfonamides Benzamides Benzoyl Derivatives Sulfonyls Sulfonamides Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Ethers Polyamines Monoalkylamines amphetamine or derivative phenylpropylamine benzenesulfonamide benzamide benzoyl benzene sulfonamide sulfonyl sulfonic acid derivative secondary carboxylic acid amide carboxamide group enolate polyamine ether carboxylic acid amine primary aliphatic amine primary amine organonitrogen compound logP 0.65 ALOGPS logS -4.2 ALOGPS Water Solubility 3.19e-02 g/l ALOGPS logP -0.2 ChemAxon IUPAC Name (2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide ChemAxon Traditional IUPAC Name (2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide ChemAxon Molecular Weight 478.562 ChemAxon Monoisotopic Weight 478.188605402 ChemAxon SMILES [H][C@](N)(CC1=CC=CC=C1)C(=O)NCCOCCOCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O ChemAxon Molecular Formula C22H30N4O6S ChemAxon InChI InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1 ChemAxon InChIKey InChIKey=QNZDHHNWUXIYOH-FQEVSTJZSA-N ChemAxon Polar Surface Area (PSA) 162.84 ChemAxon Refractivity 124.14 ChemAxon Polarizability 51.86 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.96 ChemAxon pKa (strongest basic) 8 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444849 PubChem Substance 99444181 ChemSpider 392658 PDB EG3 BE0000322 Carbonic anhydrase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Phenylpropylamines Iodobenzenes Aryl Iodides Hydroxamic Acids Polyamines Enolates Organoiodides Monoalkylamines amphetamine or derivative phenylpropylamine iodobenzene aryl iodide aryl halide benzene carboxamide group hydroxamic acid polyamine enolate primary amine amine organohalogen primary aliphatic amine organoiodide organonitrogen compound logP 1.17 ALOGPS logS -3.1 ALOGPS Water Solubility 2.56e-01 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name (2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide ChemAxon Traditional IUPAC Name (2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide ChemAxon Molecular Weight 306.1003 ChemAxon Monoisotopic Weight 305.986521026 ChemAxon SMILES [H][C@@](N)(CC1=CC=C(I)C=C1)C(=O)NO ChemAxon Molecular Formula C9H11IN2O2 ChemAxon InChI InChI=1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1 ChemAxon InChIKey InChIKey=AJEPKWPHKPETBM-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 62.07 ChemAxon Polarizability 24.22 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.8 ChemAxon pKa (strongest basic) 7.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288643 PubChem Substance 46507696 ChemSpider 4450764 PDB IPO BE0001395 Bacterial leucyl aminopeptidase Vibrio proteolyticus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bacterial leucyl aminopeptidase Involved in peptidase activity Release of an N-terminal amino acid, preferentially leucine, but not glutamic or aspartic acids Secreted protein None 4.49 54232.0 Vibrio proteolyticus GenBank Gene Database Z11993 GenBank Protein Database 48474 UniProtKB Q01693 UniProt Accession AMPX_VIBPR Bacterial leucyl aminopeptidase precursor EC 3.4.11.10 >Bacterial leucyl aminopeptidase precursor MKYTKTLLAMVLSATFCQAYAEDKVWISIGADANQTVMKSGAESILPNSVASSGQVWVGQ VDVAQLAELSHNMHEEHNRCGGYMVHPSAQSAMAASAMPTTLASFVMPPITQQATVTAWL PQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYN QKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSE NNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFIT DYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPR IHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATGDTPTPGNQLEDGVPVTDLSGSRG SNVWYTFELETQKNLQITTSGGYGDLDLYVKFGSKASKQNWDCRPYLSGNNEVCTFNNAS PGTYSVMLTGYSNYSGASLKASTF >1515 bp ATGAAATATACCAAAACGTTACTGGCTATGGTTCTTTCCGCCACTTTTTGTCAGGCTTAC GCCGAAGACAAAGTGTGGATCTCAATTGGTGCGGACGCCAATCAAACGGTGATGAAGTCC GGGGCAGAATCCATTCTTCCGAATTCCGTCGCCAGCAGTGGTCAGGTGTGGGTTGGACAA GTCGATGTCGCTCAGCTCGCTGAGCTTTCGCATAATATGCACGAAGAGCATAATCGCTGT GGTGGGTACATGGTACACCCTTCAGCGCAAAGTGCGATGGCGGCAAGTGCGATGCCCACT ACGCTAGCCAGCTTCGTGATGCCGCCGATTACACAGCAGGCGACCGTCACAGCGTGGCTG CCTCAGGTTGACGCGTCACAAATCACCGGGACCATCAGTTCGCTGGAGAGCTTCACCAAC CGTTTTTACACCACCACTTCTGGAGCTCAGGCCTCGGACTGGATAGCCAGCGAATGGCAG GCTCTGTCAGCCTCTCTGCCCAATGCCAGCGTCAAGCAAGTGTCTCACTCAGGCTACAAC CAAAAGTCGGTCGTTATGACCATTACAGGCTCAGAAGCGCCTGACGAGTGGATTGTGATT GGTGGTCACCTTGATTCGACCATTGGTTCACACACCAACGAACAAAGTGTTGCACCGGGT GCGGATGATGATGCTTCGGGTATCGCAGCCGTCACTGAAGTGATCCGTGTGCTGTCAGAG AACAACTTCCAACCAAAACGTAGCATTGCCTTCATGGCTTATGCCGCTGAGGAAGTCGGC TTGCGTGGTTCACAAGATCTGGCGAATCAGTATAAATCCGAAGGTAAAAACGTGGTTTCC GCCCTGCAACTGGACATGACCAACTACAAAGGTTCTGCCCAAGATGTCGTGTTTATCACC GATTACACTGACAGCAACTTCACTCAATATCTGACGCAGCTAATGGACGAGTATTTGCCG AGTCTGACTTACGGTTTCGATACTTGCGGGTACGCCTGTTCTGATCACGCATCATGGCAC AACGCTGGCTACCCCGCCGCCATGCCGTTTGAGTCGAAGTTCAACGATTACAATCCGCGT ATTCACACCACTCAAGATACGTTGGCGAACTCCGATCCAACCGGCTCTCATGCCAAGAAG TTCACTCAGTTAGGTCTTGCTTATGCGATTGAAATGGGCAGCGCAACCGGTGACACACCA ACACCAGGCAATCAGCTGGAAGACGGTGTGCCTGTCACCGATTTGTCTGGTAGCCGAGGC AGCAACGTATGGTATACGTTTGAACTGGAAACCCAGAAAAACCTGCAAATCACCACCTCT GGTGGCTATGGTGATCTGGACTTGTATGTGAAGTTTGGCAGTAAAGCCAGCAAACAGAAC TGGGATTGCCGCCCATATCTCAGTGGGAACAACGAAGTCTGTACGTTCAACAATGCTTCA CCAGGCACCTACTCCGTCATGCTGACAGGGTACTCCAACTACAGCGGAGCCAGCCTGAAA GCCAGCACTTTCTGA PF04389 Peptidase_M28 PF04151 PPC function hydrolase activity function peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Phenylpropylamines Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Monoalkylamines amphetamine or derivative phenylpropylamine benzene primary carboxylic acid amide carboxamide group enolate carboxylic acid polyamine primary amine primary aliphatic amine amine organonitrogen compound logP -0.1 ALOGPS logS -1.8 ALOGPS Water Solubility 2.77e+00 g/l ALOGPS logP 0.27 ChemAxon IUPAC Name (2S)-2-amino-3-phenylpropanamide ChemAxon Traditional IUPAC Name phenylalanine amide ChemAxon Molecular Weight 164.2044 ChemAxon Monoisotopic Weight 164.094963016 ChemAxon SMILES [H][C@](N)(CC1=CC=CC=C1)C(N)=O ChemAxon Molecular Formula C9H12N2O ChemAxon InChI InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1 ChemAxon InChIKey InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 69.11 ChemAxon Refractivity 46.94 ChemAxon Polarizability 17.58 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.34 ChemAxon pKa (strongest basic) 8.02 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445694 PubChem Substance 46507043 ChemSpider 393253 PDB NFA BE0003878 Genome polyprotein HHAV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in ATP binding RNA-directed RNA polymerase 3D-POL replicates genomic and antigenomic RNA by recognizing replications specific signals RNA-directed RNA polymerase 3D-POL:Host cytoplasmic vesicle membrane None 6.48 251506.5 HHAV GenBank Gene Database M14707 GenBank Protein Database 329583 UniProtKB P08617 UniProt Accession POLG_HAVHM P1A P1B P1C P1D P2A P2B P2C P3 P3A P3B P3C P3D-POL Picornain 3C Protease 3C Protein 2A Protein 2B Protein 2BC Protein 2C Protein 3A Protein 3AB Protein 3ABC Protein 3ABCD Protein 3B Protein 3CD Protein VP0 Protein VP1 Protein VP1-2A Protein VP2 Protein VP3 Protein VP4 PX RNA-directed RNA polymerase 3D-POL Virion protein 1 Virion protein 2 Virion protein 3 Virion protein 4 VP4-VP2 VPg >Genome polyprotein MNMSRQGIFQTVGSGLDHILSLADIEEEQMIQSVDRTAVTGASYFTSVDQSSVHTAEVGS HQVEPLRTSVDKPGSKKTQGEKFFLIHSADWLTTHALFHEVAKLDVVKLLYNEQFAVQGL LRYHTYARFGIEIQVQINPTPFQQGGLICAMVPGDQSYGSIASLTVYPHGLLNCNINNVV RIKVPFIYTRGAYHFKDPQYPVWELTIRVWSELNIGTGTSAYTSLNVLARFTDLELHGLT PLSTQMMRNEFRVSTTENVVNLSNYEDARAKMSFALDQEDWKSDPSQGGGIKITHFTTWT SIPTLAAQFPFNASDSVGQQIKVIPVDPYFFQMTNTNPDQKCITALASICQMFCFWRGDL VFDFQVFPTKYHSGRLLFCFVPGNELIDVSGITLKQATTAPCAVMDITGVQSTLRFRVPW ISDTPYRVNRYTKSAHQKGEYTAIGKLIVYCYNRLTSPSNVASHVRVNVYLSAINLECFA PLYHAMDVTTQVGDDSGGFSTTVSTEQNVPDPQVGITTMKDLKGKANRGKMDVSGVQAPV GAITTIEDPVLAKKVPETFPELKPGESRHTSDHMSIYKFMGRSHFLCTFTFNSNNKEYTF PITLSSTSNPPHGLPSTLRWFFNLFQLYRGPLDLTIIITGATDVDGMAWFTPVGLAVDTP WVEKESALSIDYKTALGAVRFNTRRTGNIQIRLPWYSYLYAVSGALDGLGDKTDSTFGLV SIQIANYNHSDEYLSFSCYLSVTEQSEFYFPRAPLNSNAMLSTESMMSRIAAGDLESSVD DPRSEEDKRFESHIECRKPYKELRLEVGKQRLKYAQEELSNEVLPPPRKMKGLFSQAKIS LFYTEEHEIMKFSWRGVTADTRALRRFGFSLAAGRSVWTLEMDAGVLTGRLIRLNDEKWT EMKDDKIVSLIEKFTSNKYWSKVNFPHGMLDLEEIAANSKDFPNMSETDLCFLLHWLNPK KINLADRMLGLSGVQEIKEQGVGLIAECRTFLDSIAGTLKSMMFGFHHSVTVEIINTVLC FVKSGILLYVIQQLNQDEHSHIIGLLRVMNYADIGCSVISCGKVFSKMLETVFNWQMDSR MMELRTQSFSNWLRDICSGITIFKNFKDAIYWLYTKLKDFYEVNYGKKKDILNILKDNQQ KIEKAIEEADEFCILQIQDVEKFEQYQKGVDLIQKLRTVHSMAQVDPNLMVHLSPLRDCI ARVHQKLKNLGSINQAMVTRCEPVVCYLYGKRGGGKSLTSIALATKICKHYGVEPEKNIY TKPVASDYWDGYSGQLVCIIDDIGQNTTDEDWSDFCQLVSGCPMRLNMASLEEKGRHFSS PFIIATSNWSNPSPKTVYVKEAIDRRLHFKVEVKPASFFKNPHNDMLNVNLAKTNDAIKD MSCVDLIMDGHNVSLMDLLSSLVMTVEIRKQNMTEFMELWSQGISDDDNDSAVAEFFQSF PSGEPSNSKLSGFFQSVTNHKWVAVGAAVGILGVLVGGWFVYKHFSRKEEEPIPAEGVYH GVTKPKQVIKLDADPVESQSTLEIAGLVRKNLVQFGVGEKNGCVRWVMNALGVKDDWLLV PSHAYKFEKDYEMMEFYFNRGGTYYSISAGNVVIQSLDVGFQDVVLMKVPTIPKFRDITQ HFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDGTTVDLTVDQAW RGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILVAKLVTQEMFQNIDKKIESQRI MKVEFTQCSMNVVSKTLFRKSPIYHHIDKTMINFPAAMPFSKAEIDPMAVMLSKYSLPIV EEPEDYKEASIFYQNKIVGKTQLVDDFLDLDMAITGAPGIDAINMDSSPGFPYVQEKLTK RDLIWLDENGLLLGVHPRLAQRILFNTVMMENCSDLDVVFTTCPKDELRPLEKVLESKTR AIDACPLDYSILCRMYWGPAISYFHLNPGFHTGVAIGIDPDRQWDELFKTMIRFGDVGLD LDFSAFDASLSPFMIREAGRIMSELSGTPSHFGTALINTIIYSKHLLYNCCYHVCGSMPS GSPCTALLNSIINNVNLYYVFSKIFGKSPVFFCQALKILCYGDDVLIVFSRDVQIDNLDL IGQKIVDEFKKLGMTATSADKNVPQLKPVSELTFLKRSFNLVEDRIRPAISEKTIWSLIA WQRSNAEFEQNLENAQWFAFMHGYEFYQKFYYFVQSCLEKEMIEYRLKSYDWWRMRFYDQ CFICDLS >6684 bp TACTCAGGGGCATTTAGGTTTTTCCTCATTCTTAAATAATAATGAACATGTCTAGACAAG GTATTTTCCAGACTGTTGGGAGTGGTCTTGACCACATCCTGTCTTTGGCAGACATTGAGG AAGAGCAAATGATTCAATCAGTTGATAGGACTGCAGTGACTGGTGCTTCTTATTTTACTT CTGTGGATCAATCTTCAGTTCATACAGCTGAGGTTGGATCACACCAGGTTGAACCTTTGA GAACCTCTGTTGATAAACCCGGTTCAAAGAAGACTCAGGGAGAGAAATTTTTCTTGATTC ATTCTGCAGATTGGCTTACTACACATGCTCTTTTCCATGAAGTTGCAAAATTGGATGTGG TGAAATTATTATACAATGAGCAGTTTGCTGTTCAAGGGTTGTTGAGATACCATACATATG CAAGATTTGGCATTGAAATTCAAGTTCAGATAAACCCTACACCTTTCCAACAGGGGGGAT TGATCTGTGCTATGGTTCCTGGTGACCAGAGCTATGGTTCTATAGCATCATTGACTGTTT ATCCTCATGGTTTGTTAAATTGCAATATTAACAATGTGGTTAGAATAAAGGTTCCATTTA TTTACACAAGAGGTGCTTACCACTTTAAAGATCCACAATACCCAGTTTGGGAATTGACAA TTAGAGTTTGGTCAGAATTAAATATTGGGACAGGAACTTCAGCTTATACTTCACTCAATG TTTTAGCTAGATTTACAGATTTGGAGTTGCATGGATTAACTCCTCTTTCTACACAAATGA TGAGAAATGAATTTAGGGTCAGTACTACTGAGAATGTGGTGAATCTGTCAAATTATGAAG ATGCAAGAGCAAAGATGTCTTTTGCTTTGGATCAGGAAGATTGGAAATCTGATCCGTCCC AGGGTGGTGGGATCAAAATTACTCATTTTACTACTTGGACATCTATTCCAACTTTGGCTG CTCAGTTTCCATTTAATGCTTCAGACTCAGTTGGTCAACAAATTAAAGTTATTCCAGTTG ACCCATATTTTTTCCAAATGACAAATACGAATCCTGACCAAAAATGTATAACTGCTTTGG CTTCTATTTGTCAGATGTTTTGTTTTTGGAGAGGAGATCTTGTCTTTGATTTTCAAGTTT TTCCCACCAAATATCATTCAGGTAGATTACTGTTTTGTTTTGTTCCTGGCAATGAGCTAA TAGATGTTTCTGGAATCACATTAAAGCAAGCAACTACTGCTCCTTGTGCAGTAATGGATA TTACAGGAGTGCAGTCAACTTTGAGATTTCGTGTTCCCTGGATTTCTGACACTCCTTACA GAGTGAACAGGTATACAAAGTCAGCACATCAGAAAGGTGAGTACACTGCCATTGGGAAGC TTATTGTGTATTGTTATAACAGATTGACCTCTCCTTCTAACGTTGCTTCCCATGTCAGAG TGAATGTTTATCTTTCAGCAATTAACTTGGAATGTTTTGCTCCTCTTTATCATGCTATGG ATGTTACTACACAAGTTGGAGATGATTCTGGAGGTTTTTCAACAACAGTTTCTACAGAAC AGAATGTTCCAGATCCCCAAGTTGGTATAACAACCATGAAAGATTTGAAAGGAAAAGCTA ACAGAGGGAAAATGGATGTTTCAGGAGTACAAGCACCTGTGGGAGCTATCACAACAATTG AGGATCCAGTTTTAGCAAAGAAAGTACCTGAGACATTTCCTGAATTGAAACCTGGAGAAT CCAGACATACATCAGATCATATGTCCATCTACAAGTTTATGGGAAGGTCTCATTTCTTGT GCACTTTTACATTCAATTCAAATAATAAAGAGTACACATTTCCTATAACCTTGTCTTCAA CCTCTAATCCTCCTCATGGTTTGCCATCAACACTGAGGTGGTTTTTCAACTTGTTTCAGT TGTATAGAGGGCCTTTAGATCTGACAATTATTATTACAGGAGCAACTGATGTAGATGGCA TGGCCTGGTTCACTCCAGTAGGTCTTGCCGTTGATACTCCTTGGGTAGAGAAGGAGTCAG CTTTGTCTATTGACTACAAAACTGCTCTTGGAGCTGTCAGATTTAACACAAGGAGAACAG GGAACATTCAGATTAGATTACCATGGTATTCTTATTTATATGCTGTGTCTGGAGCACTGG ATGGTTTGGGTGACAAGACAGATTCTACATTTGGATTGGTTTCTATTCAGATTGCAAATT ACAATCATTCTGATGAATACTTGTCTTTTAGTTGTTATTTGTCTGTCACAGAACAATCAG AGTTTTATTTTCCCAGAGCTCCATTGAACTCAAATGCCATGTTATCCACTGAATCAATGA TGAGCAGAATTGCAGCTGGAGACTTGGAGTCATCAGTGGATGATCCTAGATCAGAGGAAG ATAAAAGATTTGAGAGTCATATAGAATGCAGGAAGCCATATAAAGAACTGAGATTAGAAG TTGGGAAACAAAGACTCAAGTATGCTCAGGAAGAATTGTCAAATGAAGTACTTCCACCCC CTAGGAAAATGAAGGGACTGTTTTCACAAGCCAAAATTTCTCTTTTTTATACTGAGGAGC ATGAAATAATGAAGTTTTCCTGGAGAGGTGTGACTGCTGATACTAGAGCTTTAAGGAGGT TTGGATTCTCTTTGGCCGCAGGCAGAAGTGTGTGGACTCTTGAAATGGATGCTGGGGTTC TTACTGGGAGACTGATTAGATTGAATGATGAGAAATGGACAGAAATGAAGGATGACAAGA TTGTTTCATTGATTGAAAAGTTTACAAGTAACAAATATTGGTCCAAAGTGAATTTCCCAC ATGGGATGTTGGATCTTGAAGAAATTGCTGCCAATTCTAAGGATTTTCCTAACATGTCTG AAACGGATTTGTGTTTCTTGCTGCATTGGTTAAATCCAAAGAAAATTAATTTAGCAGATA GAATGCTTGGATTGTCTGGAGTTCAGGAAATTAAAGAACAAGGTGTTGGATTAATAGCAG AGTGTAGAACTTTCTTAGATTCTATTGCTGGAACTTTAAAATCTATGATGTTTGGATTTC ATCATTCTGTGACTGTTGAAATTATAAACACTGTGCTCTGTTTTGTTAAGAGTGGAATTT TGCTTTATGTAATACAACAATTGAATCAGGATGAACATTCTCACATAATTGGTTTGTTGA GAGTCATGAATTATGCAGATATTGGTTGTTCAGTTATTTCATGTGGCAAAGTTTTTTCCA AAATGCTGGAAACAGTCTTTAATTGGCAAATGGACTCCAGAATGATGGAGTTAAGGACTC AGAGTTTTTCCAACTGGTTAAGAGATATTTGTTCTGGGATCACCATTTTTAAAAACTTCA AGGATGCAATTTATTGGCTTTATACAAAATTAAAGGACTTTTATGAAGTGAATTATGGCA AGAAGAAGGACATTTTAAATATTCTTAAAGATAACCAACAAAAAATAGAGAAAGCCATTG AGGAAGCCGATGAATTTTGCATTTTGCAAATCCAAGATGTGGAAAAATTTGAACAGTATC AGAAAGGGGTTGACTTGATACAAAAATTGAGAACTGTTCATTCAATGGCTCAGGTTGATC CAAATTTAATGGTTCATTTGTCACCTTTGAGAGATTGTATAGCAAGAGTTCATCAGAAAC TTAAAAACCTTGGATCTATAAATCAGGCAATGGTAACGAGATGTGAGCCAGTTGTTTGTT ATTTATATGGCAAAAGAGGGGGAGGAAAGAGCTTAACATCAATTGCATTGGCAACCAAAA TTTGTAAACATTATGGTGTTGAGCCTGAAAAGAATATCTATACTAAACCTGTGGCTTCAG ATTACTGGGATGGATATAGTGGACAATTAGTTTGCATCATTGATGATATTGGCCAAAACA CAACAGATGAGGATTGGTCAGATTTTTGTCAGTTAGTGTCAGGATGTCCAATGAGATTAA ACATGGCCTCTCTTGAGGAGAAGGGTAGGCATTTTTCTTCTCCTTTTATAATAGCAACTT CAAATTGGTCAAATCCAAGTCCAAAAACAGTTTATGTTAAGGAAGCAATTGACCGCAGAC TCCATTTCAAGGTTGAAGTTAAACCTGCTTCATTTTTCAAAAATCCTCACAATGATATGT TGAATGTTAATTTAGCTAAAACAAATGATGCAATCAAAGATATGTCTTGTGTTGATTTGA TAATGGATGGACATAATGTTTCATTGATGGATTTGCTCAGTTCTTTAGTCATGACAGTTG AAATTAGAAAACAAAACATGACTGAATTCATGGAGTTGTGGTCTCAGGGAATTTCAGATG ATGATAATGATAGTGCAGTAGCTGAGTTTTTCCAGTCTTTTCCATCTGGTGAACCATCGA ACTCTAAATTATCTGGCTTTTTCCAATCTGTTACTAATCACAAGTGGGTTGCTGTGGGAG CTGCAGTTGGCATTCTTGGAGTGCTCGTTGGAGGATGGTTTGTGTATAAGCATTTCTCCC GCAAAGAGGAGGAACCAATCCCAGCTGAAGGGGTATATCATGGTGTAACTAAGCCCAAGC AAGTGATTAAATTAGATGCAGATCCAGTAGAATCTCAGTCAACTTTGGAAATAGCAGGAC TGGTTAGGAAGAACTTGGTTCAGTTTGGAGTTGGAGAGAAGAATGGATGTGTGAGATGGG TTATGAATGCCTTGGGAGTGAAAGATGATTGGCTGCTTGTGCCTTCCCATGCTTATAAAT TTGAGAAAGATTATGAAATGATGGAGTTTTATTTTAATAGAGGTGGAACTTACTATTCAA TTTCAGCTGGTAATGTTGTTATTCAATCTTTGGATGTGGGATTCCAGGATGTTGTTCTGA TGAAGGTTCCTACAATTCCTAAGTTTAGAGATATTACTCAGCATTTTATTAAGAAAGGGG ATGTGCCTAGAGCTTTGAATCGCCTGGCAACATTAGTGACAACTGTAAATGGAACCCCTA TGTTAATTTCTGAGGGCCCACTAAAGATGGAAGAGAAAGCTACTTATGTTCATAAGAAAA ATGATGGTACAACAGTTGATTTAACTGTGGATCAGGCATGGAGAGGAAAAGGCGAAGGTC TTCCTGGAATGTGTGGTGGGGCCTTGGTTTCATCGAATCAATCTATACAGAATGCAATCT TGGGCATCCATGTTGCTGGAGGAAATTCAATTCTTGTTGCAAAATTGGTTACTCAAGAAA TGTTCCAAAATATTGATAAGAAAATTGAAAGTCAGAGAATTATGAAAGTGGAGTTTACTC AGTGTTCAATGAATGTGGTCTCCAAAACGCTTTTTAGAAAGAGTCCCATTTATCATCACA TTGATAAAACCATGATTAATTTTCCTGCAGCTATGCCCTTTTCTAAAGCTGAAATTGATC CAATGGCTGTGATGTTATCTAAGTATTCATTACCTATTGTAGAAGAACCAGAGGATTATA AAGAGGCTTCAATTTTTTATCAAAATAAAATAGTGGGTAAGACTCAGTTAGTTGATGATT TTTTAGATCTTGATATGGCCATTACAGGGGCCCCAGGAATTGATGCTATCAACATGGATT CATCTCCTGGATTTCCTTATGTCCAGGAGAAGTTGACCAAAAGAGATTTAATTTGGTTGG ATGAAAATGGTTTATTGCTGGGAGTTCATCCAAGATTGGCTCAGAGAATCTTATTCAATA CTGTCATGATGGAAAATTGTTCTGATTTGGATGTTGTTTTTACAACCTGTCCAAAAGATG AATTGAGACCATTAGAGAAAGTGTTGGAATCAAAAACAAGAGCTATTGATGCTTGTCCTC TGGATTACTCAATTTTGTGCCGAATGTATTGGGGTCCAGCTATTAGTTATTTTCATTTGA ATCCAGGTTTCCATACAGGTGTTGCTATTGGCATAGATCCTGATAGACAGTGGGATGAAT TATTTAAAACAATGATAAGATTCGGAGATGTTGGTCTTGATTTAGATTTCTCTGCTTTTG ATGCTAGTCTTAGTCCATTTATGATTAGAGAAGCAGGTAGAATCATGAGTGAACTATCTG GAACTCCATCCCATTTTGGCACAGCTCTTATCAATACTATCATTTATTCCAAGCATTTGC TGTATAACTGTTGTTACCATGTCTGTGGTTCAATGCCCTCTGGGTCTCCTTGTACAGCTT TGCTAAATTCAATTATTAATAATGTCAATTTGTATTATGTGTTTTCCAAGATATTTGGAA AGTCTCCAGTTTTCTTTTGTCAGGCTTTGAAGATTCTCTGTTATGGAGATGATGTTTTAA TAGTTTTCTCTCGAGATGTTCAGATTGATAATCTTGATTTGATTGGACAAAAAATTGTAG ATGAGTTTAAGAAACTTGGCATGACAGCTACTTCTGCTGACAAGAATGTACCTCAGCTGA AACCAGTTTCGGAATTGACTTTTCTCAAAAGATCTTTCAATTTGGTAGAGGATAGAATTA GACCTGCAATTTCGGAAAAAACAATTTGGTCTTTAATAGCATGGCAGAGAAGTAACGCTG AGTTTGAGCAGAATTTAGAAAATGCTCAGTGGTTTGCTTTTATGCATGGCTATGAGTTTT ATCAGAAATTTTATTATTTTGTTCAGTCCTGTTTGGAGAAAGAGATGATAGAATACAGAC TTAAATCTTATGATTGGTGGAGAA PF00680 RdRP_1 PF00548 Peptidase_C3 PF00073 Rhv PF00910 RNA_helicase component virion component viral capsid function hydrolase activity function nucleotide binding function cysteine-type endopeptidase activity function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function endopeptidase activity function transferase activity function binding function RNA helicase activity function ATP binding function nucleotidyltransferase activity function transferase activity, transferring phosphorus-containing groups function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process transcription process metabolism process viral life cycle process cellular metabolism BE0003343 Genome polyprotein HHAV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in RNA binding RNA-directed RNA polymerase replicates genomic and antigenomic RNA by recognizing replications specific signals Cytoplasmic None 6.53 251430.0 HHAV GenBank Gene Database M20273 UniProtKB P13901 UniProt Accession POLG_HAVMB >Genome polyprotein MNMSRQGIFQTVGSGLDHILSLADIEEEQMIQSVDRTAVTGASYFTSVDQSSVHTAEVGS HQVEPLRTSVDKPGSKKTQGEKFFLIHSADWLTTHALFHEVAKLDVVKLLYNEQFAVQGL LRYHTYARFGIEIQVQINPTPFQQGGLICAMVPGDQSYGSIASLTVYPHGLLNCNINNVV RIKVPFIYTRGAYHFKDPQYPVWELTIRVWSELNIGTGTSAYTSLNVLARFTDLELHGLT PLSTQMMRNEFRVSTTENVVNLSNYEDARAKMSFALDQEDWKSDPSQGGGIKITHFTTWT SIPTLAAQFPFNASDSVGQQIKVIPVDPYFFQMTNTNPDQKCITALASICQMFCFWRGDL VFDFQVFPTKYHSGRLLFCFVPGNELIDVSGITLKQATTAPCAVMDITGVQSTLRFRVPW ISDTPYRVNRYTKSAHQKGEYTAIGKLIVYCYNRLTSPSNVASHVRVNVYLSAINLECFA PLYHAMDVTTQVGDDSGGFSTTVSTEQNVPDPQVGITTMKDLKGKANRGKMDVSGVQAPV GAITTIEDPVLAKKVPETFPELKPGESRHTSDHMSIYKFMGRSHFLCTFTFNSNNKEYTF PITLSSTSNPPHGLPSTLRWFFNLFQLYRGPLDLTIIIIGATDVDGMAWFTPVGLAVDTP WVEKESALSIDYKTALGAVRFNTRRTGNIQIRLPWYSYLYAVSGALDGLGDKTDSTFGLV SIQIANYNHSDEYLSFSCYLSVTEQSEFYFPRAPLNSNAMLSTESMMSRIAAGDLESSVD DPRSEEDKRFESHIECRKPYKELRLEVGKQRLKYAQEELSNEVLPPPRKKKGLFSQAKIS LFYTEEHEIMKFSWRGVTADTRALRRFGFSLAAGRSVWTLEMDAGVLTGRLIRLNDEKWT EMKDDKIVSLIEKFTSNKYWSKVNFPHGMLDLEEIAANSKDFPNMSETDLCFLLHWLNPK KINLADRMLGLSGVQEIKEQGVGLIAECRTFLDSIAGTLKSMMFGFHHSVTVEIINTVLC FVKSGILLYVMQQLNQDEHSHIIGLLRVMNYVDIGCSVISCGKVFSKMLETVFNWQMDSR MMELRTQSFSNWLRDICSGITIFKNFKDAIYWLYTKLNDFYEVNYGKKKDILNILKDNQQ KIEKAIEEADKFSILQIQDVEKFEQYQKGVDLIQKLRTVHSMAQVDPNLMVHLSPLRDCI ARVHQKLKNLGSINQAMVTRCEPVVCYLYGKRGGGKSLTSIALATKICKHYGVEPEKNIY TKPVASDYWDGYSGQLVCIIDDIGQNTTDEDWSDFCQLVSGCPLRLNMASLEEKGRHFSS PFIIATSNWSNPSPKTVYVKEAIDRRLHFKVEVNPASFSKNPHNDMLNVNLAKTNDAIKD MSCVDLIMDGHNVSLMDLLSSLVMTVEIRKQNMTAFMELWSQGISDDDNDSAMAEFFQSF PSGEPSNSKLSGFFQSVTNHKWVAVGAAVGILGVLVGGWFVYKHFSRKEEEPIPAEGVYH GVTKPKQVIKLDADPVESQSTLEIAGLVRKNLVQFGVGEKNGCVRWVMNALGVKDDWLLV PSHAYKFEKDYEMMEFYFNRGGTYYSISAGNVVIQSLDVGFQDVVLMKVPTIPKFRDITQ HFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDGTTVDLTVDQAW RGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILVAKLVTQEMFQNIDKKIESQRI MKVEFTQCSMNVVSKTLFRKSPIHHHIDKTMINFPAAMPFSKAEIDPMAMMLSKYSLPIV EEPEDYKEASIFYQNKIVGKTQLVDDFLDLDMAITGAPGIDAINMDSSPGFPYVQERLTK RDLIWLDENGLLLGVHPRLAQRILFNTVMMENCSDLDVVFTTCPKDELRPLEKVLESKTR AIDACPLDYTILCRMYWGPAISYFHLNPGFHTGVAIGIDPDCQWDELFKTMIRFGDVGLD LDFSAFDASLSPFMIREAGRIMSELSGTPSHFGTALMNTIIYSKHLLYNCCYHVCGSMPS GSPCTALLNSIINNVNLYYVFSKIFGKSPVFFCQALKILCYGDDVLIVFSRDVQIDNLDL IGQKIVDEFKKLGMTATSADKNVPQLKPVSELTFLKRSFNLVEDRIRPAISEKTIWSLIA WQRSNAEFEQNLENAQWFAFMHGYEFYQKFYYFVQSCLEKEMIEYRLKSYDWWRMRFYDQ CFICDLS >6684 bp ATGAATATGTCTAGACAGGGTATTTTTCAGACTGTTGGGAGTGGTCTTGACCACATCCTG TCTCTGGCAGATATTGAGGAAGAGCAAATGATTCAGTCAGTTGATAGGACTGCAGTGACT GGTGCTTCTTATTTTACTTCTGTGGATCAATCTTCAGTTCATACTGCTGAGGTTGGATCA CATCAGGTTGAACCTTTGAGAACCTCTGTTGATAAACCTGGATCAAAGAAGACTCAAGGA GAGAAATTTTTTTTGATTCATTCTGCAGATTGGCTTACTACACATGCTCTTTTCCATGAA GTTGCAAAATTGGATGTGGTGAAATTATTGTATAATGAACAGTTTGCTGTTCAAGGTTTG TTGAGATACCATACATATGCAAGATTTGGCATTGAAATTCAAGTTCAGATAAACCCTACA CCTTTTCAACAAGGGGGATTGATCTGTGCTATGGTTCCTGGTGATCAGAGCTATGGTTCT ATAGCATCATTGACTGTTTATCCTCATGGTTTGCTGAATTGCAATATCAACAATGTGGTG AGAATAAAGGTTCCATTTATTTACACAAGAGGTGCTTACCATTTTAAAGATCCACAATAC CCAGTCTGGGAATTGACAATTAGAGTTTGGTCAGAATTAAATATTGGAACAGGAACTTCA GCTTATACTTCACTCAATGTTTTAGCTAGATTTACAGATTTGGAGTTGCATGGATTAACT CCTCTTTCCACACAAATGATGAGGAATGAATTTAGGGTCAGTACCACTGAAAATGTGGTG AATTTGTCAAATTATGAAGATGCAAGAGCAAAGATGTCTTTTGCTTTAGATCAGGAAGAT TGGAAATCTGATCCATCCCAAGGTGGCGGAATTAAAATTACTCATTTTACTACTTGGACA TCTATCCCAACTTTGGCTGCTCAGTTTCCATTTAATGCTTCTGATTCAGTTGGTCAGCAA ATTAAAGTTATTCCAGTTGATCCATATTTTTTCCAAATGACAAACACAAACCCTGACCAA AAATGTATAACTGCTTTGGCTTCTATTTGTCAGATGTTTTGTTTTTGGAGAGGAGATCTT GTCTTTGATTTTCAGGTTTTTCCGACCAAATATCATTCAGGTAGATTATTATTTTGTTTT GTTCCTGGTAATGAGCTAATAGATGTTTCTGGAATCACGTTAAAACAGGCAACTACTGCT CCTTGTGCAGTGATGGACATTACAGGAGTGCAGTCAACTTTGAGATTTCGTGTTCCTTGG ATTTCTGATACACCCTATCGGGTAAACAGATATACAAAGTCAGCACATCAGAAAGGTGAG TACACTGCCATTGGGAAGCTTATTGTGTACTGTTATAACAGATTGACTTCTCCTTCTAAC GTTGCTTCCCATGTTAGAGTGAATGTTTATCTTTCAGCAATTAATTTGGAATGCTTTGCT CCTCTTTATCATGCCATGGATGTTACCACACAGGTTGGAGATGATTCTGGGGGTTTTTCA ACAACAGTTTCTACAGAGCAGAATGTTCCAGATCCCCAAGTTGGTATAACAACCATGAAG GATTTAAAAGGCAAAGCTAATAGGGGAAAAATGGATGTTTCAGGAGTGCAAGCACCTGTG GGAGCTATCACAACAATTGAGGATCCTGTTTTAGCAAAGAAAGTACCTGAGACATTCCCT GAATTGAAACCTGGAGAGTCCAGGCATACATCAGATCATATGTCTATTTACAAGTTTATG GGAAGGTCTCATTTTTTGTGCACTTTTACTTTTAATTCAAACAATAAAGAGTACACATTT CCTATAACCTTGTCTTCAACCTCCAATCCTCCTCATGGTTTACCATCAACATTAAGGTGG TTTTTCAATTTGTTTCAATTGTATAGAGGACCTTTAGATCTGACAATTATCATCATCGGA GCAACTGATGTAGATGGCATGGCTTGGTTTACACCAGTAGGTCTTGCCGTTGATACTCCC TGGGTAGAAAAGGAGTCAGCCCTGTCTATTGACTACAAAACTGCTCTTGGAGCTGTCAGA TTCAATACAAGGAGAACAGGGAACATTCAGATTAGGTTACCATGGTATTCTTATTTATAT GCTGTGTCTGGAGCACTGGATGGTTTGGGAGATAAGACAGATTCTACATTCGGATTGGTT TCTATTCAGATTGCAAATTATAATCATTCTGATGAATATTTGTCTTTTAGTTGCTATTTG TCTGTCACAGAACAATCAGAATTTTATTTTCCCAGAGCTCCATTGAATTCAAATGCTATG TTATCCACTGAATCAATGATGAGCAGAATTGCAGCTGGAGACTTGGAGTCATCAGTGGAT GATCCTAGATCAGAGGAGGATAAAAGATTTGAGAGTCATATAGAATGTAGGAAACCCTAT AAAGAATTGAGATTGGAAGTTGGGAAACAAAGACTCAAGTATGCTCAGGAAGAATTGTCA AATGAAGTGCTCCCACCCCCTAGGAAAAAGAAGGGGTTGTTTTCACAAGCTAAAATTTCT CTTTTTTACACTGAGGAGCATGAAATAATGAAATTTTCTTGGAGAGGAGTGACTGCAGAT ACTAGAGCTTTAAGGAGGTTTGGATTTTCTTTGGCTGCTGGCAGAAGTGTGTGGACTCTT GAAATGGATGCTGGGGTTCTAACTGGGAGATTGATTAGACTGAATGATGAAAAATGGACA GAAATGAAGGATGACAAAATTGTTTCATTGATTGAAAAGTTTACAAGCAACAAATATTGG TCCAAAGTGAATTTCCCACATGGGATGTTGGATCTTGAAGAAATTGCTGCCAATTCCAAA GATTTTCCTAACATGTCTGAGACTGATCTGTGTTTCTTGCTGCATTGGTTAAATCCAAAG AAAATAAATTTAGCAGATAGAATGCTTGGATTGTCTGGAGTTCAGGAAATTAAAGAACAA GGTGTTGGATTAATAGCAGAATGTAGAACTTTCTTAGATTCTATTGCTGGAACTTTAAAA TCTATGATGTTTGGATTTCATCATTCTGTGACTGTTGAAATTATAAATACTGTGCTTTGT TTTGTTAAGAGTGGAATTTTGCTTTATGTTATGCAACAATTGAATCAGGATGAACACTCT CACATAATTGGTTTGTTGAGAGTTATGAATTATGTAGATATTGGTTGTTCAGTTATTTCA TGTGGCAAAGTTTTCTCCAAAATGCTGGAAACAGTCTTTAATTGGCAGATGGACTCTAGA ATGATGGAGTTGAGAACACAGAGTTTTTCCAACTGGTTAAGAGATATCTGTTCAGGGATC ACTATTTTTAAAAACTTCAAGGATGCAATTTATTGGCTCTATACAAAATTGAACGATTTT TATGAAGTGAATTATGGTAAGAAGAAGGATATTTTAAATATCCTTAAAGACAACCAACAA AAAATAGAGAAAGCCATTGAGGAAGCAGATAAATTTTCGATTTTGCAAATCCAAGATGTG GAAAAATTTGAACAGTATCAGAAAGGGGTTGACTTGATACAAAAATTGAGGACTGTTCAT TCAATGGCTCAGGTTGATCCTAATTTGATGGTTCATTTGTCACCTTTGAGAGACTGCATA GCAAGAGTTCATCAGAAACTCAAAAACCTTGGATCTATAAATCAGGCAATGGTAACAAGA TGTGAGCCAGTTGTTTGCTATTTGTATGGCAAAAGAGGAGGAGGAAAGAGTTTGACATCA ATTGCATTGGCAACTAAAATTTGTAAACATTATGGTGTTGAACCTGAGAAGAACATCTAT ACTAAACCTGTGGCTTCAGATTATTGGGATGGGTATAGTGGACAGTTAGTTTGCATCATT GATGATATCGGTCAAAATACAACAGATGAGGATTGGTCAGACTTTTGTCAGTTGGTGTCA GGATGCCCACTGAGATTAAATATGGCCTCTCTTGAAGAGAAGGGTAGGCATTTTTCTTCT CCTTTCATAATAGCAACTTCAAATTGGTCAAATCCAAGTCCAAAAACAGTTTATGTTAAG GAAGCCATTGATCGTAGACTCCATTTTAAGGTTGAAGTTAATCCTGCTTCATTTTCTAAA AATCCTCACAATGATATGTTGAATGTCAATTTAGCTAAAACAAATGATGCAATCAAGGAT ATGTCTTGTGTTGATCTGATAATGGATGGACATAATGTTTCATTGATGGACTTGCTCAGT TCCCTAGTTATGACAGTTGAAATCAGGAAACAAAACATGACTGCATTTATGGAGTTGTGG TCTCAGGGAATTTCAGATGATGATAATGATAGTGCAATGGCAGAGTTTTTTCAGTCTTTT CCATCTGGTGAACCATCGAATTCCAAATTATCTGGCTTTTTCCAATCTGTTACTAATCAC AAGTGGGTTGCTGTGGGAGCTGCAGTTGGTATTCTTGGAGTGCTCGTTGGGGGATGGTTT GTGTATAAGCATTTCTCCCGAAAAGAGGAAGAGCCAATTCCAGCTGAAGGGGTATATCAT GGTGTAACTAAGCCTAAGCAAGTGATTAAATTAGATGCAGATCCAGTAGAATCTCAGTCA ACTTTGGAAATAGCAGGACTGGTTAGGAAGAATTTGGTTCAGTTTGGAGTTGGAGAGAAG AATGGATGTGTGAGATGGGTTATGAATGCCTTAGGGGTGAAAGATGATTGGTTGCTTGTA CCTTCCCATGCTTACAAATTTGAGAAAGATTATGAAATGATGGAGTTTTATTTTAATAGA GGTGGAACTTACTATTCAATTTCAGCTGGTAATGTTGTCATTCAATCTTTGGATGTGGGA TTTCAGGATGTTGTTCTGATGAAGGTTCCTACAATTCCTAAGTTTAGAGATATTACCCAA CATTTTATTAAGAAGGGAGATGTGCCTAGAGCTTTGAATCGTCTGGCAACATTAGTGACA ACTGTGAATGGAACTCCTATGTTAATTTCTGAGGGGCCATTAAAGATGGAAGAGAAAGCT ACTTATGTTCATAAGAAAAATGATGGTACAACAGTTGATTTAACTGTGGACCAGGCATGG AGAGGAAAAGGCGAGGGTCTTCCTGGAATGTGTGGTGGGGCCTTGGTTTCATCAAATCAG TCTATACAGAATGCAATTTTGGGTATTCATGTTGCTGGAGGAAATTCAATTCTTGTTGCA AAATTGGTTACTCAAGAAATGTTCCAAAATATTGATAAGAAAATTGAAAGTCAGAGAATC ATGAAAGTGGAATTTACTCAGTGTTCAATGAATGTAGTCTCCAAAACGCTTTTTAGAAAG AGTCCCATTCATCATCACATTGATAAAACCATGATCAATTTTCCTGCAGCTATGCCTTTT TCTAAAGCCGAAATTGATCCAATGGCTATGATGTTATCTAAGTATTCATTACCCATTGTA GAAGAGCCAGAGGATTATAAAGAAGCTTCAATTTTTTATCAAAATAAAATAGTAGGCAAG ACTCAGCTAGTTGATGATTTTCTAGATCTTGATATGGCCATTACAGGGGCCCCAGGAATT GATGCTATTAATATGGATTCATCTCCTGGATTTCCTTATGTTCAAGAGAGGTTGACCAAA AGAGATTTAATTTGGTTGGATGAGAATGGTTTATTGCTGGGAGTTCATCCAAGATTGGCT CAGAGAATTTTGTTCAATACTGTCATGATGGAAAATTGTTCTGATTTGGATGTTGTTTTT ACTACTTGCCCAAAAGATGAATTGAGACCATTGGAGAAGGTGTTGGAATCAAAAACAAGA GCTATTGATGCTTGTCCTCTGGATTACACAATTTTGTGTCGAATGTACTGGGGTCCAGCT ATTAGTTATTTTCATTTGAATCCAGGGTTCCATACAGGTGTTGCTATTGGCATAGATCCT GACTGTCAGTGGGATGAATTATTTAAAACAATGATAAGATTTGGAGATGTCGGTCTTGAT TTAGATTTTTCTGCTTTTGATGCTAGTCTTAGTCCATTTATGATTAGGGAAGCAGGTAGA ATTATGAGTGAATTGTCTGGAACTCCATCCCATTTTGGAACAGCTCTCATGAATACTATC ATTTATTCTAAGCATTTGCTGTACAACTGTTGTTATCATGTTTGTGGTTCAATGCCTTCT GGGTCTCCTTGCACAGCTTTGCTGAATTCAATTATCAATAATGTCAATTTGTATTATGTG TTTTCCAAGATATTTGGAAAGTCTCCAGTTTTCTTTTGTCAGGCTTTGAAGATTCTCTGT TATGGAGATGATGTTCTTATAGTTTTTTCCCGAGATGTTCAGATTGATAATCTTGATTTG ATTGGACAAAAAATTGTAGATGAGTTTAAGAAACTTGGCATGACAGCTACTTCTGCTGAC AAAAATGTACCTCAGCTGAAGCCAGTTTCAGAATTGACTTTTCTCAAGAGATCTTTCAAT TTGGTAGAAGATAGGATCAGACCTGCAATTTCGGAAAAAACCATTTGGTCTTTGATAGCA TGGCAGAGAAGTAACGCTGAGTTTGAGCAGAATTTGGAAAATGCTCAGTGGTTTGCTTTT ATGCATGGCTATGAGTTTTATCAGAAATTTTATTATTTCGTTCAGTCTTGTTTGGAGAAA GAGATGATAGAATACAGACTAAAATCATATGATTGGTGGAGAATGAGATTCTATGACCAG TGCTTCATTTGTGACCTTTCATAA PF00680 RdRP_1 PF00548 Peptidase_C3 PF00073 Rhv PF00910 RNA_helicase component virion component viral capsid function transferase activity, transferring phosphorus-containing groups function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function cysteine-type endopeptidase activity function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function endopeptidase activity function transferase activity function binding function RNA helicase activity function ATP binding function nucleotidyltransferase activity process transcription process metabolism process viral life cycle process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0004262 D-Amino acid amidase Ochrobactrum anthropi # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-Amino acid amidase Defense mechanisms daaA None 5.1 40082.0 Ochrobactrum anthropi GeneCards daaA GenBank Gene Database AB026907 GenBank Protein Database 7619806 UniProtKB Q9LCC8 UniProt Accession Q9LCC8_OCHAN >D-Amino acid amidase MSDLNNAIQGILDDHVARGVVGVSLALCLPGEETSLYQSGYADKFNKMPMTGDHLFRIAS CTKSFIATGLHLLVQDGTVDLDEPITRWFPDLPKAAQMPVRILLNHRSGLPDFETSMPMI SDKSWTAQEIVDFSFRHGVQKEPWHGMEYSNTGYVLAGMIIAHETGKPYSDHLRSRIFAP LGMKDTWVGTHETFPIEREARGYMHAAADDENPQWDVSGAGDPVDGVWDSTEWFPLSGAN AAGDMVSTPRDIVKFLNALFDGRILDQKRLWEMKDNIKPAFFPGSNTVANGHGLLLMRYG SSELKGHLGQIPGHTSIMGRDEETGAALMLIQNSGAGDFESFYLKGVNEPVDRVLEAIKN SRS >1527 bp ATGTTGGGTGGGGCGGCGTTCGGTCTGTGCATGGGGCTCCTTGCCTCAGGCGCCCTTGGC GCGGATATCGAGCGGGGTGGAACCCTCACCGTGGCGCGTTCGGATGAAGCGCTGAGCCTT GATCCGTTCGCCGTGTCCGACAACGGCTCGATCTACAACATCACCCAGATTTGCGAGTCG CTGATTTCGGCGGACGCAAGCGGCGCCGGACTTGAGCCGGGGCTCGCTCAGTCCTGGAAA GTGGCAGACGATGCGCTGTCGGTCGACCTGGTTCTGCGGGACGGCATTAAGTTTAGCACC GGGACGCCGGTTACGGTCGATGACGTGATCTTCTCCCTGCAGAAGGCAGCCGACCCGCAG GGGTCATTCGGGTTTGCCTTCGAGCCGATCAAGTCGATCGACAAGATCGATGACAAGACT GTTAGGCTGACCTTGAAACATCCCTACTCGGCACTCGAGTCGGCTTTGTCCTTGTACGCG GCATCGATCGTCTCGAAGGCCGACTATGAGAAAGATCCTAGCGCATTCGGTTCCAATCCC GTCTGTACAGGCCCTTTCAAGGTGGAAAGCTATGAGCGTGGCACCCAGGCCGTTCTGGTT CCCAACACGTACTACTGGCGCCAAGGGGAGGATGGGAAAGCCCTTCCTTACCTGGACGAG GTGATTCTGAAATATGTTCCGGAAAGCAATTCACGAATCCTGGGCCTGCAGAACGGAGAC GTCGACGTCTCGCTCGCCGTTCCTCTCAACCAGGCCGAGGCCATAAAGGCGATAGACGGC ATAAGCCTGGAGGTCTCCCCCTCGTTTCGCCTTGACTATGTCTTCCTGAACCACGCCAAG AAGCCGTTGGACGACAAAAACTTCCGCCTCGCGCTGAACTATGCGGCAAACCGCGAGGCG ATCCTCAAAGCGGTCTACTTCGGCTACGGCGAAATTCCGAACTCCTACATGCCGAAGGTG ACTTACTGGTCGGACAAGGTTGCCAGGATCCCGTTCGATATCGAAAAGTCCAAGCAGCTT GCCAAAGACTCTGGCTACGACGGCGCGCCGATCCAGATCATGGTCGACACCGGCAACACA TCGTTCCGTACAATAGCGGCGATCCTGCAGCAGGGCTGGAAGCAGGCCGGCATAGAATCC GAGATCGTGGAGTATGATGTCGGCACCGCCTTCTCGATGTCCGAGAAAGGCGACTATCAG GCCTATGTCAGCTACATCACGTCGGATATCAGCGACGACGACGAGCTTGCCAGCATCCAG GCCGACGGCACCGGCCCGACCGCGGCCTTCTTCTCGAACTACAAGAACGATGAAGTGACG AGGCTGCTCGCTGAAGCGCGTCAAACCGCCGACAAGGCCAAGCGCGCGGAACTCTATGCG AAGGTGCAAGAGACCGTCTACCACGACGGATACAGCATCCCCATCAACTTCCGGCCCTAC GTTAACGCGCATCACGACTACGTAAAGAACTGGAAGAACATCGCAACCGGCTGGTGGTGG CTTCGGGATGTGTGGCTGGACAAGTAG PF00144 Beta-lactamase process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Aminobenzoic Acid Derivatives Acetophenones Benzoic Acids Benzoyl Derivatives Chlorobenzenes Fluorobenzenes Aryl Chlorides Aryl Fluorides Ketones Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Secondary Amines Polyamines Organochlorides Organofluorides aminobenzoate acetanilide benzoic acid benzoic acid or derivative acetophenone benzoyl chlorobenzene fluorobenzene benzene aryl halide aryl fluoride aryl chloride carboxamide group ketone secondary carboxylic acid amide carboxylic acid polyamine enolate secondary amine carbonyl group amine organohalogen organochloride organonitrogen compound organofluoride logP 2.85 ALOGPS logS -4.8 ALOGPS Water Solubility 5.43e-03 g/l ALOGPS logP 3.62 ChemAxon IUPAC Name 2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid ChemAxon Traditional IUPAC Name 2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid ChemAxon Molecular Weight 364.755 ChemAxon Monoisotopic Weight 364.062612858 ChemAxon SMILES CC(=O)C1=CC(F)=C(Cl)C=C1NCC(=O)NC1=CC=CC=C1C(O)=O ChemAxon Molecular Formula C17H14ClFN2O4 ChemAxon InChI InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25) ChemAxon InChIKey InChIKey=LBMZLHCAPBBOFS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 95.5 ChemAxon Refractivity 93.29 ChemAxon Polarizability 34.56 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.56 ChemAxon pKa (strongest basic) 0.28 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16221501 PubChem Substance 99443556 ChemSpider 17348782 PDB 452 BE0003752 Genome polyprotein Hepatitis C virus subtype 1b # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in ATP binding Cytoplasmic None 8.14 327008.3 Hepatitis C virus subtype 1b GenBank Gene Database AF333324 GenBank Protein Database 12831193 UniProtKB Q99AU2 UniProt Accession Q99AU2_9HEPC >Genome polyprotein MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGMGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTIPASAYEVRNVSGIYHVTNDCSNSSIVYEAADMIMHTPGCVPCVRESNFSRCWV ALTPTLAARNSSIPTTTIRRHVDLLVGAAALCSAMYVGDLCGSVFLVSQLFTFSPRRYET VQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMVGNWAKVLIVMLLFAGVDGHTHVTGGRVASSTQSLVSWLSQGPSQKIQLVNTNGSW HINRTALNCNDSLQTGFIAALFYAHRFNASGCPERMASCRPIDKFAQGWGPITHVVPNIS DQRPYCWHYAPQPCGIVPASQVCGPVYCFTPSPVVVGTTDRSGVPTYSWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLICPTDCFRKHPEATYTKCGSG PWLTPRCLVDYPYRLWHYPCTINFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRS ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGVGSVVVSVVIKWEYVL LLFLLLADARVCACLWMMLLIAQAEATLENLVVLNAASVAGAHGLLSFLVFFCAAWYIKG RLVPGAAYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFITRAEAHLQVWVPPLNVRGGRDAIILLTCAVHPELIFDITKLLLAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWA HAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGWRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECATHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACAAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTTAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGACTAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGTAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCCCTCTATGGCAACGAGGGTATGGGGTGGGCAGGATGGCTCCTGTCACCC CGTGGCTCTCGGCCTAGTTGGGGCCCCACAGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTTACATGCGGCTTCGCCGACCTCATGGGGTACATTCCGCTTGTC GGCGCCCCCCTAGGAGGCGCTGCCAGGGCCCTGGCGCATGGCGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTCTCTATCTTCCTCTTAGCT TTGCTGTCTTGTTTGACCATCCCAGCTTCCGCTTACGAGGTGCGCAACGTGTCCGGGATA TACCATGTCACGAACGACTGCTCCAACTCAAGTATTGTGTATGAGGCAGCGGACATGATC ATGCACACCCCCGGGTGCGTGCCCTGCGTCCGGGAGAGTAATTTCTCCCGTTGCTGGGTA GCGCTCACTCCCACGCTCGCGGCCAGGAACAGCAGCATCCCCACCACGACAATACGACGC CACGTCGATTTGCTCGTTGGGGCGGCTGCTCTCTGTTCCGCTATGTACGTTGGGGATCTC TGCGGATCCGTTTTTCTCGTCTCCCAGCTGTTCACCTTCTCACCTCGCCGGTATGAGACG GTACAAGATTGCAATTGCTCAATCTATCCCGGCCACGTATCAGGTCACCGCATGGCTTGG GATATGATGATGAACTGGTCACCTACAACGGCCCTAGTGGTATCGCAGCTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGTGTCCTAGCGGGCCTTGCC TACTATTCCATGGTGGGGAACTGGGCTAAGGTCTTGATTGTGATGCTACTCTTTGCTGGC GTTGACGGGCACACCCACGTGACAGGGGGAAGGGTAGCCTCCAGCACCCAGAGCCTCGTG TCCTGGCTCTCACAAGGGCCATCTCAGAAAATCCAACTCGTGAACACCAACGGCAGCTGG CACATCAACAGGACCGCTCTGAATTGCAATGACTCCCTCCAAACTGGGTTCATTGCTGCG CTGTTCTACGCACACAGGTTCAACGCGTCCGGATGTCCAGAGCGCATGGCCAGCTGCCGC CCCATCGACAAGTTCGCTCAGGGGTGGGGTCCCATCACTCACGTTGTGCCTAACATCTCG GACCAGAGGCCTTATTGCTGGCACTATGCACCCCAACCGTGCGGTATTGTACCCGCGTCG CAGGTGTGTGGCCCAGTGTATTGCTTCACCCCGAGTCCTGTTGTGGTGGGGACGACCGAC CGTTCCGGAGTCCCCACGTATAGCTGGGGGGAGAATGAGACAGACGTGCTGCTACTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGTACATGGATGAATAGCACCGGGTTC ACCAAGACGTGCGGGGGCCCCCCGTGTAACATCGGGGGGGTTGGCAACAACACCTTGATT TGCCCCACGGATTGCTTCCGAAAGCACCCCGAGGCCACTTACACCAAATGCGGCTCGGGT CCTTGGTTGACACCTAGGTGTCTAGTTGACTACCCATACAGACTTTGGCACTACCCCTGC ACTATCAATTTTACCATCTTCAAGGTCAGGATGTACGTGGGGGGCGTGGAGCACAGGCTC AACGCCGCGTGCAATTGGACCCGAGGAGAGCGCTGTGACCTGGAGGACAGGGATAGATCA GAGCTTAGCCCGCTGCTATTGTCTACAACGGAGTGGCAGGTACTGCCCTGTTCCTTTACC ACCCTACCGGCTCTGTCCACTGGATTGATCCACCTCCATCAGAATATCGTGGACGTGCAA TACCTGTACGGTGTAGGGTCAGTGGTTGTCTCCGTCGTAATCAAATGGGAGTATGTTCTG CTGCTCTTCCTTCTCCTGGCGGACGCGCGCGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCTGAGGCCACCTTAGAGAACCTGGTGGTCCTCAATGCGGCGTCTGTGGCC GGAGCGCATGGCCTTCTCTCCTTCCTCGTGTTCTTCTGCGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGGCATATGCTCTCTATGGCGTATGGCCGTTGCTCCTGCTCTTG CTGGCTTTACCACCACGAGCTTATGCCATGGACCGAGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTAGGTCTGGTACTCTTGACCTTGTCACCATACTATAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTATCACCAGGGCCGAGGCGCACTTGCAAGTGTGG GTCCCCCCTCTTAATGTTCGGGGAGGCCGCGATGCCATCATCCTCCTTACATGCGCGGTC CATCCAGAGCTAATCTTTGACATCACCAAACTCCTGCTCGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGGCC CACGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTGGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGGCCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCAGGCGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCTTCGGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCCGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCACATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAAAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCTATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCACGCACCTCCCTTACATTGAGCAG GGAATGCAGCTCGCCGAGCAGTTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCTACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGGCACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCACGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAGGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCGGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTTGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCTGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTCGCACGGGCTGCGTGGGAAACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATCATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCACAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGGGGGAGGGCCGCCACTTGT GGCAAGTACCTCTTCAACTGGGCAGTGAAGACCAAACTCAAACTCACTCCAATCCCGGCT GCGTCCCAGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGCTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism process interaction with host process metabolism process virus-host interaction process viral life cycle process cellular metabolism process transformation of host cell by virus "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Benzylethers Phenol Ethers Alkyl Aryl Ethers Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Monoalkylamines acetanilide benzylether phenol ether alkyl aryl ether benzene secondary carboxylic acid amide carboxamide group polyamine enolate carboxylic acid ether primary aliphatic amine amine organonitrogen compound primary amine logP 1.75 ALOGPS logS -3.6 ALOGPS Water Solubility 5.83e-02 g/l ALOGPS logP 1.85 ChemAxon IUPAC Name 2-amino-N-[4-(benzyloxy)phenyl]acetamide ChemAxon Traditional IUPAC Name 2-amino-N-[4-(benzyloxy)phenyl]acetamide ChemAxon Molecular Weight 256.2997 ChemAxon Monoisotopic Weight 256.121177766 ChemAxon SMILES NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 ChemAxon Molecular Formula C15H16N2O2 ChemAxon InChI InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18) ChemAxon InChIKey InChIKey=YJPUATSIKWOSST-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 64.35 ChemAxon Refractivity 75.36 ChemAxon Polarizability 28.4 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.99 ChemAxon pKa (strongest basic) 7.98 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 22690393 PubChem Substance 99443570 ChemSpider 20510894 PDB 4BG BE0001680 Leukotriene A-4 hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Leukotriene A-4 hydrolase Amino acid transport and metabolism Hydrolyzes an epoxide moiety of leukotriene A4 (LTA-4) to form leukotriene B4 (LTB-4). The enzyme also has some peptidase activity LTA4H 12q22 Cytoplasm None 6.1 69286.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6710 GenAtlas LTA4H GeneCards LTA4H GenBank Gene Database U27293 GenBank Protein Database 976396 UniProtKB P09960 UniProt Accession LKHA4_HUMAN EC 3.3.2.6 Leukotriene A(4) hydrolase LTA-4 hydrolase >Leukotriene A-4 hydrolase MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDL TIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLT PEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETP DPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETES MLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISH SWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGET HPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSI TTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAK EDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWL RLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVT AMLVGKDLKVD >1836 bp ATGCCCGAGATAGTGGATACCTGTTCGTTGGCCTCTCCGGCTTCCGTCTGCCGGACCAAG CACCTGCACCTGCGCTGCAGCGTCGACTTTACTCGCCGGACGCTGACCGGGACTGCTGCT CTCACGGTCCAGTCTCAGGAGGACAATCTGCGCAGCCTGGTTTTGGATACAAAGGACCTT ACAATAGAAAAAGTAGTGATCAATGGACAAGAAGTCAAATATGCTCTTGGAGAAAGACAA AGTTACAAGGGATCGCCAATGGAAATCTCTCTTCCTATCGCTTTGAGCAAAAATCAAGAA ATTGTTATAGAAATTTCTTTTGAGACCTCTCCAAAATCTTCTGCTCTCCAGTGGCTCACT CCTGAACAGACTTCTGGGAAGGAACACCCATATCTCTTTAGTCAGTGCCAGGCCATCCAC TGCAGAGCAATCCTTCCTTGTCAGGACACTCCTTCTGTGAAATTAACCTATACTGCAGAG GTGTCTGTCCCTAAAGAACTGGTGGCACTTATGAGTGCTATTCGTGATGGAGAAACACCT GACCCAGAAGACCCAAGCAGGAAAATATACAAATTCATCCAAAAAGTTCCAATACCCTGC TACCTGATTGCTTTAGTTGTTGGAGCTTTAGAAAGCAGGCAAATTGGCCCAAGAACTTTG GTGTGGTCTGAGAAAGAGCAGGTGGAAAAGTCTGCTTATGAGTTTTCTGAGACTGAATCT ATGCTTAAAATAGCAGAAGATCTGGGAGGACCGTATGTATGGGGACAGTATGACCTATTG GTCCTGCCACCATCCTTCCCTTATGGTGGCATGGAGAATCCTTGCCTTACTTTTGTAACT CCTACTCTACTGGCAGGCGACAAGTCACTCTCCAATGTCATTGCACATGAAATATCTCAT AGCTGGACAGGGAATCTAGTGACCAACAAAACTTGGGATCACTTTTGGTTAAATGAGGGA CATACTGTGTACTTGGAACGCCACATTTGCGGACGATTGTTTGGTGAAAAGTTCAGACAT TTTAATGCTCTGGGAGGATGGGGAGAACTACAGAATTCGGTAAAGACATTTGGGGAGACA CATCCTTTCACCAAACTTGTGGTTGATCTGACAGATATAGACCCTGATGTAGCTTATTCT TCAGTTCCCTATGAGAAGGGCTTTGCTTTACTTTTTTACCTTGAACAACTGCTTGGAGGA CCAGAGATTTTCCTAGGATTCTTAAAAGCTTATGTTGAGAAGTTTTCCTATAAGAGCATA ACTACTGATGACTGGAAGGATTTCCTGTATTCCTATTTTAAAGATAAGGTTGATGTTCTC AATCAAGTTGATTGGAATGCCTGGCTCTACTCTCCTGGACTGCCTCCCATAAAGCCCAAT TATGATATGACTCTGACAAATGCTTGTATTGCCTTAAGTCAAAGATGGATTACTGCCAAA GAAGATGATTTAAATTCATTCAATGCCACAGACCTGAAGGATCTCTCTTCTCATCAATTG AATGAGTTTTTAGCACAGACGCTCCAGAGGGCACCTCTTCCATTGGGGCACATAAAGCGA ATGCAAGAGGTGTACAACTTCAATGCCATTAACAATTCTGAAATACGATTCAGATGGCTG CGGCTCTGCATTCAATCCAAGTGGGAGGACGCAATTCCTTTGGCGCTAAAGATGGCAACT GAACAAGGAAGAATGAAGTTTACCCGGCCCTTATTCAAGGATCTTGCTGCCTTTGACAAA TCCCATGATCAAGCTGTCCGAACCTACCAAGAGCACAAAGCAAGCATGCATCCCGTGACT GCAATGCTGGTGGGGAAAGACTTAAAAGTGGATTAA PF01433 Peptidase_M1 PF09127 Leuk-A4-hydro_C function membrane alanyl aminopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function metallopeptidase activity function hydrolase activity function metalloexopeptidase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Naphthalenes Imidazoles Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Monoalkylamines acene naphthalene acetanilide benzene imidazole azole carboxamide group secondary carboxylic acid amide enolate polyamine carboxylic acid primary amine primary aliphatic amine amine organonitrogen compound logP 1.1 ALOGPS logS -3.4 ALOGPS Water Solubility 1.04e-01 g/l ALOGPS logP 1.07 ChemAxon IUPAC Name (2R)-2-amino-3-(1H-imidazol-5-yl)-N-(naphthalen-2-yl)propanamide ChemAxon Traditional IUPAC Name (2R)-2-amino-3-(3H-imidazol-4-yl)-N-(naphthalen-2-yl)propanamide ChemAxon Molecular Weight 280.3244 ChemAxon Monoisotopic Weight 280.132411154 ChemAxon SMILES [H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1 ChemAxon Molecular Formula C16H16N4O ChemAxon InChI InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1 ChemAxon InChIKey InChIKey=DKDILZBBFKZMRO-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 83.8 ChemAxon Refractivity 82.79 ChemAxon Polarizability 30.46 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.75 ChemAxon pKa (strongest basic) 8.01 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6541406 PubChem Substance 46505793 ChemSpider 16744024 PDB HBN BE0001281 Hut operon positive regulatory protein Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hut operon positive regulatory protein Involved in mRNA binding Antiterminator that binds to cis-acting regulatory sequences on the mRNA in the presence of histidine, thereby suppressing transcription termination and activating the hut operon for histidine utilization hutP None 6.4 16196.0 Bacillus subtilis (strain 168) GenBank Gene Database M20659 GenBank Protein Database 143075 UniProtKB P10943 UniProt Accession HUTP_BACSU >Hut operon positive regulatory protein MTLHKERRIGRLSVLLLLNEAEESTQVEELERDGWKVCLGKVGSMDAHKVVAAIETASKK SGVIQSEGYRESHALYHATMEALHGVTRGEMLLGSLLRTVGLRFAVLRGNPYESEAEGDW IAVSLYGTIGAPIKGLEHETFGVGINHI >456 bp GTGATTCATATGACACTGCATAAAGAGCGTCGGATCGGCCGGCTGTCTGTTCTCCTGCTG CTGAATGAGGCGGAAGAAAGTACGCAGGTTGAGGAGCTGGAGCGAGACGGATGGAAGGTC TGTCTTGGCAAGGTAGGATCAATGGACGCACATAAAGTAGTAGCCGCAATTGAAACCGCT TCCAAAAAGAGCGGTGTCATTCAATCTGAGGGTTATCGGGAGTCACATGCGCTTTATCAT GCGACGATGGAGGCTTTGCATGGCGTGACCAGAGGTGAAATGCTGCTGGGATCGCTGCTT CGGACGGTGGGATTGAGGTTTGCCGTTTTGAGGGGAAATCCTTATGAAAGTGAAGCGGAA GGCGATTGGATCGCTGTCTCGCTTTACGGAACAATCGGGGCGCCGATTAAAGGTCTTGAG CATGAAACATTCGGCGTTGGAATTAATCACATATGA "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Piperidines Pyrazoles Tertiary Amines Secondary Carboxylic Acid Amides Cyclic Alcohols and Derivatives Ketones Enolates Polyamines Carboxylic Acids Monoalkylamines acetanilide piperidine benzene pyrazole cyclic alcohol azole carboxamide group ketone tertiary amine secondary carboxylic acid amide enolate polyamine carboxylic acid primary aliphatic amine amine primary amine carbonyl group organonitrogen compound logP 2.98 ALOGPS logS -3.7 ALOGPS Water Solubility 7.95e-02 g/l ALOGPS logP 3.08 ChemAxon IUPAC Name 2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide ChemAxon Traditional IUPAC Name 2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl}acetamide ChemAxon Molecular Weight 421.5352 ChemAxon Monoisotopic Weight 421.247775261 ChemAxon SMILES NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1 ChemAxon Molecular Formula C24H31N5O2 ChemAxon InChI InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28) ChemAxon InChIKey InChIKey=AITZHKQVQNLKHI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 104.11 ChemAxon Refractivity 123.66 ChemAxon Polarizability 47.24 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.88 ChemAxon pKa (strongest basic) 10.21 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288017 PubChem Substance 99444089 ChemSpider 4450262 PDB D31 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Pyrrolidinecarboxamides Fluorobenzenes Pyridinones Chlorobenzenes Dihydropyridines Aryl Chlorides Aryl Fluorides Secondary Carboxylic Acid Amides Tertiary Amines Ethers Polyamines Enolates Carboxylic Acids Organochlorides Organofluorides acetanilide pyrrolidine-1-carboxamide pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative dihydropyridine chlorobenzene pyridinone fluorobenzene pyridine aryl chloride aryl fluoride aryl halide benzene hydropyridine pyrrolidine secondary carboxylic acid amide tertiary amine carboxamide group carboxylic acid ether polyamine enolate organohalogen amine organochloride organofluoride organonitrogen compound logP 3.35 ALOGPS logS -4.8 ALOGPS Water Solubility 7.17e-03 g/l ALOGPS logP 3.02 ChemAxon IUPAC Name (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide ChemAxon Traditional IUPAC Name (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide ChemAxon Molecular Weight 484.907 ChemAxon Monoisotopic Weight 484.131361124 ChemAxon SMILES [H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC ChemAxon Molecular Formula C24H22ClFN4O4 ChemAxon InChI InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1 ChemAxon InChIKey InChIKey=QQBKAVAGLMGMHI-WIYYLYMNSA-N ChemAxon Polar Surface Area (PSA) 90.98 ChemAxon Refractivity 128.79 ChemAxon Polarizability 47.29 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.46 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11634458 PubChem Substance 99443391 ChemSpider 9809202 PDB 230 BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Quinolizidines Oxepanes Piperidines Secondary Carboxylic Acid Amides Ethers Epoxides Enolates Carboxylic Acids Polyamines Amine Oxides and Derivatives quinolizidine acetanilide oxepane benzene piperidine carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate ether oxirane organonitrogen compound amine n-oxide logP 1.58 ALOGPS logS -4.7 ALOGPS Water Solubility 9.89e-03 g/l ALOGPS logP 1.14 ChemAxon IUPAC Name (1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate ChemAxon Traditional IUPAC Name (1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-olate ChemAxon Molecular Weight 459.5353 ChemAxon Monoisotopic Weight 459.236935803 ChemAxon SMILES [H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1 ChemAxon Molecular Formula C24H33N3O6 ChemAxon InChI InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1 ChemAxon InChIKey InChIKey=VFIZFTGABDUGCF-UPVHCHBVSA-N ChemAxon Polar Surface Area (PSA) 134.91 ChemAxon Refractivity 123.51 ChemAxon Polarizability 49.52 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.11 ChemAxon pKa (strongest basic) -0.42 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5288514 PubChem Substance 99444353 ChemSpider 4450676 PDB HAZ BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Thiophene Carboxamides Fluorobenzenes Dihydropyridines Pyridinones Aryl Chlorides Aryl Fluorides Pyrrolidines Secondary Carboxylic Acid Amides Tertiary Amines Enolates Polyamines Carboxylic Acids Organofluorides Organochlorides acetanilide thiophene carboxamide thiophene carboxylic acid or derivative pyridinone fluorobenzene dihydropyridine benzene aryl fluoride hydropyridine pyridine aryl halide aryl chloride thiophene pyrrolidine carboxamide group tertiary amine secondary carboxylic acid amide polyamine enolate carboxylic acid organohalogen organofluoride amine organochloride organonitrogen compound logP 3.41 ALOGPS logS -5.4 ALOGPS Water Solubility 1.95e-03 g/l ALOGPS logP 2.68 ChemAxon IUPAC Name 5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Traditional IUPAC Name 5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Molecular Weight 474.936 ChemAxon Monoisotopic Weight 474.092867128 ChemAxon SMILES [H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1 ChemAxon Molecular Formula C22H20ClFN4O3S ChemAxon InChI InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1 ChemAxon InChIKey InChIKey=IYGIXVNAMZPBDK-CQSZACIVSA-N ChemAxon Polar Surface Area (PSA) 81.75 ChemAxon Refractivity 122.71 ChemAxon Polarizability 45.78 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.57 ChemAxon pKa (strongest basic) 5.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 42628060 PubChem Substance 99444343 ChemSpider 24622378 PDB H22 BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Thiophene Carboxamides Fluorobenzenes Pyridinones Dihydropyridines Aryl Fluorides Aryl Chlorides Pyrrolidines Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Organochlorides Organofluorides Alkyl Fluorides acetanilide thiophene carboxylic acid or derivative thiophene carboxamide dihydropyridine pyridinone fluorobenzene aryl halide hydropyridine aryl fluoride aryl chloride benzene pyridine pyrrolidine thiophene secondary carboxylic acid amide carboxamide group tertiary amine carboxylic acid polyamine enolate organonitrogen compound organochloride organofluoride organohalogen amine alkyl halide alkyl fluoride logP 3.37 ALOGPS logS -5.5 ALOGPS Water Solubility 1.39e-03 g/l ALOGPS logP 2.88 ChemAxon IUPAC Name 5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Traditional IUPAC Name 5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Molecular Weight 492.926 ChemAxon Monoisotopic Weight 492.083445301 ChemAxon SMILES [H][C@]1(F)CN(CC(=O)NC2=CC=C(C=C2F)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1 ChemAxon Molecular Formula C22H19ClF2N4O3S ChemAxon InChI InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1 ChemAxon InChIKey InChIKey=SXIYSYYSKHUTQQ-RDJZCZTQSA-N ChemAxon Polar Surface Area (PSA) 81.75 ChemAxon Refractivity 122.12 ChemAxon Polarizability 46.43 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.57 ChemAxon pKa (strongest basic) 3.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 42628063 PubChem Substance 99444614 ChemSpider 24617096 PDB LZG BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Thiophene Carboxamides Pyridinones Fluorobenzenes Dihydropyridines Aryl Fluorides Aryl Chlorides Pyrrolidines Tertiary Amines Secondary Carboxylic Acid Amides Secondary Alcohols Enolates Carboxylic Acids Polyamines Organochlorides Organofluorides acetanilide thiophene carboxylic acid or derivative thiophene carboxamide fluorobenzene dihydropyridine pyridinone hydropyridine aryl halide pyridine aryl fluoride aryl chloride benzene pyrrolidine thiophene secondary carboxylic acid amide secondary alcohol tertiary amine carboxamide group enolate carboxylic acid polyamine organohalogen amine organochloride organofluoride alcohol organonitrogen compound logP 2.44 ALOGPS logS -5.2 ALOGPS Water Solubility 3.12e-03 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name 5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Traditional IUPAC Name 5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide ChemAxon Molecular Weight 490.935 ChemAxon Monoisotopic Weight 490.08778175 ChemAxon SMILES [H][C@]1(O)CN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1 ChemAxon Molecular Formula C22H20ClFN4O4S ChemAxon InChI InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1 ChemAxon InChIKey InChIKey=ARAVOODWJJJNBY-IRXDYDNUSA-N ChemAxon Polar Surface Area (PSA) 101.98 ChemAxon Refractivity 123.81 ChemAxon Polarizability 47.88 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.57 ChemAxon pKa (strongest basic) 4.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11979006 PubChem Substance 99444346 ChemSpider 10152348 PDB H25 BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Hydroxamic Acids Organic Phosphines and Derivatives Enolates Polyamines benzene hydroxamic acid carboxamide group phosphine enolate polyamine amine organonitrogen compound logP 2.35 ALOGPS logS -4.7 ALOGPS Water Solubility 7.15e-03 g/l ALOGPS logP 3.04 ChemAxon IUPAC Name (2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide ChemAxon Traditional IUPAC Name (2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide ChemAxon Molecular Weight 374.4137 ChemAxon Monoisotopic Weight 374.175929252 ChemAxon SMILES [H][C@](CC(C)C)(N(CC1=CC=CC=C1)[P@](C)(=O)C1=CC=CC=C1)C(=O)NO ChemAxon Molecular Formula C20H27N2O3P ChemAxon InChI InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1 ChemAxon InChIKey InChIKey=KGUVBHLPMGERAT-NIYFSFCBSA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 104.41 ChemAxon Polarizability 38.83 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.72 ChemAxon pKa (strongest basic) 4.55 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9543420 PubChem Substance 99444978 ChemSpider 7822389 PDB S27 BE0001116 Stromelysin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Oxadiazoles Sulfones Pyrrolidines Sulfoxides Tertiary Amines Enolates Polyamines Carboxylic Acids Monoalkylamines benzene pyrrolidine oxadiazole tertiary carboxylic acid amide azole sulfonyl sulfone tertiary amine sulfoxide carboxamide group carboxylic acid enolate polyamine primary aliphatic amine primary amine amine organonitrogen compound logP 0.88 ALOGPS logS -3.1 ALOGPS Water Solubility 2.71e-01 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name (2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Traditional IUPAC Name (2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Molecular Weight 378.446 ChemAxon Monoisotopic Weight 378.136175902 ChemAxon SMILES [H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O ChemAxon Molecular Formula C17H22N4O4S ChemAxon InChI InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1 ChemAxon InChIKey InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N ChemAxon Polar Surface Area (PSA) 119.39 ChemAxon Refractivity 108.15 ChemAxon Polarizability 39.89 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.22 ChemAxon pKa (strongest basic) 7.53 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23645698 PubChem Substance 99443538 ChemSpider 24684245 PDB 3TP BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Tetrahydrofurans Oxolanes Organic Thiocarbonic Acid Derivatives Secondary Carboxylic Acid Amides Hemiacetals Enolates Carboxylic Acids Polyamines benzene oxolane tetrahydrofuran secondary carboxylic acid amide thiocarbonic acid derivative carboxamide group hemiacetal ether polyamine enolate carboxylic acid amine organonitrogen compound logP 1.38 ALOGPS logS -4 ALOGPS Water Solubility 3.75e-02 g/l ALOGPS logP 2.46 ChemAxon IUPAC Name (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide ChemAxon Traditional IUPAC Name (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide ChemAxon Molecular Weight 351.464 ChemAxon Monoisotopic Weight 351.161662371 ChemAxon SMILES [H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1 ChemAxon Molecular Formula C17H25N3O3S ChemAxon InChI InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1 ChemAxon InChIKey InChIKey=DBPWWBMTZYJGGV-KKUMJFAQSA-N ChemAxon Polar Surface Area (PSA) 82.62 ChemAxon Refractivity 97.68 ChemAxon Polarizability 38 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.43 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6857711 PubChem Substance 99444098 ChemSpider 21613589 PDB D5G BE0003346 Calpain-1 catalytic subunit Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calpain-1 catalytic subunit Involved in calcium ion binding Calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodelling and signal transduction CAPN1 11q13 Cytoplasm (By similarity). Cell membrane (By similarity) None 5.35 81891.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1476 GenAtlas CAPN1 GenBank Gene Database X04366 UniProtKB P07384 UniProt Accession CAN1_HUMAN Calcium-activated neutral proteinase 1 Calpain mu-type Calpain-1 large subunit CANP 1 EC 3.4.22.52 Micromolar-calpain muCANP >Calpain-1 catalytic subunit MSEEIITPVYCTGVSAQVQKQRARELGLGRHENAIKYLGQDYEQLRVRCLQSGTLFRDEA FPPVPQSLGYKDLGPNSSKTYGIKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAA IASLTLNDTLLHRVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHS AEGNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAPSDLYQIILK ALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQVNYRGQVVSLIRMRNPWGE VEWTGAWSDSSSEWNNVDPYERDQLRVKMEDGEFWMSFRDFMREFTRLEICNLTPDALKS RTIRKWNTTLYEGTWRRGSTAGGCRNYPATFWVNPQFKIRLDETDDPDDYGDRESGCSFV LALMQKHRRRERRFGRDMETIGFAVYEVPPELVGQPAVHLKRDFFLANASRARSEQFINL REVSTRFRLPPGEYVVVPSTFEPNKEGDFVLRFFSEKSAGTVELDDQIQANLPDEQVLSE EEIDENFKALFRQLAGEDMEISVKELRTILNRIISKHKDLRTKGFSLESCRSMVNLMDRD GNGKLGLVEFNILWNRIRNYLSIFRKFDLDKSGSMSAYEMRMAIESAGFKLNKKLYELII TRYSEPDLAVDFDNFVCCLVRLETMFRFFKTLDTDLDGVVTFDLFKWLQLTMFA >2145 bp ATGTCGGAGGAGATCATCACGCCGGTGTACTGCACTGGGGTGTCAGCCCAAGTGCAGAAG CAGCGGGCCAGGGAGCTGGGCCTGGGCCGCCATGAGAATGCCATCAAGTACCTGGGCCAG GATTATGAGCAGCTGCGGGTGCGATGCCTGCAGAGTGGGACCCTCTTCCGTGATGAGGCC TTCCCCCCGGTACCCCAGAGCCTGGGTTACAAGGACCTGGGTCCCAATTCCTCCAAGACC TATGGCATCAAGTGGAAGCGTCCCACGGAACTGCTGTCAAACCCCCAGTTCATTGTGGAT GGAGCTACCCGCACAGACATCTGCCAGGGAGCACTGGGGGACTGCTGGCTCTTGGCGGCC ATTGCCTCCCTCACTCTCAACGACACCCTCCTGCACCGAGTGGTTCCGCACGGCCAGAGC TTCCAGAATGGCTATGCCGGCATCTTCCATTTCCAGCTGTGGCAATTTGGGGAGTGGGTG GACGTGGTCGTGGATGACCTGCTGCCCATCAAGGACGGGAAGCTAGTGTTCGTGCACTCT GCCGAAGGCAACGAGTTCTGGAGCGCCCTGCTTGAGAAGGCCTATGCCAAGGTAAATGGC AGCTACGAGGCCCTGTCAGGGGGCAGCACCTCAGAGGGCTTTGAGGACTTCACAGGCGGG GTTACCGAGTGGTACGAGTTGCGCAAGGCTCCCAGTGACCTCTACCAGATCATCCTCAAG GCGCTGGAGCGGGGCTCCCTGCTGGGCTGCTCCATAGACATCTCCAGCGTTCTAGACATG GAGGCCATCACTTTCAAGAAGTTGGTGAAGGGCCATGCCTACTCTGTGACCGGGGCCAAG CAGGTGAACTACCGAGGCCAGGTGGTGAGCCTGATCCGGATGCGGAACCCCTGGGGCGAG GTGGAGTGGACGGGAGCCTGGAGCGACAGCTCCTCAGAGTGGAACAACGTGGACCCATAT GAACGGGACCAGCTCCGGGTCAAGATGGAGGACGGGGAGTTCTGGATGTCATTCCGAGAC TTCATGCGGGAGTTCACCCGCCTGGAGATCTGCAACCTCACACCCGACGCCCTCAAGAGC CGGACCATCCGCAAATGGAACACCACACTCTACGAAGGCACCTGGCGGCGGGGGAGCACC GCGGGGGGCTGCCGAAACTACCCAGCCACCTTCTGGGTGAACCCTCAGTTCAAGATCCGG CTGGATGAGACGGATGACCCGGACGACTACGGGGACCGCGAGTCAGGCTGCAGCTTCGTG CTCGCCCTTATGCAGAAGCACCGTCGCCGCGAGCGCCGCTTCGGCCGCGACATGGAGACT ATTGGCTTCGCGGTCTACGAGGTCCCTCCGGAGCTGGTGGGCCAGCCGGCCGTACACTTG AAGCGTGACTTCTTCCTGGCCAATGCGTCTCGGGCGCGCTCAGAGCAGTTCATCAACCTG CGAGAGGTCAGCACCCGCTTCCGCCTGCCACCCGGGGAGTATGTGGTGGTGCCCTCCACC TTCGAGCCCAACAAGGAGGGCGACTTCGTGCTGCGCTTCTTCTCAGAGAAGAGTGCTGGG ACTGTGGAGCTGGATGACCAGATCCAGGCCAATCTCCCCGATGAGCAAGTGCTCTCAGAA GAGGAGATTGACGAGAACTTCAAGGCCCTCTTCAGGCAGCTGGCAGGGGAGGACATGGAG ATCAGCGTGAAGGAGTTGCGGACAATCCTCAATAGGATCATCAGCAAACACAAAGACCTG CGGACCAAGGGCTTCAGCCTAGAGTCGTGCCGCAGCATGGTGAACCTCATGGATCGTGAT GGCAATGGGAAGCTGGGCCTGGTGGAGTTCAACATCCTGTGGAACCGCATCCGGAATTAC CTGTCCATCTTCCGGAAGTTTGACCTGGACAAGTCGGGCAGCATGAGTGCCTACGAGATG CGGATGGCCATTGAGTCGGCAGGCTTCAAGCTCAACAAGAAGCTGTACGAGCTCATCATC ACCCGCTACTCGGAGCCCGACCTGGCGGTCGACTTTGACAATTTCGTTTGCTGCCTGGTG CGGCTAGAGACCATGTTCCGATTTTTCAAAACTCTGGACACAGATCTGGATGGAGTTGTG ACCTTTGACTTGTTTAAGTGGTTGCAGCTGACCATGTTTGCATGA PF00036 efhand PF01067 Calpain_III PF00648 Peptidase_C2 component cell component intracellular function catalytic activity function peptidase activity function endopeptidase activity function hydrolase activity function cysteine-type endopeptidase activity function ion binding function calpain activity function cation binding function binding function calcium ion binding process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Anisoles Alkyl Aryl Ethers Diazinanes Tertiary Carboxylic Acid Amides Sulfonyls Sulfonamides Tertiary Amines Hydroxamic Acids Carboxylic Acids Enolates Polyamines benzenesulfonamide anisole phenol ether alkyl aryl ether 1,3-diazinane benzene sulfonyl sulfonamide tertiary carboxylic acid amide sulfonic acid derivative tertiary amine carboxamide group hydroxamic acid polyamine ether carboxylic acid enolate amine organonitrogen compound logP 0.93 ALOGPS logS -3.3 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 0.77 ChemAxon IUPAC Name (4R)-1-benzyl-N-hydroxy-3-[(4-methoxybenzene)sulfonyl]-6-oxo-1,3-diazinane-4-carboxamide ChemAxon Traditional IUPAC Name (4R)-1-benzyl-N-hydroxy-3-(4-methoxybenzenesulfonyl)-6-oxo-1,3-diazinane-4-carboxamide ChemAxon Molecular Weight 419.452 ChemAxon Monoisotopic Weight 419.115106109 ChemAxon SMILES [H][C@@]1(CC(=O)N(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO ChemAxon Molecular Formula C19H21N3O6S ChemAxon InChI InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1 ChemAxon InChIKey InChIKey=SUSMVCKSLVPRCL-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 116.25 ChemAxon Refractivity 103.74 ChemAxon Polarizability 41.1 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.71 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445018 PubChem Substance 46505586 ChemSpider 392779 PDB BBH BE0001116 Stromelysin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Anisoles Alkyl Aryl Ethers Pyridines and Derivatives Sulfonyls Sulfonamides Hydroxamic Acids Polyamines Enolates benzenesulfonamide anisole phenol ether alkyl aryl ether benzene pyridine sulfonic acid derivative sulfonyl sulfonamide hydroxamic acid carboxamide group polyamine enolate ether amine organonitrogen compound logP 1.02 ALOGPS logS -3.9 ALOGPS Water Solubility 5.25e-02 g/l ALOGPS logP 1.5 ChemAxon IUPAC Name (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide ChemAxon Traditional IUPAC Name (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide ChemAxon Molecular Weight 393.457 ChemAxon Monoisotopic Weight 393.135841551 ChemAxon SMILES [H][C@](C(C)C)(N(CC1=CC=CN=C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO ChemAxon Molecular Formula C18H23N3O5S ChemAxon InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1 ChemAxon InChIKey InChIKey=BSIZUMJRKYHEBR-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 108.83 ChemAxon Refractivity 100.09 ChemAxon Polarizability 39.07 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.71 ChemAxon pKa (strongest basic) 4.81 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446504 PubChem Substance 99444027 ChemSpider 393838 PDB CGS BE0001198 Macrophage metalloelastase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Macrophage metalloelastase Involved in protease activity May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3 MMP12 11q22.3 Cytoplasmic None 8.98 54002.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7158 GenAtlas MMP12 GeneCards MMP12 GenBank Gene Database L23808 GenBank Protein Database 435970 UniProtKB P39900 UniProt Accession MMP12_HUMAN EC 3.4.24.65 HME Macrophage elastase Macrophage metalloelastase precursor Matrix metalloproteinase-12 ME MMP-12 >Macrophage metalloelastase precursor MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC >1413 bp ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism BE0000920 Interstitial collagenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Interstitial collagenase Involved in collagenase activity Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protein, leading to a decrease in neuronal Tat's mediated neurotoxicity MMP1 11q22.3 Secreted protein None 6.97 54007.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7155 GenAtlas MMP1 GeneCards MMP1 GenBank Gene Database X54925 GenBank Protein Database 30126 UniProtKB P03956 UniProt Accession MMP1_HUMAN EC 3.4.24.7 Fibroblast collagenase Interstitial collagenase precursor Matrix metalloproteinase-1 MMP-1 >Interstitial collagenase precursor MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQVEKRRNSGPV VEKLKQMQEFFGLKVTGKPDAETLKVMKQPRCGVPDVAQFVLTEGNPRWEQTHLTYRIEN YTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGN LAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSY TFSGDVQLAQDDIDGIQAIYGRSQNPVQPIGPQTPKACDSKLTFDAITTIRGEVMFFKDR FYMRTNPFYPEVELNFISVFWPQLPNGLEAAYEFADRDEVRFFKGNKYWAVQGQNVLHGY PKDIYSSFGFPRTVKHIDAALSEENTGKTYFFVANKYWRYDEYKRSMDPGYPKMIAHDFP GIGHKVDAVFMKDGFFYFFHGTRQYKFDPKTKRILTLQKANSWFNCRKN >1410 bp ATGCACAGCTTTCCTCCACTGCTGCTGCTGCTGTTCTGGGGTGTGGTGTCTCACAGCTTC CCAGCGACTCTAGAAACACAAGAGCAAGATGTGGACTTAGTCCAGAAATACCTGGAAAAA TACTACAACCTGAAGAATGATGGGAGGCAAGTTGAAAAGCGGAGAAATAGTGGCCCAGTG GTTGAAAAATTGAAGCAAATGCAGGAATTCTTTGGGCTGAAAGTGACTGGGAAACCAGAT GCTGAAACCCTGAAGGTGATGAAGCAGCCCAGATGTGGAGTGCCTGATGTGGCTCAGTTT GTCCTCACTGAGGGGAACCCTCGCTGGGAGCAAACACATCTGACCTACAGGATTGAAAAT TACACGCCAGATTTGCCAAGAGCAGATGTGGACCATGCCATTGAGAAAGCCTTCCAACTC TGGAGTAATGTCACACCTCTGACATTCACCAAGGTCTCTGAGGGTCAAGCAGACATCATG ATATCTTTTGTCAGGGGAGATCATCGGGACAACTCTCCTTTTGATGGACCTGGAGGAAAT CTTGCTCATGCTTTTCAACCAGGCCCAGGTATTGGAGGGGATGCTCATTTTGATGAAGAT GAAAGGTGGACCAACAATTTCAGAGAGTACAACTTACATCGTGTTGCGGCTCATGAACTC GGCCATTCTCTTGGACTCTCCCATTCTACTGATATCGGGGCTTTGATGTACCCTAGCTAC ACCTTCAGTGGTGATGTTCAGCTAGCTCAGGATGACATTGATGGCATCCAAGCCATATAT GGACGTTCCCAAAATCCTGTCCAGCCCATCGGCCCACAAACCCCAAAAGCATGTGACAGT AAGCTAACCTTTGATGCTATAACTACGATTCGGGGAGAAGTGATGTTCTTTAAAGACAGA TTCTACATGCGCACAAATCCCTTCTACCCGGAAGTTGAGCTCAATTTCATTTCTGTTTTC TGGCCACAACTGCCAAATGGGCTTGAAGCTGCTTACGAATTTGCCGACAGAGATGAAGTC CGGTTTTTCAAAGGGAATAAGTACTGGGCTGTTCAGGGACAGAATGTGCTACACGGATAC CCCAAGGACATCTACAGCTCCTTTGGCTTCCCTAGAACTGTGAAGCATATCGATGCTGCT CTTTCTGAGGAAAACACTGGAAAAACCTACTTCTTTGTTGCTAACAAATACTGGAGGTAT GATGAATATAAACGATCTATGGATCCAGGTTATCCCAAAATGATAGCACATGACTTTCCT GGAATTGGCCACAAAGTTGATGCAGTTTTCATGAAAGATGGATTTTTCTATTTCTTTCAT GGAACAAGACAATACAAATTTGATCCTAAAACGAAGAGAATTTTGACTCTCCAGAAAGCT AATAGCTGGTTCAACTGCAGGAAAAATTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Anisoles Alkyl Aryl Ethers Sulfonyls Sulfonamides Hydroxamic Acids Polyamines Enolates benzenesulfonamide anisole phenol ether alkyl aryl ether benzene sulfonic acid derivative sulfonyl sulfonamide hydroxamic acid carboxamide group polyamine enolate ether amine organonitrogen compound logP 0.76 ALOGPS logS -2.7 ALOGPS Water Solubility 5.69e-01 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name N-hydroxy-2-[N-(2-methylpropyl)(4-methoxybenzene)sulfonamido]acetamide ChemAxon Traditional IUPAC Name N-hydroxy-2-[N-(2-methylpropyl)(4-methoxybenzene)sulfonamido]acetamide ChemAxon Molecular Weight 316.373 ChemAxon Monoisotopic Weight 316.10929245 ChemAxon SMILES COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)CC(=O)NO ChemAxon Molecular Formula C13H20N2O5S ChemAxon InChI InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16) ChemAxon InChIKey InChIKey=JIRXORZYIXSWOB-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 95.94 ChemAxon Refractivity 77.89 ChemAxon Polarizability 31.46 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.74 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448002 PubChem Substance 99444742 ChemSpider 394939 PDB NGH BE0003689 Stromelysin-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-2 Involved in calcium ion binding Can degrade fibronectin, gelatins of type I, III, IV, and V; weakly collagens III, IV, and V. Activates procollagenase MMP10 11q22.3 Secreted, extracellular space, extracellular matrix (Probable) None 5.59 54150.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7156 GeneCards MMP10 GenBank Gene Database X07820 GenBank Protein Database 36629 UniProtKB P09238 UniProt Accession MMP10_HUMAN Matrix metalloproteinase-10 MMP-10 SL-2 Transin-2 >Stromelysin-2 MMHLAFLVLLCLPVCSAYPLSGAAKEEDSNKDLAQQYLEKYYNLEKDVKQFRRKDSNLIV KKIQGMQKFLGLEVTGKLDTDTLEVMRKPRCGVPDVGHFSSFPGMPKWRKTHLTYRIVNY TPDLPRDAVDSAIEKALKVWEEVTPLTFSRLYEGEADIMISFAVKEHGDFYSFDGPGHSL AHAYPPGPGLYGDIHFDDDEKWTEDASGTNLFLVAAHELGHSLGLFHSANTEALMYPLYN SFTELAQFRLSQDDVNGIQSLYGPPPASTEEPLVPTKSVPSGSEMPAKCDPALSFDAIST LRGEYLFFKDRYFWRRSHWNPEPEFHLISAFWPSLPSYLDAAYEVNSRDTVFIFKGNEFW AIRGNEVQAGYPRGIHTLGFPPTIRKIDAAVSDKEKKKTYFFAADKYWRFDENSQSMEQG FPRLIADDFPGVEPKVDAVLQAFGFFYFFSGSSQFEFDPNARMVTHILKSNSWLHC >1431 bp ATGATGCATCTTGCATTCCTTGTGCTGTTGTGTCTGCCAGTCTGCTCTGCCTATCCTCTG AGTGGGGCAGCAAAAGAGGAGGACTCCAACAAGGATCTTGCCCAGCAATACCTAGAAAAG TACTACAACCTCGAAAAGGATGTGAAACAGTTTAGAAGAAAGGACAGTAATCTCATTGTT AAAAAAATCCAAGGAATGCAGAAGTTCCTTGGGTTGGAGGTGACAGGGAAGCTAGACACT GACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGACGTTGGTCACTTCAGC TCCTTTCCTGGCATGCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAATTAT ACACCAGATTTGCCAAGAGATGCTGTTGATTCTGCCATTGAGAAAGCTCTGAAAGTCTGG GAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATGATC TCTTTCGCAGTTAAAGAACATGGAGACTTTTACTCTTTTGATGGCCCAGGACACAGTTTG GCTCATGCCTACCCACCTGGACCTGGGCTTTATGGAGATATTCACTTTGATGATGATGAA AAATGGACAGAAGATGCATCAGGCACCAATTTATTCCTCGTTGCTGCTCATGAACTTGGC CACTCCCTGGGGCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTACAAC TCATTCACAGAGCTCGCCCAGTTCCGCCTTTCGCAAGATGATGTGAATGGCATTCAGTCT CTCTACGGACCTCCCCCTGCCTCTACTGAGGAACCCCTGGTGCCCACAAAATCTGTTCCT TCGGGATCTGAGATGCCAGCCAAGTGTGATCCTGCTTTGTCCTTCGATGCCATCAGCACT CTGAGGGGAGAATATCTGTTCTTTAAAGACAGATATTTTTGGCGAAGATCCCACTGGAAC CCTGAACCTGAATTTCATTTGATTTCTGCATTTTGGCCCTCTCTTCCATCATATTTGGAT GCTGCATATGAAGTTAACAGCAGGGACACCGTTTTTATTTTTAAAGGAAATGAGTTCTGG GCCATCAGAGGAAATGAGGTACAAGCAGGTTATCCAAGAGGCATCCATACCCTGGGTTTT CCTCCAACCATAAGGAAAATTGATGCAGCTGTTTCTGACAAGGAAAAGAAGAAAACATAC TTCTTTGCAGCGGACAAATACTGGAGATTTGATGAAAATAGCCAGTCCATGGAGCAAGGC TTCCCTAGACTAATAGCTGATGACTTTCCAGGAGTTGAGCCTAAGGTTGATGCTGTATTA CAGGCATTTGGATTTTTCTACTTCTTCAGTGGATCATCACAGTTTGAGTTTGACCCCAAT GCCAGGATGGTGACACACATATTAAAGAGTAACAGCTGGTTACATTGCTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function binding function catalytic activity function hydrolase activity function metallopeptidase activity function metalloendopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function peptidase activity function endopeptidase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism process protein metabolism process cellular protein metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process proteolysis BE0001198 Macrophage metalloelastase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Macrophage metalloelastase Involved in protease activity May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3 MMP12 11q22.3 Cytoplasmic None 8.98 54002.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7158 GenAtlas MMP12 GeneCards MMP12 GenBank Gene Database L23808 GenBank Protein Database 435970 UniProtKB P39900 UniProt Accession MMP12_HUMAN EC 3.4.24.65 HME Macrophage elastase Macrophage metalloelastase precursor Matrix metalloproteinase-12 ME MMP-12 >Macrophage metalloelastase precursor MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC >1413 bp ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism BE0001116 Stromelysin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism BE0003696 Matrix metalloproteinase-20 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Matrix metalloproteinase-20 Secondary metabolites biosynthesis, transport and catabolism Degrades amelogenin, the major protein component of the enamel matrix and two of the macromolecules characterizing the cartilage extracellular matrix:aggrecan and the cartilage oligomeric matrix protein (COMP). May play a central role in tooth enamel formation MMP20 11q22.3 Secreted, extracellular space, extracellular matrix (By similarity) None 9.08 54359.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7167 GeneCards MMP20 GenBank Gene Database Y12779 GenBank Protein Database 3005946 UniProtKB O60882 UniProt Accession MMP20_HUMAN Enamel metalloproteinase Enamelysin MMP-20 >Matrix metalloproteinase-20 MKVLPASGLAVFLIMALTFSTAAPSLVAASPRTWRNNYRLAQAYLDKYYTNKEGHQIGEM VARGSNSMIRKIKELQAFFGLQVTGKLDQTTMNVIKKPRCGVPDVANYRLFPGEPKWKKN TLTYRISKYTPSMSSVEVDKAVEMALQAWSSAVPLSFVRINSGEADIMISFENGDHGDSY PFDGPRGTLAHAFAPGEGLGGDTHFDNAEKWTMGTNGFNLFTVAAHEFGHALGLAHSTDP SALMYPTYKYKNPYGFHLPKDDVKGIQALYGPRKVFLGKPTLPHAPHHKPSIPDLCDSSS SFDAVTMLGKELLLFKDRIFWRRQVHLRTGIRPSTITSSFPQLMSNVDAAYEVAERGTAY FFKGPHYWITRGFQMQGPPRTIYDFGFPRHVQQIDAAVYLREPQKTLFFVGDEYYSYDER KRKMEKDYPKNTEEEFSGVNGQIDAAVELNGYIYFFSGPKTYKYDTEKEDVVSVVKSSSW IGC >1452 bp ATGAAGGTGCTCCCTGCATCTGGCCTTGCTGTCTTCCTCATCATGGCTTTGAAGTTTTCC ACTGCAGCCCCCTCCCTAGTTGCAGCCTCCCCCAGGACCTGGAGGAACAACTACCGCCTC GCACAGGCGTATCTTGACAAATATTACACAAATAAAGAAGGACACCAGATTGGTGAGATG GTTGCAAGAGGAAGCAATTCCATGATAAGGAAGATTAAGGAGCTACAAGCGTTCTTTGGC CTCCAAGTCACCGGGAAGTTAGACCAGACCACAATGAACGTGATCAAGAAGCCTCGCTGT GGAGTTCCTGATGTGGCCAATTATCGCCTCTTCCCTGGTGAACCCAAATGGAAAAAAAAT ACTTTGACATACAGAATATCTAAATACACACCTTCCATGAGTTCTGTCGAGGTGGACAAA GCAGTGGAGATGGCCTTGCAGGCCTGGAGTAGCGCCGTCCCTCTGAGCTTTGTCAGAATA AACTCAGGAGAAGCGGATATTATGATATCTTTTGAAAATGGAGATCACGGGGATTCCTAT CCATTCGATGGGCCTCGGGGGACTCTAGCCCATGCATTTGCTCCTGGAGAAGGCCTGGGA GGAGATACACATTTCGACAATCCTGAGAAGTGGACTATGGGAACGAATGGTTTTAATTTG TTTACCGTTGCTGCTCATGAATTTGGCCATGCCCTGGGCCTGGCCCATTCCACAGACCCA TCAGCACTGATGTACCCAACTTATAAGTACAAGAATCCCTATGGATTCCACCTCCCCAAA GATGATGTGAAAGGGATCCAGGCATTATACGGACCTCGGAAAGTATTCCTGGGGAAGCCC ACTCTGCCCCATGCCCCCCATCACAAGCCATCCATCCCTGACCTCTGTGACTCCAGCTCA TCCTTTGACGCTGTGACAATGCTGGGGAAGGAGCTCCTGCTCTTCAAGGACCGGATTTTC TGGAGACGGCAGGTTCACTTGCGGACAGGAATTCGGCCCAGCACTATTACCAGCTCCTTC CCCCAGCTCATGTCCAATGTGGATGCAGCTTACGAAGTGGCTGAGAGGGGCACTGCTTAC TTCTTCAAAGGTCCCCACTACTGGATAACAAGAGGATTCCAAATGCAAGGTCCTCCTCGG ACTATTTATGACTTTGGATTTCCAAGGCACGTGCAGCAAATAGATGCTGCTGTCTACCTC AGGGAGCCACAGAAGACCCTTTTCTTTGTGGGAGATGAATACTACAGCTACGACGAAAGG AAAAGGAAAATGGAAAAAGACTATCCAAAGAATACTGAAGAAGAATTTTCAGGAGTAAAT GGCCAAATCGATGCTGCTGTAGAATTAAATGGCTACATTTACTTCTTTTCAGGACCAAAA ACATACAAGTATGACACAGAGAAGGAAGATGTGGTTAGTGTGGTGAAATCTAGTTCCTGG ATTGGTTGCTAA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Anisoles Pyrrolidinecarboxamides Alkyl Aryl Ethers Sulfonyls Sulfonamides Hydroxamic Acids Polyamines Enolates benzenesulfonamide anisole pyrrolidine carboxylic acid or derivative phenol ether pyrrolidine-2-carboxamide alkyl aryl ether benzene sulfonic acid derivative sulfonyl sulfonamide pyrrolidine carboxamide group hydroxamic acid polyamine ether enolate amine organonitrogen compound logP -0.31 ALOGPS logS -2.2 ALOGPS Water Solubility 2.32e+00 g/l ALOGPS logP -0.61 ChemAxon IUPAC Name (2R,4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxybenzene)sulfonyl]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 345.371 ChemAxon Monoisotopic Weight 345.099456045 ChemAxon SMILES CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO ChemAxon Molecular Formula C13H19N3O6S ChemAxon InChI InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1 ChemAxon InChIKey InChIKey=OJLWCTMBGWSVFC-JOYOIKCWSA-N ChemAxon Polar Surface Area (PSA) 117.2 ChemAxon Refractivity 91.15 ChemAxon Polarizability 33.55 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.71 ChemAxon pKa (strongest basic) 3.92 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754173 PubChem Substance 46507454 ChemSpider 2607163 BindingDB 50084216 PDB SPC BE0001116 Stromelysin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Benzothiadiazoles Aminopyridines and Derivatives Thiadiazoles Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines benzenesulfonamide 2,1,3-benzothiadiazole aminopyridine benzene pyridine sulfonyl sulfonamide thiadiazole sulfonic acid derivative azole carboxamide group secondary carboxylic acid amide carboxylic acid polyamine enolate amine organonitrogen compound logP 1.97 ALOGPS logS -4.3 ALOGPS Water Solubility 2.26e-02 g/l ALOGPS logP 2.58 ChemAxon IUPAC Name (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide ChemAxon Traditional IUPAC Name (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide ChemAxon Molecular Weight 425.484 ChemAxon Monoisotopic Weight 425.061630751 ChemAxon SMILES [H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H15N5O3S2 ChemAxon InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1 ChemAxon InChIKey InChIKey=ADRNPUSZBRQDBG-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 113.94 ChemAxon Refractivity 110.16 ChemAxon Polarizability 40.65 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.64 ChemAxon pKa (strongest basic) 5.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16214776 PubChem Substance 99444039 ChemSpider 17342443 PDB CM6 BE0001730 Lanosterol 14-alpha demethylase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lanosterol 14-alpha demethylase Secondary metabolites biosynthesis, transport and catabolism Its precise biological substrate is not known. Catalyzes C14-demethylation of lanosterol, 24,25-dihydrolanosterol and obtusifoliol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene- 3-beta-ol cyp51 Cytoplasm None 5.71 50878.0 Mycobacterium tuberculosis GenBank Gene Database BX842574 GenBank Protein Database 1550642 UniProtKB P0A512 UniProt Accession CP51_MYCTU CYPLI EC 1.14.13.70 Lanosterol 14-alpha demethylase P450-14DM P450-LIA1 Sterol 14- alpha demethylase >Cytochrome P450 51 MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA QPPESYRNDHSKMVVQLAQPACVRYRRRTGV >1356 bp TTAAACTCCCGTTCGCCGGCGGTAGCGCACGCAAGCGGGCTGGGCCAACTGCACCACCAT CTTCGAATGGTCGTTACGATAGCTTTCTGGCGGTTGCGCCATCTCAAACTCATACTCGCG CAACAACACCGAGAAGATCGCTTTGATCTGCATGATGGCGAACGCCGCCCCCACGCAACG ATGCCGGCCGGCGCCGAACGGAATCCACGTCCAGCGGTTGAGCAGATCTTCCTGGCGCGG CTGCTCGTATCGTGCTGGCACGAAGTCGTGGGGATCGGGGAAGTCTTCGGGGATCCGGTT GGAGATCGCCGGGGAGGCCGCCACCAGATCGCCCTCATGAATCCGGTGGCCTTGCACCTC GAACTCGCCCTTGGCCACTCGCATGAGGATGATCAGCGGAGGGTGCAGGCGCAGCGTCTC TTTCAGCACGTTTTCCAGCTGCGGAATCTGGCGCAGCGCATGGAAACTCACCGATCGGCC GTCGCCGTACAGCTCGTCGAGTTCGTCGATCACGGCCGCGTAGGCGTCGCGATGGCGCAT CAACTCGATCAGCGTCCACGAAGCCGTACCCGAGCTGGTGTGATGGCCGGCGAACATCAT CGAGATGAACATGCCGGTGATCTCGTCGGCCGAGAACCGGGGAGTGCCGGTCTCAGCCTT GACGGCGATGAGCACGTCGAGCATGTCACGGTCGCTCTTGTCGGTGGGTGGGTTGGCGAT CCGGCCGTTCATGATGTCCGCAACCAGTGCCACCAGACCATTGCGGGCTTCGTCGCGGCG ACGGAAGCTCTCGATCGGCAGATACGGGTCGACGTAGGCTAGTGGGTCGGTGCCGCGCTC CAACTCGTGATAGAGCTTGGCGAATCGCCCGTCGAGCTGGTCGCGGAACTTCTTGCCGAT CAGGCAGGCCGAGGAGGTGTAGATGGTCAGCTCGGCGAAGAAGTCCAGCAGATCGATCTC GCCGGCCTCACCCCAGTCGGCGATCATCCGTCGGACTTGATCTTCGATGGTGGCAGCGTG GCCCTTCATCTGCTCGCCGCGTAGCGCGGCATTGTGCAGCATCTCTTTACGCCGTTCCGG GCTGGCGTCGAACACCACGCCCTCGCCGAAGATCGGCGTCATGAACGGGTATGCCTTGGC CTGGTCCAGGTCGTCGTCGCCCGCCCGGAAGAAGAATTCGTTGGCGTGCGAGCCGGACAG CAGCACGACCTGCTTCCCGGCCAGCTGGAAGGTACCGACGTCTCCGCATTCGTCGCGGAC CCGTTGCATCAGCCCGATCGGATCGGTGCGGAACTCCTCGAGGTGGCCGTGTTCGTCGTG GCCACCCGAAACCCGGGGTAGTGCAACAGCGCTCAT PF00067 p450 function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Fluorobenzenes Aryl Fluorides Sulfonyls Sulfonamides Polyamines Nitroso Compounds Carboxylic Acid Amides Enolates Organofluorides benzenesulfonamide fluorobenzene aryl halide benzene aryl fluoride sulfonamide sulfonic acid derivative sulfonyl carboxamide group polyamine enolate nitroso compound organohalogen amine organofluoride organonitrogen compound logP 0.51 ALOGPS logS -2.9 ALOGPS Water Solubility 3.10e-01 g/l ALOGPS logP -0.081 ChemAxon IUPAC Name 2-[(4-fluorobenzene)sulfonamido]-N-oxoacetamide ChemAxon Traditional IUPAC Name 2-(4-fluorobenzenesulfonamido)-N-oxoacetamide ChemAxon Molecular Weight 246.216 ChemAxon Monoisotopic Weight 246.011055617 ChemAxon SMILES FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N=O ChemAxon Molecular Formula C8H7FN2O4S ChemAxon InChI InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2 ChemAxon InChIKey InChIKey=ATANXIMWDMRRIO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 92.67 ChemAxon Refractivity 51.08 ChemAxon Polarizability 20.3 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.73 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937107 PubChem Substance 99444392 PDB HS6 BE0001198 Macrophage metalloelastase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Macrophage metalloelastase Involved in protease activity May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3 MMP12 11q22.3 Cytoplasmic None 8.98 54002.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7158 GenAtlas MMP12 GeneCards MMP12 GenBank Gene Database L23808 GenBank Protein Database 435970 UniProtKB P39900 UniProt Accession MMP12_HUMAN EC 3.4.24.65 HME Macrophage elastase Macrophage metalloelastase precursor Matrix metalloproteinase-12 ME MMP-12 >Macrophage metalloelastase precursor MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC >1413 bp ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Phenol Ethers Pyrrolidinecarboxamides Alkyl Aryl Ethers Sulfonyls Sulfonamides Hydroxamic Acids Enolates Polyamines benzenesulfonamide pyrrolidine carboxylic acid or derivative phenol ether pyrrolidine-2-carboxamide alkyl aryl ether benzene sulfonic acid derivative sulfonyl sulfonamide pyrrolidine carboxamide group hydroxamic acid polyamine enolate ether amine organonitrogen compound logP 0.2 ALOGPS logS -3 ALOGPS Water Solubility 4.59e-01 g/l ALOGPS logP -0.46 ChemAxon IUPAC Name (2R,4S)-1-[(4-butoxybenzene)sulfonyl]-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide ChemAxon Molecular Weight 435.516 ChemAxon Monoisotopic Weight 435.113391549 ChemAxon SMILES CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O ChemAxon Molecular Formula C16H25N3O7S2 ChemAxon InChI InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1 ChemAxon InChIKey InChIKey=ULDXUWXTVRRUND-SWLSCSKDSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 101.32 ChemAxon Polarizability 43.6 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.71 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287415 PubChem Substance 46506803 ChemSpider 1222 PDB 111 BE0001116 Stromelysin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Pyrrolidinecarboxamides Toluenes Sulfonyls Sulfonamides Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Alkylthiols benzenesulfonamide pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide toluene benzene sulfonic acid derivative sulfonamide sulfonyl pyrrolidine carboxamide group secondary carboxylic acid amide alkylthiol carboxylic acid polyamine enolate amine organonitrogen compound logP 1.55 ALOGPS logS -3.2 ALOGPS Water Solubility 2.18e-01 g/l ALOGPS logP 1.46 ChemAxon IUPAC Name (2R)-1-[(4-methylbenzene)sulfonyl]-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 328.45 ChemAxon Monoisotopic Weight 328.091533896 ChemAxon SMILES [H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS ChemAxon Molecular Formula C14H20N2O3S2 ChemAxon InChI InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1 ChemAxon InChIKey InChIKey=NWUYDTGYTUQMDG-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 66.48 ChemAxon Refractivity 85.62 ChemAxon Polarizability 34.27 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.07 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445503 PubChem Substance 46507357 ChemSpider 393126 PDB TP2 BE0001438 Thymidylate synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Sulfonyls Sulfonamides Enolates Polyamines Carboxylic Acid Amides Nitroso Compounds benzenesulfonamide benzene sulfonyl sulfonic acid derivative sulfonamide carboxamide group enolate polyamine nitroso compound amine organonitrogen compound logP 0.16 ALOGPS logS -2.4 ALOGPS Water Solubility 9.05e-01 g/l ALOGPS logP -0.22 ChemAxon IUPAC Name 2-benzenesulfonamido-N-oxoacetamide ChemAxon Traditional IUPAC Name 2-benzenesulfonamido-N-oxoacetamide ChemAxon Molecular Weight 228.225 ChemAxon Monoisotopic Weight 228.020477444 ChemAxon SMILES O=NC(=O)CNS(=O)(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C8H8N2O4S ChemAxon InChI InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2 ChemAxon InChIKey InChIKey=LBEMJFIVKDOIBO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 92.67 ChemAxon Refractivity 50.86 ChemAxon Polarizability 20.33 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.15 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937108 PubChem Substance 99444393 PDB HS7 BE0001198 Macrophage metalloelastase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Macrophage metalloelastase Involved in protease activity May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3 MMP12 11q22.3 Cytoplasmic None 8.98 54002.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7158 GenAtlas MMP12 GeneCards MMP12 GenBank Gene Database L23808 GenBank Protein Database 435970 UniProtKB P39900 UniProt Accession MMP12_HUMAN EC 3.4.24.65 HME Macrophage elastase Macrophage metalloelastase precursor Matrix metalloproteinase-12 ME MMP-12 >Macrophage metalloelastase precursor MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC >1413 bp ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Toluenes Fluorobenzenes Oxanes Aryl Fluorides Sulfonamides Sulfonyls Hydroxamic Acids Polyamines Enolates Ethers Organofluorides benzenesulfonamide fluorobenzene toluene aryl fluoride aryl halide benzene oxane sulfonyl sulfonamide sulfonic acid derivative carboxamide group hydroxamic acid polyamine ether enolate organofluoride amine organohalogen organonitrogen compound logP 0.12 ALOGPS logS -2.5 ALOGPS Water Solubility 1.16e+00 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name (2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-hydroxy-2-(oxan-4-yl)acetamide ChemAxon Traditional IUPAC Name (2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide ChemAxon Molecular Weight 346.374 ChemAxon Monoisotopic Weight 346.099870623 ChemAxon SMILES [H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO ChemAxon Molecular Formula C14H19FN2O5S ChemAxon InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1 ChemAxon InChIKey InChIKey=LUCFRFDOOYLALP-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 81.08 ChemAxon Polarizability 32.84 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.68 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369384 PubChem Substance 99443761 ChemSpider 3571962 PDB 915 BE0001363 Lethal factor Bacillus anthracis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lethal factor Involved in protease activity One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. LF is not toxic by itself. It is a protease that cleaves the N-terminal of most dual specificity mitogen-activated protein kinase kinases (MAPKKs or MAP2Ks) (except for MAP2K5). Cleavage invariably occurs within the N-terminal proline-rich region preceding the kinase domain, thus disrupting a sequence involved in directing specific protein-protein interactions necessary for the assembly of signaling complexes. There may be other cytosolic targets of LF involved in cytotoxicity. The proteasome may mediate a toxic process initiated by LF in the cell cytosol involving degradation of unidentified molecules that are essential for macrophage homeostasis. This is an early step in LeTx intoxication, but it is downstream of the cleavage by LF of MEK1 or other putative substrates lef Secreted protein None 5.69 93771.0 Bacillus anthracis GenBank Gene Database M29081 GenBank Protein Database 143144 UniProtKB P15917 UniProt Accession LEF_BACAN Anthrax lethal toxin endopeptidase component EC 3.4.24.83 Lethal factor precursor LF >Lethal factor precursor MNIKKEFIKVISMSCLVTAITLSGPVFIPLVQGAGGHGDVGMHVKEKEKNKDENKRKDEE RNKTQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKAIGGKIYIVDGD ITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYEPVLVIQSSEDYVENTEKALNV YYEIGKILSRDILSKINQPYQKFLDVLNTIKNASDSDGQDLLFTNQLKEHPTDFSVEFLE QNSNEVQEVFAKAFAYYIEPQHRDVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLAR YEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSS DFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYD INQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLT ATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSP DTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNIN QEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNG RFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHE FGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHST DHAERLKVQKNAPKTFQFINDQIKFIINS >2430 bp ATGAATATAAAAAAAGAATTTATAAAAGTAATTAGTATGTCATGTTTAGTAACAGCAATT ACTTTGAGTGGTCCCGTCTTTATCCCCCTTGTACAGGGGGCGGGCGGTCATGGTGATGTA GGTATGCACGTAAAAGAGAAAGAGAAAAATAAAGATGAGAATAAGAGAAAAGATGAAGAA CGAAATAAAACACAGGAAGAGCATTTAAAGGAAATCATGAAACACATTGTAAAAATAGAA GTAAAAGGGGAGGAAGCTGTTAAAAAAGAGGCAGCAGAAAAGCTACTTGAGAAAGTACCA TCTGATGTTTTAGAGATGTATAAAGCAATTGGAGGAAAGATATATATTGTGGATGGTGAT ATTACAAAACATATATCTTTAGAAGCATTATCTGAAGATAAGAAAAAAATAAAAGACATT TATGGGAAAGATGCTTTATTACATGAACATTATGTATATGCAAAAGAAGGATATGAACCC GTACTTGTAATCCAATCTTCGGAAGATTATGTAGAAAATACTGAAAAGGCACTGAACGTT TATTATGAAATAGGTAAGATATTATCAAGGGATATTTTAAGTAAAATTAATCAACCATAT CAGAAATTTTTAGATGTATTAAATACCATTAAAAATGCATCTGATTCAGATGGACAAGAT CTTTTATTTACTAATCAGCTTAAGGAACATCCCACAGACTTTTCTGTAGAATTCTTGGAA CAAAATAGCAATGAGGTACAAGAAGTATTTGCGAAAGCTTTTGCATATTATATCGAGCCA CAGCATCGTGATGTTTTACAGCTTTATGCACCGGAAGCTTTTAATTACATGGATAAATTT AACGAACAAGAAATAAATCTATCCTTGGAAGAACTTAAAGATCAACGGATGCTGTCAAGA TATGAAAAATGGGAAAAGATAAAACAGCACTATCAACACTGGAGCGATTCTTTATCTGAA GAAGGAAGAGGACTTTTAAAAAAGCTGCAGATTCCTATTGAGCCAAAGAAAGATGACATA ATTCATTCTTTATCTCAAGAAGAAAAAGAGCTTCTAAAAAGAATACAAATTGATAGTAGT GATTTTTTATCTACTGAGGAAAAAGAGTTTTTAAAAAAGCTACAAATTGATATTCGTGAT TCTTTATCTGAAGAAGAAAAAGAGCTTTTAAATAGAATACAGGTGGATAGTAGTAATCCT TTATCTGAAAAAGAAAAAGAGTTTTTAAAAAAGCTGAAACTTGATATTCAACCATATGAT ATTAATCAAAGGTTGCAAGATACAGGAGGGTTAATTGATAGTCCGTCAATTAATCTTGAT GTAAGAAAGCAGTATAAAAGGGATATTCAAAATATTGATGCTTTATTACATCAATCCATT GGAAGTACCTTGTACAATAAAATTTATTTGTATGAAAATATGAATATCAATAACCTTACA GCAACCCTAGGTGCGGATTTAGTTGATTCCACTGATAATACTAAAATTAATAGAGGTATT TTCAATGAATTCAAAAAAAATTTCAAATATAGTATTTCTAGTAACTATATGATTGTTGAT ATAAATGAAAGGCCTGCATTAGATAATGAGCGTTTGAAATGGAGAATCCAATTATCACCA GATACTCGAGCAGGATATTTAGAAAATGGAAAGCTTATATTACAAAGAAACATCGGTCTG GAAATAAAGGATGTACAAATAATTAAGCAATCCGAAAAAGAATATATAAGGATTGATGCG AAAGTAGTGCCAAAGAGTAAAATAGATACAAAAATTCAAGAAGCACAGTTAAATATAAAT CAGGAATGGAATAAAGCATTAGGGTTACCAAAATATACAAAGCTTATTACATTCAACGTG CATAATAGATATGCATCCAATATTGTAGAAAGTGCTTATTTAATATTGAATGAATGGAAA AATAATATTCAAAGTGATCTTATAAAAAAGGTAACAAATTACTTAGTTGATGGTAATGGA AGATTTGTTTTTACCGATATTACTCTCCCTAATATAGCTGAACAATATACACATCAAGAT GAGATATATGAGCAAGTTCATTCAAAAGGGTTATATGTTCCAGAATCCCGTTCTATATTA CTCCATGGACCTTCAAAAGGTGTAGAATTAAGGAATGATAGTGAGGGTTTTATACACGAA TTTGGACATGCTGTGGATGATTATGCTGGATATCTATTAGATAAGAACCAATCTGATTTA GTTACAAATTCTAAAAAATTCATTGATATTTTTAAGGAAGAAGGGAGTAATTTAACTTCG TATGGGAGAACAAATGAAGCGGAATTTTTTGCAGAAGCCTTTAGGTTAATGCATTCTACG GACCATGCTGAACGTTTAAAAGTTCAAAAAAATGCTCCGAAAACTTTCCAATTTATTAAC GATCAGATTAAGTTCATTATTAACTCATAA PF09156 Anthrax-tox_M PF07737 ATLF component extracellular region function peptidase activity function catalytic activity function hydrolase activity function metallopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding process proteolysis process metabolism process macromolecule metabolism process interaction between organisms process interspecies interaction between organisms process symbiosis, encompassing mutualism through parasitism process pathogenesis process protein metabolism process cellular protein metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzodioxoles Phenethylamines Pyrrolidinecarboxamides Aminopyrimidines and Derivatives Alkyl Aryl Ethers N-substituted Imidazoles Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Acetals phenethylamine benzodioxole pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide alkyl aryl ether aminopyrimidine benzene n-substituted imidazole pyrimidine azole pyrrolidine imidazole carboxamide group tertiary amine secondary carboxylic acid amide acetal ether carboxylic acid enolate polyamine amine organonitrogen compound logP 2.24 ALOGPS logS -3.1 ALOGPS Water Solubility 3.21e-01 g/l ALOGPS logP 2.1 ChemAxon IUPAC Name (2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 420.4644 ChemAxon Monoisotopic Weight 420.190988664 ChemAxon SMILES [H][C@@]1(CCCN1C1=NC(=NC(C)=C1)N1C=CN=C1)C(=O)NCCC1=CC2=C(OCO2)C=C1 ChemAxon Molecular Formula C22H24N6O3 ChemAxon InChI InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1 ChemAxon InChIKey InChIKey=LBCGUKCXRVUULK-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 94.4 ChemAxon Refractivity 125.17 ChemAxon Polarizability 44.64 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.84 ChemAxon pKa (strongest basic) 6.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16115747 PubChem Substance 99443387 ChemSpider 17273022 PDB 228 BE0000005 Nitric oxide synthase, inducible Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzothiazoles Pyrrolidinecarboxamides Benzene and Substituted Derivatives Thiazoles Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Ketones Guanidines Secondary Alcohols Polyamines Enolates Carboxylic Acids Amidines 1,3-benzothiazole pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide azole pyrrolidine thiazole carboxamide group tertiary amine guanidine secondary carboxylic acid amide ketone secondary alcohol amidine polyamine enolate carboxylic acid amine carbonyl group alcohol organonitrogen compound logP 0.1 ALOGPS logS -3.5 ALOGPS Water Solubility 1.34e-01 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide ChemAxon Molecular Weight 446.523 ChemAxon Monoisotopic Weight 446.17362404 ChemAxon SMILES CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2 ChemAxon Molecular Formula C20H26N6O4S ChemAxon InChI InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1 ChemAxon InChIKey InChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N ChemAxon Polar Surface Area (PSA) 161.5 ChemAxon Refractivity 124.04 ChemAxon Polarizability 46.65 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.37 ChemAxon pKa (strongest basic) 11.72 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936500 PubChem Substance 46509114 PDB ABB BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzothiophenes Chlorobenzenes Aminopyrazines Pyridines and Derivatives Aryl Chlorides Thiophenes Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxamidines Carboxylic Acids Polyamines Organochlorides Alkyl Chlorides benzothiophene aminopyrazine chlorobenzene aryl halide pyridine aryl chloride benzene thiophene secondary carboxylic acid amide tertiary amine carboxamide group enolate polyamine carboxylic acid carboxylic acid amidine amidine organochloride organohalogen amine organonitrogen compound alkyl halide alkyl chloride logP 3.09 ALOGPS logS -4.9 ALOGPS Water Solubility 5.89e-03 g/l ALOGPS logP 2.73 ChemAxon IUPAC Name N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide ChemAxon Traditional IUPAC Name N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2S,6R)-6-chloro-2-hydroxy-3-{[2-(pyridin-2-yl)ethyl]amino}-5,6-dihydro-2H-pyrazin-1-yl]acetamide ChemAxon Molecular Weight 492.421 ChemAxon Monoisotopic Weight 491.094951109 ChemAxon SMILES [H][C@@]1(Cl)CN=C(NCCC2=NC=CC=C2)[C@]([H])(O)N1CC(=O)NCC1=CSC2=CC=C(Cl)C=C12 ChemAxon Molecular Formula C22H23Cl2N5O2S ChemAxon InChI InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1 ChemAxon InChIKey InChIKey=SOBGXPPOYFFGTK-UGKGYDQZSA-N ChemAxon Polar Surface Area (PSA) 89.85 ChemAxon Refractivity 125.74 ChemAxon Polarizability 49.75 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.18 ChemAxon pKa (strongest basic) 6.17 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937056 PubChem Substance 99443636 PDB 5CB BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzoxazoles Anisoles Alkyl Aryl Ethers Oxazoles Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Secondary Amines Enolates benzoxazole phenol ether anisole alkyl aryl ether benzene azole oxazole carboxamide group secondary carboxylic acid amide ether carboxylic acid polyamine enolate secondary amine amine organonitrogen compound logP 5.12 ALOGPS logS -4.1 ALOGPS Water Solubility 3.34e-02 g/l ALOGPS logP 4.18 ChemAxon IUPAC Name (2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide ChemAxon Traditional IUPAC Name (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide ChemAxon Molecular Weight 436.5466 ChemAxon Monoisotopic Weight 436.24744091 ChemAxon SMILES [H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1 ChemAxon Molecular Formula C25H32N4O3 ChemAxon InChI InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1 ChemAxon InChIKey InChIKey=VFNWTXUFNNOQHD-QFIPXVFZSA-N ChemAxon Polar Surface Area (PSA) 88.42 ChemAxon Refractivity 126.11 ChemAxon Polarizability 50.03 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.8 ChemAxon pKa (strongest basic) 5.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6420159 PubChem Substance 99444310 ChemSpider 4925718 PDB GNF BE0001646 Cathepsin S Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin S Involved in cysteine-type endopeptidase activity Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N CTSS 1q21 Lysosome None 8.45 37496.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2545 GenAtlas CTSS GeneCards CTSS GenBank Gene Database S93414 GenBank Protein Database 248406 UniProtKB P25774 UniProt Accession CATS_HUMAN Cathepsin S precursor EC 3.4.22.27 >Cathepsin S precursor MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW GHNFGEEGYIRMARNKGNHCGIASFPSYPEI >996 bp ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzyloxycarbonyls Benzylethers Pyrrolidine Carboxylic Acids Pyrrolidinecarboxamides Tertiary Amines Carboxylic Acid Hydrazides Carbamic Acids and Derivatives Ethers Enolates Carboxylic Acid Amides Polyamines Monoalkylamines Hydrazines and Derivatives benzyloxycarbonyl benzylether pyrrolidine-2-carboxamide pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative benzene pyrrolidine carboxamide group carboxylic acid hydrazide carbamic acid derivative tertiary amine enolate ether polyamine hydrazine derivative primary aliphatic amine amine organonitrogen compound primary amine logP 0.08 ALOGPS logS -2.9 ALOGPS Water Solubility 4.70e-01 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate ChemAxon Traditional IUPAC Name benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate ChemAxon Molecular Weight 334.4133 ChemAxon Monoisotopic Weight 334.200490718 ChemAxon SMILES [H][C@]1(CCCN1C(=O)OCC1=CC=CC=C1)C(=O)NNCCCCN ChemAxon Molecular Formula C17H26N4O3 ChemAxon InChI InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1 ChemAxon InChIKey InChIKey=MOCIXHUQBOUBAK-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 96.69 ChemAxon Refractivity 101.96 ChemAxon Polarizability 37.28 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.4 ChemAxon pKa (strongest basic) 10.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444238 PubChem Substance 99443837 ChemSpider 392226 PDB ALZ BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzyloxycarbonyls Benzylethers Pyrrolidinecarboxamides Pyrrolidine Carboxylic Acids Tertiary Carboxylic Acid Amides Tertiary Amines Carbamic Acids and Derivatives Ethers Enolates Carboxylic Acids Polyamines Aldehydes benzyloxycarbonyl benzylether pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide benzene tertiary carboxylic acid amide pyrrolidine carbamic acid derivative carboxamide group tertiary amine polyamine enolate ether carboxylic acid amine organonitrogen compound aldehyde logP 1.25 ALOGPS logS -2.3 ALOGPS Water Solubility 1.53e+00 g/l ALOGPS logP 1.43 ChemAxon IUPAC Name benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate ChemAxon Traditional IUPAC Name Z-pro-prolinal ChemAxon Molecular Weight 330.3783 ChemAxon Monoisotopic Weight 330.157957202 ChemAxon SMILES [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C=O ChemAxon Molecular Formula C18H22N2O4 ChemAxon InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=ORZXYSPOAVJYRU-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 66.92 ChemAxon Refractivity 87.93 ChemAxon Polarizability 34.45 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 15.37 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 122623 PubChem Substance 46507956 ChemSpider 109328 PDB ZPR BE0002148 Prolyl endopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0004419 Prolyl endopeptidase Aeromonas punctata # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cytoplasmic None 6.03 76635.9 Aeromonas punctata GenBank Gene Database AF143951 GenBank Protein Database 4973227 UniProtKB Q9X6R4 UniProt Accession Q9X6R4_AERPU >Prolyl endopeptidase MSGKARLHYPVTRQGEQVDHYFGQAVADPYRWLEDDRSPETEAWVKAQNAVTQDYLAQIP YRAAIKEKLAASWNYAKEGAPFREGRYHYFFKNDGLQNQNVLWRQKEGKPAEVFLDPNTL SPDGTTALDQLSFSRDGRILAYSLSLAGSDWREIHLMDVESKQPLETPLKDVKFSGISWL GNEGFFYSSYDKPDGSELSARTDQHKVYFHRLGTAQEDDRLVFGAIPAQHHRYVGATVTE DDRFLLISAANSTSGNRLYVKDLSQENAPLLTVQGDLDADVSLVDNKGSTLYLLTNRDAP NRRLVTVDAANPGPAHWRDLIPERHRVLTVHSGTAYLFAEYMVDATAPVEQFDYEGKRVR EVALPGLGSVSGFNGKHDDPALYFGFENYAQPPTLYRFEPKSGAISLYRASAAPFKPEDY VSEQRFYQSKDGTRVPLIISYRKGLKLDGSNPTILYGYGGFDVSLTPSFSVSVANWLDLG GVYAVANLRGGGEYGQAWHLAGTQQNKQNVFDDFIAAAEYLKAEGYTRTDRLAIRGGSNG GLLVGAVMTQRPDLMRVALPAVGVLDMLRYHTFTAGAGWAYDYGTSADSEAMFDYLKGYS PLHNVRPGVSYPSTMVTTADHDDRVVPAHSFKFAATLQADNAGPHPQLIRIETNAGHGAG TPVAKLIEQSADIYAFTLYEMGYRELPRQP >2073 bp ATGTCAGGGAAAGCGCGCCTTCACTACCCCGTCACCCGCCAGGGTGAGCAGGTGGATCAC TACTTCGGCCAGGCCGTGGCCGACCCCTATCGCTGGCTGGAGGATGATCGCAGCCCCGAG ACCGAGGCCTGGGTCAAGGCCCAGAATGCCGTGACCCAGGACTACCTGGCACAGATCCCG TATCGCGCTGCCATCAAGGAGAAGCTGGCCGCCTCCTGGAACTACGCCAAGGAGGGGGCG CCGTTTCGCGAGGGGCGCTACCACTACTTCTTCAAGAACGACGGCCTGCAGAACCAGAAC GTGCTGTGGCGCCAGAAGGAGGGCAAACCGGCGGAGGTGTTCCTAGATCCCAATACCCTC AGCCCCGACGGCACCACGGCGCTGGATCAGCTGAGCTTCTCCCGCGATGGCCGCATCCTG GCCTACTCGCTGTCGCTGGCGGGTAGCGACTGGCGCGAGATCCACCTGATGGACGTGGAG AGCAAGCAGCCGCTGGAGACCCCTCTCAAGGACGTGAAATTCAGCGGCATCAGCTGGCTC GGCAACGAGGGCTTCTTCTACTCGAGCTACGACAAGCCCGATGGCAGCGAGCTGTCGGCC AGGACTGATCAGCACAAGGTCTATTTCCACCGGCTCGGCACGGCGCAGGAGGATGACCGG CTGGTGTTCGGCGCCATCCCGGCCCAGCACCACCGCTACGTGGGGGCGACCGTCACCGAA GATGACCGCTTCCTGCTCATCTCGGCGGCGAACTCCACCTCCGGCAACCGCCTCTATGTG AAGGATCTGAGCCAGGAGAACGCGCCGCTGCTGACGGTGCAGGGGGATCTGGACGCGGAC GTGAGCCTGGTGGACAACAAGGGCAGCACCCTATACCTGCTGACCAACCGGGACGCCCCC AACCGCCGGCTGGTGACGGTGGATGCCGCCAACCCGGGGCCGGCCCACTGGCGCGACCTT ATCCCCGAGCGTCACAGGGTGCTGACGGTGCACAGCGGCACGGCCTATCTGTTCGCCGAG TACATGGTGGATGCCACCGCCCCGGTCGAGCAGTTCGACTACGAGGGCAAGCGGGTGCGC GAGGTGGCGCTGCCCGGCCTTGGCAGCGTCAGCGGCTTCAACGGCAAGCACGACGACCCC GCCCTCTACTTCGGCTTCGAGAACTATGCCCAGCCGCCCACTCTCTATCGGTTCGAGCCA AAGAGCGGCGCCATCAGCCTCTATCGCGCCTCGGCGGCGCCGTTCAAGCCGGAGGATTAC GTCTCCGAGCAGCGCTTCTACCAGAGCAAGGACGGCACCCGGGTGCCGCTCATCATCAGC TACCGCAAGGGGCTGAAACTCGATGGCAGCAACCCGACCATCCTCTACGGCTATGGCGGT TTTGACGTGAGCCTTACCCCGAGCTTCAGCGTATCGGTGGCCAACTGGCTGGATCTGGGG GGCGTCTATGCGGTGGCCAACCTGCGTGGGGGCGGCGAGTACGGCCAGGCCTGGCACCTG GCGGGCACCCAGCAGAACAAACAGAACGTGTTCGACGACTTCATCGCGGCGGCCGAGTAC CTCAAGGCCGAGGGCTACACCCGCACCGATCGGCTGGCGATCCGCGGTGGCTCCAACGGC GGTCTGCTGGTGGGGGCCGTGATGACCCAGCGGCCGGATCTGATGCGGGTCGCCCTGCCA GCGGTGGGGGTGCTCGACATGCTGCGCTACCACACCTTCACCGCCGGGGCGGGCTGGGCC TATGACTACGGCACCAGTGCCGACAGCGAGGCGATGTTCGACTACCTGAAGGGCTACTCG CCGCTGCACAACGTCCGACCCGGGGTCAGCTACCCCTCGACTATGGTGACCACGGCGGAT CACGACGATCGGGTGGTACCGGCTCACTCCTTCAAGTTTGCCGCCACCCTGCAGGCCGAC AATGCGGGCCCCCATCCCCAGCTCATCCGCATCGAGACCAATGCCGGGCACGGGGCGGGT ACGCCGGTGGCGAAGCTGATTGAGCAGAGTGCGGACATCTATGCCTTCACCCTGTACGAG ATGGGCTACCGGGAGCTGCCGCGTCAGCCTTGA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Beta Amino Acids and Derivatives Amphetamines and Derivatives Isoquinolines and Derivatives Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Primary Carboxylic Acid Amides Tertiary Amines Carboxylic Acids Enolates Polyamines Organofluorides Monoalkylamines amphetamine or derivative isoquinoline fluorobenzene aryl halide benzene aryl fluoride tertiary carboxylic acid amide primary carboxylic acid amide tertiary amine carboxamide group polyamine carboxylic acid enolate primary amine organohalogen organofluoride primary aliphatic amine amine organonitrogen compound logP 1.35 ALOGPS logS -3.8 ALOGPS Water Solubility 5.20e-02 g/l ALOGPS logP 1.59 ChemAxon IUPAC Name (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide ChemAxon Molecular Weight 355.406 ChemAxon Monoisotopic Weight 355.169605168 ChemAxon SMILES [H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F ChemAxon Molecular Formula C20H22FN3O2 ChemAxon InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1 ChemAxon InChIKey InChIKey=OEVYDSSAPNIURZ-AEFFLSMTSA-N ChemAxon Polar Surface Area (PSA) 89.42 ChemAxon Refractivity 97.15 ChemAxon Polarizability 36.82 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.25 ChemAxon pKa (strongest basic) 8.81 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 39484 PubChem Compound 5494385 PubChem Substance 46507585 ChemSpider 4591835 BindingDB 11558 PDB 008 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Beta Amino Acids and Derivatives Benzenesulfonamides Amphetamines and Derivatives Phenylpropylamines Cumenes Piperazines Diazinanes Tertiary Carboxylic Acid Amides Sulfonyls Sulfonamides Tertiary Amines Polyamines Carboxamidines Enolates Carboxylic Acids Monoalkylamines phenylpropylamine benzenesulfonamide amphetamine or derivative cumene 1,4-diazinane piperazine benzene sulfonyl sulfonamide tertiary carboxylic acid amide sulfonic acid derivative carboxamide group tertiary amine carboxylic acid polyamine enolate carboxylic acid amidine amidine primary aliphatic amine amine organonitrogen compound primary amine logP 2.15 ALOGPS logS -4.8 ALOGPS Water Solubility 8.71e-03 g/l ALOGPS logP 2.77 ChemAxon IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propyl]benzene-1-carboximidamide ChemAxon Traditional IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropylbenzenesulfonamido)propyl]benzenecarboximidamide ChemAxon Molecular Weight 612.826 ChemAxon Monoisotopic Weight 612.345774744 ChemAxon SMILES CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[C@H](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN ChemAxon Molecular Formula C32H48N6O4S ChemAxon InChI InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1 ChemAxon InChIKey InChIKey=WATXEHGLYJKXOF-MUUNZHRXSA-N ChemAxon Polar Surface Area (PSA) 162.68 ChemAxon Refractivity 182.55 ChemAxon Polarizability 67.7 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.56 ChemAxon pKa (strongest basic) 11.51 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936909 PubChem Substance 46507576 BindingDB 23869 PDB UKP BE0000895 Urokinase-type plasminogen activator Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Urokinase-type plasminogen activator Involved in chemotaxis and signal transduction activity Specifically cleave the zymogen plasminogen to form the active enzyme plasmin PLAU 10q24 Secreted protein None 8.48 48526.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9052 GenAtlas PLAU GeneCards PLAU GenBank Gene Database X02419 GenBank Protein Database 1834524 UniProtKB P00749 UniProt Accession UROK_HUMAN EC 3.4.21.73 U-plasminogen activator uPA Urokinase-type plasminogen activator precursor >Urokinase-type plasminogen activator precursor MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQ HCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHN YCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKII GGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLG RSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICL PSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKML CAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR SHTKEENGLAL >1296 bp ATGAGAGCCCTGCTGGCGCGCCTGCTTCTCTGCGTCCTGGTCGTGAGCGACTCCAAAGGC AGCAATGAACTTCATCAAGTTCCATCGAACTGTGACTGTCTAAATGGAGGAACATGTGTG TCCAACAAGTACTTCTCCAACATTCACTGGTGCAACTGCCCAAAGAAATTCGGAGGGCAG CACTGTGAAATAGATAAGTCAAAAACCTGCTATGAGGGGAATGGTCACTTTTACCGAGGA AAGGCCAGCACTGACACCATGGGCCGGCCCTGCCTGCCCTGGAACTCTGCCACTGTCCTT CAGCAAACGTACCATGCCCACAGATCTGATGCTCTTCAGCTGGGCCTGGGGAAACATAAT TACTGCAGGAACCCAGACAACCGGAGGCGACCCTGGTGCTATGTGCAGGTGGGCCTAAAG CCGCTTGTCCAAGAGTGCATGGTGCATGACTGCGCAGATGGAAAAAAGCCCTCCTCTCCT CCAGAAGAATTAAAATTTCAGTGTGGCCAAAAGACTCTGAGGCCCCGCTTTAAGATTATT GGGGGAGAATTCACCACCATCGAGAACCAGCCCTGGTTTGCGGCCATCTACAGGAGGCAC CGGGGGGGCTCTGTCACCTACGTGTGTGGAGGCAGCCTCATGAGCCCTTGCTGGGTGATC AGCGCCACACACTGCTTCATTGATTACCCAAAGAAGGAGGACTACATCGTCTACCTGGGT CGCTCAAGGCTTAACTCCAACACGCAAGGGGAGATGAAGTTTGAGGTGGAAAACCTCATC CTACACAAGGACTACAGCGCTGACACGCTTGCTCACCACAACGACATTGCCTTGCTGAAG ATCCGTTCCAAGGAGGGCAGGTGTGCGCAGCCATCCCGGACTATACAGACCATCTGCCTG CCCTCGATGTATAACGATCCCCAGTTTGGCACAAGCTGTGAGATCACTGGCTTTGGAAAA GAGAATTCTACCGACTATCTCTATCCGGAGCAGCTGAAAATGACTGTTGTGAAGCTGATT TCCCACCGGGAGTGTCAGCAGCCCCACTACTACGGCTCTGAAGTCACCACCAAAATGCTG TGTGCTGCTGACCCACAGTGGAAAACAGATTCCTGCCAGGGAGACTCAGGGGGACCCCTC GTCTGTTCCCTCCAAGGCCGCATGACTTTGACTGGAATTGTGAGCTGGGGCCGTGGATGT GCCCTGAAGGACAAGCCAGGCGTCTACACGAGAGTCTCACACTTCTTACCCTGGATCCGC AGTCACACCAAGGAAGAGAATGGCCTGGCCCTCTGA PF00051 Kringle PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Bicyclic Monoterpenes Aromatic Monoterpenes Triazolopyridines Pyridines and Derivatives Tertiary Carboxylic Acid Amides Pyrrolidines Triazoles Tertiary Amines Polyamines Enolates Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides limonane-,terpinane-,phellandrane monoterpene aromatic monoterpene bicyclic monoterpene monoterpene triazolopyridine pyridine pyrrolidine azole tertiary carboxylic acid amide 1,2,4-triazole carboxamide group tertiary amine carboxylic acid polyamine enolate amine primary aliphatic amine organofluoride organohalogen primary amine alkyl halide alkyl fluoride organonitrogen compound logP 1.2 ALOGPS logS -3.5 ALOGPS Water Solubility 1.52e-01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide ChemAxon Traditional IUPAC Name (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide ChemAxon Molecular Weight 430.5189 ChemAxon Monoisotopic Weight 430.249252471 ChemAxon SMILES [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12 ChemAxon Molecular Formula C22H31FN6O2 ChemAxon InChI InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 ChemAxon InChIKey InChIKey=ZPWDKZWKUOYOHA-UKSSEWCLSA-N ChemAxon Polar Surface Area (PSA) 96.83 ChemAxon Refractivity 125.95 ChemAxon Polarizability 45.57 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.94 ChemAxon pKa (strongest basic) 7.39 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11495704 PubChem Substance 99443606 ChemSpider 24684686 PDB 524 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Bicyclic Monoterpenes Aromatic Monoterpenes Triazolopyridines Pyridines and Derivatives Tertiary Carboxylic Acid Amides Pyrrolidines Triazoles Tertiary Amines Polyamines Enolates Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides limonane-,terpinane-,phellandrane monoterpene aromatic monoterpene bicyclic monoterpene monoterpene triazolopyridine pyridine pyrrolidine azole tertiary carboxylic acid amide 1,2,4-triazole carboxamide group tertiary amine carboxylic acid polyamine enolate amine primary aliphatic amine organofluoride organohalogen primary amine alkyl halide alkyl fluoride organonitrogen compound logP 1.56 ALOGPS logS -3.3 ALOGPS Water Solubility 2.30e-01 g/l ALOGPS logP 1.62 ChemAxon IUPAC Name (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide ChemAxon Traditional IUPAC Name (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide ChemAxon Molecular Weight 448.5094 ChemAxon Monoisotopic Weight 448.239830644 ChemAxon SMILES [H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1 ChemAxon Molecular Formula C22H30F2N6O2 ChemAxon InChI InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1 ChemAxon InChIKey InChIKey=JNAZOMVWUGPITI-LNMJFAINSA-N ChemAxon Polar Surface Area (PSA) 96.83 ChemAxon Refractivity 125.98 ChemAxon Polarizability 46.09 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.91 ChemAxon pKa (strongest basic) 7.39 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11554165 PubChem Substance 99443563 ChemSpider 24685560 PDB 474 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Diarylethers Phenol Ethers Sulfones Sulfoxides Hydroxamic Acids Enolates Polyamines Organofluorides Monoalkylamines Alkyl Fluorides phenol ether benzene sulfone sulfonyl sulfoxide hydroxamic acid carboxamide group ether enolate polyamine organonitrogen compound amine organofluoride organohalogen primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 2.4 ALOGPS logS -4.2 ALOGPS Water Solubility 2.58e-02 g/l ALOGPS logP 1.58 ChemAxon IUPAC Name (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxybenzene)sulfonyl]methyl}propanamide ChemAxon Traditional IUPAC Name (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide ChemAxon Molecular Weight 404.361 ChemAxon Monoisotopic Weight 404.065376905 ChemAxon SMILES N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F ChemAxon Molecular Formula C16H15F3N2O5S ChemAxon InChI InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1 ChemAxon InChIKey InChIKey=MKRPIBSCGZAUCH-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 118.72 ChemAxon Refractivity 88.59 ChemAxon Polarizability 34.11 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.6 ChemAxon pKa (strongest basic) 1.86 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16129579 PubChem Substance 99443717 ChemSpider 17286395 PDB 7MR BE0000058 Matrix metalloproteinase-9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Matrix metalloproteinase-9 Involved in proteolysis and tissue remodeling May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond 20q11.2-q13.1 Cytoplasmic None 5.92 78428.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7176 GenAtlas MMP9 GeneCards MMP9 GenBank Gene Database J05070 GenBank Protein Database 177205 UniProtKB P14780 UniProt Accession MMP9_HUMAN 92 kDa gelatinase 92 kDa type IV collagenase EC 3.4.24.35 Gelatinase B GELB Matrix metalloproteinase-9 precursor MMP-9 >Matrix metalloproteinase-9 precursor MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEM RGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHN ITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYP FDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRS YSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTRDGNADGKPCQFPFIFQGQSYS ACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYST CTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMY PMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSER PTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYW RFSEGRGSRPQGPFLIADKWPALPRKLDSVFEEPLSKKLFFFSGRQVWVYTGASVLGPRR LDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLD THDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED >2124 bp ATGAGCCTCTGGCAGCCCCTGGTCCTGGTGCTCCTGGTGCTGGGCTGCTGCTTTGCTGCC CCCAGACAGCGCCAGTCCACCCTTGTGCTCTTCCCTGGAGACCTGAGAACCAATCTCACC GACAGGCAGCTGGCAGAGGAATACCTGTACCGCTATGGTTACACTCGGGTGGCAGAGATG CGTGGAGAGTCGAAATCTCTGGGGCCTGCGCTGCTGCTTCTCCAGAAGCAACTGTCCCTG CCCGAGACCGGTGAGCTGGATAGCGCCACGCTGAAGGCCATGCGAACCCCACGGTGCGGG GTCCCAGACCTGGGCAGATTCCAAACCTTTGAGGGCGACCTCAAGTGGCACCACCACAAC ATCACCTATTGGATCCAAAACTACTCGGAAGACTTGCCGCGGGCGGTGATTGACGACGCC TTTGCCCGCGCCTTCGCACTGTGGAGCGCGGTGACGCCGCTCACCTTCACTCGCGTGTAC AGCCGGGACGCAGACATCGTCATCCAGTTTGGTGTCGCGGAGCACGGAGACGGGTATCCC TTCGACGGGAAGGACGGGCTCCTGGCACACGCCTTTCCTCCTGGCCCCGGCATTCAGGGA GACGCCCATTTCGACGATGACGAGTTGTGGTCCCTGGGCAAGGGCGTCGTGGTTCCAACT CGGTTTGGAAACGCAGATGGCGCGGCCTGCCACTTCCCCTTCATCTTCGAGGGCCGCTCC TACTCTGCCTGCACCACCGACGGTCGCTCCGACGGCTTGCCCTGGTGCAGTACCACGGCC AACTACGACACCGACGACCGGTTTGGCTTCTGCCCCAGCGAGAGACTCTACACCCGGGAC GGCAATGCTGATGGGAAACCCTGCCAGTTTCCATTCATCTTCCAAGGCCAATCCTACTCC GCCTGCACCACGGACGGTCGCTCCGACGGCTACCGCTGGTGCGCCACCACCGCCAACTAC GACCGGGACAAGCTCTTCGGCTTCTGCCCGACCCGAGCTGACTCGACGGTGATGGGGGGC AACTCGGCGGGGGAGCTGTGCGTCTTCCCCTTCACTTTCCTGGGTAAGGAGTACTCGACC TGTACCAGCGAGGGCCGCGGAGATGGGCGCCTCTGGTGCGCTACCACCTCGAACTTTGAC AGCGACAAGAAGTGGGGCTTCTGCCCGGACCAAGGATACAGTTTGTTCCTCGTGGCGGCG CATGAGTTCGGCCACGCGCTGGGCTTAGATCATTCCTCAGTGCCGGAGGCGCTCATGTAC CCTATGTACCGCTTCACTGAGGGGCCCCCCTTGCATAAGGACGACGTGAATGGCATCCGG CACCTCTATGGTCCTCGCCCTGAACCTGAGCCACGGCCTCCAACCACCACCACACCGCAG CCCACGGCTCCCCCGACGGTCTGCCCCACCGGACCCCCCACTGTCCACCCCTCAGAGCGC CCCACAGCTGGCCCCACAGGTCCCCCCTCAGCTGGCCCCACAGGTCCCCCCACTGCTGGC CCTTCTACGGCCACTACTGTGCCTTTGAGTCCGGTGGACGATGCCTGCAACGTGAACATC TTCGACGCCATCGCGGAGATTGGGAACCAGCTGTATTTGTTCAAGGATGGGAAGTACTGG CGATTCTCTGAGGGCAGGGGGAGCCGGCCGCAGGGCCCCTTCCTTATCGCCGACAAGTGG CCCGCGCTGCCCCGCAAGCTGGACTCGGTCTTTGAGGAGCCGCTCTCCAAGAAGCTTTTC TTCTTCTCTGGGCGCCAGGTGTGGGTGTACACAGGCGCGTCGGTGCTGGGCCCGAGGCGT CTGGACAAGCTGGGCCTGGGAGCCGACGTGGCCCAGGTGACCGGGGCCCTCCGGAGTGGC AGGGGGAAGATGCTGCTGTTCAGCGGGCGGCGCCTCTGGAGGTTCGACGTGAAGGCGCAG ATGGTGGATCCCCGGAGCGCCAGCGAGGTGGACCGGATGTTCCCCGGGGTGCCTTTGGAC ACGCACGACGTCTTCCAGTACCGAGAGAAAGCCTATTTCTGCCAGGACCGCTTCTACTGG CGCGTGAGTTCCCGGAGTGAGTTGAACCAGGTGGACCAAGTGGGCTACGTGACCTATGAC ATCCTGCAGTGCCCTGAGGACTAG PF00040 fn2 PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 PF04886 PT component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Enones Primary Carboxylic Acid Amides Polyamines Enolates Enamines Carboxylic Acids enone primary carboxylic acid amide carboxamide group carboxylic acid enolate polyamine enamine amine organonitrogen compound logP -1.2 ALOGPS logS 0.45 ALOGPS Water Solubility 2.43e+02 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name 2-aminoprop-2-enamide ChemAxon Traditional IUPAC Name 2-aminoprop-2-enamide ChemAxon Molecular Weight 86.0925 ChemAxon Monoisotopic Weight 86.048012824 ChemAxon SMILES NC(=C)C(N)=O ChemAxon Molecular Formula C3H6N2O ChemAxon InChI InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6) ChemAxon InChIKey InChIKey=IUMRWGYGZHKZKF-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.11 ChemAxon Refractivity 22.74 ChemAxon Polarizability 8.13 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.27 ChemAxon pKa (strongest basic) 3.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 3332061 PubChem Substance 46507504 ChemSpider 2579132 PDB PYT "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Fluorobenzenes Morpholines Aryl Fluorides Sulfonyls Sulfonamides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Ethers Enolates Dialkylamines Monoalkylamines Organofluorides Alkyl Fluorides fluorobenzene oxazinane morpholine aryl fluoride benzene aryl halide sulfonamide sulfonic acid derivative sulfonyl carboxamide group secondary carboxylic acid amide polyamine ether secondary amine secondary aliphatic amine enolate carboxylic acid organonitrogen compound organofluoride organohalogen amine primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 0.8 ALOGPS logS -2.9 ALOGPS Water Solubility 5.69e-01 g/l ALOGPS logP 0.062 ChemAxon IUPAC Name (2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide ChemAxon Traditional IUPAC Name (2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide ChemAxon Molecular Weight 482.493 ChemAxon Monoisotopic Weight 482.16108885 ChemAxon SMILES [H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1 ChemAxon Molecular Formula C19H26F4N4O4S ChemAxon InChI InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=BJIKKEHGGYGGIX-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 113.76 ChemAxon Refractivity 107.33 ChemAxon Polarizability 42.97 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.96 ChemAxon pKa (strongest basic) 9.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11840930 PubChem Substance 99443991 ChemSpider 10015435 PDB C28 BE0001646 Cathepsin S Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin S Involved in cysteine-type endopeptidase activity Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N CTSS 1q21 Lysosome None 8.45 37496.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2545 GenAtlas CTSS GeneCards CTSS GenBank Gene Database S93414 GenBank Protein Database 248406 UniProtKB P25774 UniProt Accession CATS_HUMAN Cathepsin S precursor EC 3.4.22.27 >Cathepsin S precursor MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW GHNFGEEGYIRMARNKGNHCGIASFPSYPEI >996 bp ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Fluorobenzenes Pyrrolidones Aryl Fluorides Sulfones Sulfoxides Secondary Carboxylic Acid Amides Lactams Nitriles Dialkylamines Enolates Polyamines Carboxylic Acids Organofluorides Alkyl Fluorides fluorobenzene aryl halide pyrrolidone benzene aryl fluoride pyrrolidine sulfonyl sulfone sulfoxide carboxamide group secondary carboxylic acid amide lactam secondary aliphatic amine secondary amine carboxylic acid enolate carbonitrile nitrile polyamine organonitrogen compound organofluoride organohalogen amine alkyl halide alkyl fluoride logP 1.49 ALOGPS logS -3.4 ALOGPS Water Solubility 2.10e-01 g/l ALOGPS logP 0.17 ChemAxon IUPAC Name (2R)-N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methane}sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide ChemAxon Traditional IUPAC Name (2R)-N-(1-cyanocyclopropyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]methanesulfonyl}-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide ChemAxon Molecular Weight 490.472 ChemAxon Monoisotopic Weight 490.129788722 ChemAxon SMILES [H][C@@](CS(=O)(=O)C[C@]1([H])CCC(=O)N1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CC1)C#N ChemAxon Molecular Formula C20H22F4N4O4S ChemAxon InChI InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1 ChemAxon InChIKey InChIKey=JLPXDVXMMYRTKN-ZOBUZTSGSA-N ChemAxon Polar Surface Area (PSA) 128.16 ChemAxon Refractivity 107.04 ChemAxon Polarizability 42.58 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 6.11 ChemAxon pKa (strongest basic) 2.03 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11840933 PubChem Substance 99444058 ChemSpider 10015438 PDB CRJ BE0001646 Cathepsin S Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin S Involved in cysteine-type endopeptidase activity Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N CTSS 1q21 Lysosome None 8.45 37496.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2545 GenAtlas CTSS GeneCards CTSS GenBank Gene Database S93414 GenBank Protein Database 248406 UniProtKB P25774 UniProt Accession CATS_HUMAN Cathepsin S precursor EC 3.4.22.27 >Cathepsin S precursor MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW GHNFGEEGYIRMARNKGNHCGIASFPSYPEI >996 bp ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Hydroxamic Acids Polyamines Enolates Monoalkylamines hydroxamic acid carboxamide group polyamine enolate primary amine amine primary aliphatic amine organonitrogen compound logP -0.42 ALOGPS logS -0.4 ALOGPS Water Solubility 5.86e+01 g/l ALOGPS logP -0.57 ChemAxon IUPAC Name (2S)-2-amino-N-hydroxy-4-methylpentanamide ChemAxon Traditional IUPAC Name L-leucyl-hydroxylamine ChemAxon Molecular Weight 146.1876 ChemAxon Monoisotopic Weight 146.105527702 ChemAxon SMILES CC(C)C[C@H](N)C(=O)NO ChemAxon Molecular Formula C6H14N2O2 ChemAxon InChI InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ChemAxon InChIKey InChIKey=UJJHPFLWSVFLBE-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 37.76 ChemAxon Polarizability 15.61 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.9 ChemAxon pKa (strongest basic) 7.89 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 3080766 PubChem Substance 46504564 PDB LNO BE0001346 Thermolysin Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease nprS Secreted protein None 6.15 60617.0 Geobacillus stearothermophilus GenBank Gene Database M34237 GenBank Protein Database 143254 UniProtKB P43133 UniProt Accession THER_GEOSE Bacillolysin precursor EC 3.4.24.28 Neutral protease >Bacillolysin precursor MKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSP EELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTAHV KDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEF VVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTS TVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFAS YDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDG DGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPD WEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLIS QGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVAS VKQAFDAVGVK >1656 bp ATGAAAAGGAAAATGAAAATGAAATTAGTACGTTTTGGTCTTGCAGCAGGACTAGCGGCC CAAGTATTTTTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAA CAATTTCAAACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCA GAAGAACTCGTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAAC GCTAAGGATACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATG CGCTTCCAACAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACTGCGCACGTG AAAGATGGCACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGA TCCTTAAAAAGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGAT TTAGTGGCAAATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTT GTTGTTTATGTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTA ACTCCTGAACCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAAT AAATTTAACCAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCA ACTGTCGGAGTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCT ACGTACTACTATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAA TACCGTACGACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGC TATGATGCTCCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAA AATGTTCATAACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCAT TATAGCCAAGGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGT GATGGTCAAACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACG CATGCGGTAACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAAT GAGGCAATATCTGATATTTTTGGAACGTTAGTCGAATTTTACGCTAACAAAAATCCAGAT TGGGAAATTGGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATG TCCGATCCGGCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAA GATAATGGCGGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGC CAAGGCGGTACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAA ATTTTCTATCGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGT GCTGCCGCTGTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCT GTGAAGCAGGCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Hydroxamic Acids Polyamines Enolates Monoalkylamines hydroxamic acid carboxamide group polyamine enolate primary amine amine primary aliphatic amine organonitrogen compound logP -0.85 ALOGPS logS 0.13 ALOGPS Water Solubility 1.79e+02 g/l ALOGPS logP -0.98 ChemAxon IUPAC Name (2R)-2-amino-N-hydroxy-3-methylbutanamide ChemAxon Traditional IUPAC Name hydroxyaminovaline ChemAxon Molecular Weight 132.161 ChemAxon Monoisotopic Weight 132.089877638 ChemAxon SMILES CC(C)[C@@H](N)C(=O)NO ChemAxon Molecular Formula C5H12N2O2 ChemAxon InChI InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 ChemAxon InChIKey InChIKey=USSBBYRBOWZYSB-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 33.08 ChemAxon Polarizability 13.51 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.93 ChemAxon pKa (strongest basic) 7.94 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444599 PubChem Substance 46508565 ChemSpider 274673 PDB HAV BE0000966 Collagenase 3 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Collagenase 3 Involved in protease activity Degrades collagen type I. Does not act on gelatin or casein. Could have a role in tumoral process MMP13 11q22.3 Cytoplasmic None 5.31 53820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7159 GenAtlas MMP13 GeneCards MMP13 GenBank Gene Database X75308 GenBank Protein Database 516386 UniProtKB P45452 UniProt Accession MMP13_HUMAN Collagenase 3 precursor EC 3.4.24.- Matrix metalloproteinase-13 MMP-13 >Collagenase 3 precursor MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENA ASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTY RIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDG PSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALM FPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGET MIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGY DILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLI EEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC >1416 bp ATGCATCCAGGGGTCCTGGCTGCCTTCCTCTTCTTGAGCTGGACTCATTGTCGGGCCCTG CCCCTTCCCAGTGGTGGTGATGAAGATGATTTGTCTGAGGAAGACCTCCAGTTTGCAGAG CGCTACCTGAGATCATACTACCATCCTACAAATCTCGCGGGAATCCTGAAGGAGAATGCA GCAAGCTCCATGACTGAGAGGCTCCGAGAAATGCAGTCTTTCTTCGGCTTAGAGGTGACT GGCAAACTTGACGATAACACCTTAGATGTCATGAAAAAGCCAAGATGCGGGGTTCCTGAT GTGGGTGAATACAATGTTTTCCCTCGAACTCTTAAATGGTCCAAAATGAATTTAACCTAC AGAATTGTGAATTACACCCCTGATATGACTCATTCTGAAGTCGAAAAGGCATTCAAAAAA GCCTTCAAAGTTTGGTCCGATGTAACTCCTCTGAATTTTACCAGACTTCACGATGGCATT GCTGACATCATGATCTCTTTTGGAATTAAGGAGCATGGCGACTTCTACCCATTTGATGGG CCCTCTGGCCTGCTGGCTCATGCTTTTCCTCCTGGGCCAAATTATGGAGGAGATGCCCAT TTTGATGATGATGAAACCTGGACAAGTAGTTCCAAAGGCTACAACTTGTTTCTTGTTGCT GCGCATGAGTTCGGCCACTCCTTAGGTCTTGACCACTCCAAGGACCCTGGAGCACTCATG TTTCCTATCTACACCTACACCGGCAAAAGCCACTTTATGCTTCCTGATGACGATGTACAA GGGATCCAGTCTCTCTATGGTCCAGGAGATGAAGACCCCAACCCTAAACATCCAAAAACG CCAGACAAATGTGACCCTTCCTTATCCCTTGATGCCATTACCAGTCTCCGAGGAGAAACA ATGATCTTTAAAGACAGATTCTTCTGGCGCCTGCATCCTCAGCAGGTTGATGCGGAGCTG TTTTTAACGAAATCATTTTGGCCAGAACTTCCCAACCGTATTGATGCTGCATATGAGCAC CCTTCTCATGACCTCATCTTCATCTTCAGAGGTAGAAAATTTTGGGCTCTTAATGGTTAT GACATTCTGGAAGGTTATCCCAAAAAAATATCTGAACTGGGTCTTCCAAAAGAAGTTAAG AAGATAAGTGCAGCTGTTCACTTTGAGGATACAGGCAAGACTCTCCTGTTCTCAGGAAAC CAGGTCTGGAGATATGATGATACTAACCATATTATGGATAAAGACTATCCGAGACTAATA GAAGAAGACTTCCCAGGAATTGGTGATAAAGTAGATGCTGTCTATGAGAAAAATGGTTAT ATCTATTTTTTCAACGGACCCATACAGTTTGAATACAGCATCTGGAGTAACCGTATTGTT CGCGTCATGCCAGCAAATTCCATTTTGTGGTGTTAA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process BE0001116 Stromelysin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Imidazopyridines Aminopiperidines Pyridines and Derivatives Pyrimidines and Pyrimidine Derivatives Imidazoles Tertiary Amines Secondary Carboxylic Acid Amides Enolates Secondary Amines Carboxylic Acids Polyamines imidazopyridine 4-aminopiperidine pyridine pyrimidine piperidine azole imidazole tertiary amine secondary carboxylic acid amide carboxamide group carboxylic acid polyamine enolate secondary amine amine organonitrogen compound logP 1.83 ALOGPS logS -4.2 ALOGPS Water Solubility 2.06e-02 g/l ALOGPS logP -0.14 ChemAxon IUPAC Name 2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide ChemAxon Traditional IUPAC Name 2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide ChemAxon Molecular Weight 365.4322 ChemAxon Monoisotopic Weight 365.196408393 ChemAxon SMILES CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12 ChemAxon Molecular Formula C19H23N7O ChemAxon InChI InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24) ChemAxon InChIKey InChIKey=AJLILYAPRHIFAS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 87.45 ChemAxon Refractivity 105.64 ChemAxon Polarizability 39.54 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.82 ChemAxon pKa (strongest basic) 7.08 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24801863 PubChem Substance 99444497 ChemSpider 22377451 PDB JNO BE0001097 Mitogen-activated protein kinase 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 10 Involved in MAP kinase activity Responds to activation by environmental stress and pro- inflammatory cytokines by phosphorylating a number of transcription factors, primarily components of AP-1 such as c-Jun and ATF2 and thus regulates AP-1 transcriptional activity. Required for stress-induced neuronal apoptosis and the pathogenesis of glutamate excitotoxicity MAPK10 4q22.1-q23 Cytoplasm None 6.78 52586.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6872 GenAtlas MAPK10 GeneCards MAPK10 GenBank Gene Database U07620 GenBank Protein Database 468151 UniProtKB P53779 UniProt Accession MK10_HUMAN c-Jun N-terminal kinase 3 EC 2.7.11.24 MAP kinase p49 3F12 Stress-activated protein kinase JNK3 >Mitogen-activated protein kinase 10 MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTV LKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNH KNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHL HSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGY KENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN VWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAA VNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR >1395 bp ATGAGCCTCCATTTCTTATACTACTGCAGTGAACCAACATTGGATGTGAAAATTGCCTTT TGTCAGGGATTCGATAAACAAGTGGATGTGTCATATATTGCCAAACATTACAACATGAGC AAAAGCAAAGTTGACAACCAGTTCTACAGTGTGGAAGTGGGAGACTCAACCTTCACAGTT CTCAAGCGCTACCAGAATCTAAAGCCTATTGGCTCTGGGGCTCAGGGCATAGTTTGTGCC GCGTATGATGCTGTCCTTGACAGAAATGTGGCCATTAAGAAGCTCAGCAGACCCTTTCAG AACCAAACACATGCCAAGAGAGCGTACCGGGAGCTGGTCCTCATGAAGTGTGTGAACCAT AAAAACATTATTAGTTTATTAAATGTCTTCACACCCCAGAAAACGCTGGAGGAGTTCCAA GATGTTTACTTAGTAATGGAACTGATGGATGCCAACTTATGTCAAGTGATTCAGATGGAA TTAGACCATGAGCGAATGTCTTACCTGCTGTACCAAATGTTGTGTGGCATTAAGCACCTC CATTCTGCTGGAATTATTCACAGGGATTTAAAACCAAGTAACATTGTAGTCAAGTCTGAT TGCACATTGAAAATCCTGGACTTTGGACTGGCCAGGACAGCAGGCACAAGCTTCATGATG ACTCCATATGTGGTGACACGTTATTACAGAGCCCCTGAGGTCATCCTGGGGATGGGCTAC AAGGAGAACGTGGATATATGGTCTGTGGGATGCATTATGGGAGAAATGGTTCGCCACAAA ATCCTCTTTCCAGGAAGGGACTATATTGACCAGTGGAATAAGGTAATTGAACAACTAGGA ACACCATGTCCAGAATTCATGAAGAAATTGCAACCCACAGTAAGAAACTATGTGGAGAAT CGGCCCAAGTATGCGGGACTCACCTTCCCCAAACTCTTCCCAGATTCCCTCTTCCCAGCG GACTCCGAGCACAATAAACTCAAAGCCAGCCAAGCCAGGGACTTGTTGTCAAAGATGCTA GTGATTGACCCAGCAAAAAGAATATCAGTGGACGACGCCTTACAGCATCCCTACATCAAC GTCTGGTATGACCCAGCCGAAGTGGAGGCGCCTCCACCTCAGATATATGACAAGCAGTTG GATGAAAGAGAACACACAATTGAAGAATGGAAAGAACTTATCTACAAGGAAGTAATGAAT TCAGAAGAAAAGACTAAAAATGGTGTAGTAAAAGGACAGCCTTCTCCTTCAGGTGCAGCA GTGAACAGCAGTGAGAGTCTCCCTCCATCCTCGTCTGTCAATGACATCTCCTCCATGTCC ACCGACCAGACCCTGGCATCTGACACTGACAGCAGCCTGGAAGCCTCGGCAGGACCCCTG GGTTGTTGCAGGTGA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoindolones Isoindoles Pyrrolidinecarboxamides Benzene and Substituted Derivatives N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Organofluorides Alkyl Fluorides Isoindlines isoindolone isoindoline isoindole isoindole or derivative pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative carboxylic acid imide, n-substituted benzene tertiary carboxylic acid amide pyrrolidine carboxylic acid imide carboxamide group tertiary amine carboxylic acid enolate polyamine organonitrogen compound organofluoride organohalogen amine alkyl halide alkyl fluoride logP 1.48 ALOGPS logS -3 ALOGPS Water Solubility 4.00e-01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name 2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindole-1,3-dione ChemAxon Traditional IUPAC Name 2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}isoindole-1,3-dione ChemAxon Molecular Weight 405.3952 ChemAxon Monoisotopic Weight 405.150012585 ChemAxon SMILES [H][C@]1(CC(F)(F)CN1C(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O)C(=O)N1CCCC1 ChemAxon Molecular Formula C20H21F2N3O4 ChemAxon InChI InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1 ChemAxon InChIKey InChIKey=ZSXNPAWXICXNGZ-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 78 ChemAxon Refractivity 98.75 ChemAxon Polarizability 39.67 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 17.5 ChemAxon pKa (strongest basic) -1.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 24691189 PDB X99 BE0002148 Prolyl endopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity function prolyl oligopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoquinolines and Derivatives Sulfanilides Benzyloxycarbonyls Benzylethers Organic Sulfuric Acids and Derivatives Organic Sulfites Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Tertiary Amines Carboxylic Acids Ethers Polyamines Enolates benzyloxycarbonyl isoquinoline sulfanilide benzylether benzene organic sulfite sulfuric acid derivative secondary carboxylic acid amide tertiary amine carboxamide group carbamic acid derivative enolate carboxylic acid ether polyamine amine organonitrogen compound logP 0.06 ALOGPS logS -3.8 ALOGPS Water Solubility 7.08e-02 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid ChemAxon Traditional IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid ChemAxon Molecular Weight 419.452 ChemAxon Monoisotopic Weight 419.115106109 ChemAxon SMILES [H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC ChemAxon Molecular Formula C19H21N3O6S ChemAxon InChI InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1 ChemAxon InChIKey InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 125.04 ChemAxon Refractivity 104.89 ChemAxon Polarizability 42.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327153 PubChem Substance 99445020 ChemSpider 4484395 PDB SK2 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-Acylpiperidines Cyclohexanols Pyrrolidines Tertiary Alcohols Tertiary Carboxylic Acid Amides Tertiary Amines Cyclic Alcohols and Derivatives Nitriles Enolates Polyamines Carboxylic Acids Monoalkylamines n-acyl-piperidine cyclohexanol piperidine tertiary carboxylic acid amide pyrrolidine tertiary alcohol cyclic alcohol tertiary amine carboxamide group carboxylic acid carbonitrile enolate polyamine nitrile amine alcohol organonitrogen compound primary amine primary aliphatic amine logP 0.88 ALOGPS logS -2.1 ALOGPS Water Solubility 2.26e+00 g/l ALOGPS logP -0.08 ChemAxon IUPAC Name (1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile ChemAxon Traditional IUPAC Name (1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile ChemAxon Molecular Weight 315.41 ChemAxon Monoisotopic Weight 315.194677059 ChemAxon SMILES [H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2 ChemAxon Molecular Formula C18H25N3O2 ChemAxon InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1 ChemAxon InChIKey InChIKey=QGJUIPDUBHWZPV-YQBUGCKMSA-N ChemAxon Polar Surface Area (PSA) 90.35 ChemAxon Refractivity 83.99 ChemAxon Polarizability 33.84 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.74 ChemAxon pKa (strongest basic) 7.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11235729 PubChem Substance 99443936 PDB BJM BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl Amines Primary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Monoalkylamines carboxamide group primary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.6 ALOGPS logS -1.2 ALOGPS Water Solubility 1.04e+01 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name (5S)-5-amino-5-carbamoylpentan-1-aminium ChemAxon Traditional IUPAC Name (5S)-5-amino-5-carbamoylpentan-1-aminium ChemAxon Molecular Weight 146.2107 ChemAxon Monoisotopic Weight 146.129337149 ChemAxon SMILES N[C@@H](CCCC[NH3+])C(N)=O ChemAxon Molecular Formula C6H16N3O ChemAxon InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 ChemAxon InChIKey InChIKey=HKXLAGBDJVHRQG-YFKPBYRVSA-O ChemAxon Polar Surface Area (PSA) 96.75 ChemAxon Refractivity 50.92 ChemAxon Polarizability 16.72 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 16.63 ChemAxon pKa (strongest basic) 10.21 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754068 PubChem Substance 46506171 PDB LYN BE0003199 Pituitary adenylate cyclase-activating polypeptide Human unknown Pituitary adenylate cyclase-activating polypeptide Involved in hormone activity Stimulates adenylate cyclase in pituitary cells ADCYAP1 18p11 Secreted protein None 10.24 18836.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:241 GenAtlas ADCYAP1 GenBank Gene Database S83513 UniProtKB P18509 UniProt Accession PACA_HUMAN PACAP Pituitary adenylate cyclase-activating polypeptide precursor >Pituitary adenylate cyclase-activating polypeptide MTMCSGARLALLVYGIIMHSSVYSSPAAAGLRFPGIRPEEEAYGEDGNPLPDFDGSEPPG AGSPASAPRAAAAWYRPAGRRDVAHGILNEAYRKVLDQLSAGKHLQSLVARGVGGSLGGG AGDDAEPLSKRHSDGIFTDSYSRYRKQMAVKKYLAAVLGKRYKQRVKNKGRRIAYL >531 bp ATGACCATGTGTAGCGGAGCGAGGCTGGCCCTGCTGGTCTATGGGATAATCATGCACAGC AGCGTCTACAGCTCACCTGCCGCCGCCGGACTCCGGTTCCCCGGGATCAGGCCAGAGGAA GAGGCGTACGGCGAGGACGGAAACCCGCTGCCAGACTTCGGTGGCTCGGAGCCGCCGGGC GCAGGGAGCCCCGCCTCCGCGCCGCGCGCCGCCGCCGCCTGGTACCGCCCGGCCGGGAGA AGAGATGTCGCCCACGGGATCCTTAACGAGGCCTACCGCAAAGTGCTGGACCAGCTGTCC GCCGGGAAGCACCTGCAGTCGCTCGTGGCCCGGGGCGTGGGTGGGAGCCTCGGCGGCGGC GCGGGGGACGACGCGGAGCCGCTCTCCAAGCGCCACTCGGACGGGATCTTCACGGACAGC TACAGCCGCTACCGGAAACAAATGGCTGTCAAGAAGTACTTGGCGGCCGTCCTAGGGAAG AGGTATAAACAAAGGGTTAAAAACAAAGGACGCCGAATAGCTTATTTGTAG PF00123 Hormone_2 component extracellular region function receptor binding function hormone activity function signal transducer activity "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenols and Derivatives Sulfones Sulfoxides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Dialkylamines Enols Enolates Organofluorides Monoalkylamines Alkyl Fluorides phenol derivative benzene sulfonyl sulfone secondary carboxylic acid amide sulfoxide carboxamide group enolate secondary aliphatic amine enol polyamine secondary amine carboxylic acid organonitrogen compound amine organofluoride organohalogen primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 2.32 ALOGPS logS -3.7 ALOGPS Water Solubility 9.44e-02 g/l ALOGPS logP 1.16 ChemAxon IUPAC Name (2R)-N-[1-(aminomethyl)cyclopropyl]-3-(phenylmethane)sulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide ChemAxon Traditional IUPAC Name (2R)-N-[1-(aminomethyl)cyclopropyl]-3-phenylmethanesulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide ChemAxon Molecular Weight 485.52 ChemAxon Monoisotopic Weight 485.15961164 ChemAxon SMILES [H][C@@](CS(=O)(=O)CC1=CC=CC=C1)(N[C@@]([H])(C1=CC=C(O)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1 ChemAxon Molecular Formula C22H26F3N3O4S ChemAxon InChI InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1 ChemAxon InChIKey InChIKey=DWWVPKCSDHDILN-OALUTQOASA-N ChemAxon Polar Surface Area (PSA) 121.52 ChemAxon Refractivity 116.6 ChemAxon Polarizability 45.69 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.56 ChemAxon pKa (strongest basic) 8.73 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11840934 PubChem Substance 99444060 ChemSpider 10015439 PDB CRV BE0001646 Cathepsin S Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin S Involved in cysteine-type endopeptidase activity Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N CTSS 1q21 Lysosome None 8.45 37496.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2545 GenAtlas CTSS GeneCards CTSS GenBank Gene Database S93414 GenBank Protein Database 248406 UniProtKB P25774 UniProt Accession CATS_HUMAN Cathepsin S precursor EC 3.4.22.27 >Cathepsin S precursor MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW GHNFGEEGYIRMARNKGNHCGIASFPSYPEI >996 bp ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenols and Derivatives Thiazolidines Secondary Carboxylic Acid Amides Polyols Hemiaminals Thioethers Aminals Polyamines Enols Enolates Dialkylamines Carboxylic Acids Monoalkylamines Aldehydes phenol derivative benzene thiazolidine polyol carboxamide group secondary carboxylic acid amide hemiaminal aminal secondary aliphatic amine enol thioether enolate carboxylic acid polyamine secondary amine organonitrogen compound amine primary amine primary aliphatic amine aldehyde logP -0.05 ALOGPS logS -2.9 ALOGPS Water Solubility 4.45e-01 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Traditional IUPAC Name (2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Molecular Weight 367.42 ChemAxon Monoisotopic Weight 367.120191487 ChemAxon SMILES CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)C1=CC=C(O)C=C1)C=O ChemAxon Molecular Formula C16H21N3O5S ChemAxon InChI InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14-/m0/s1 ChemAxon InChIKey InChIKey=SMLJDSWXGVMNTH-MNXVOIDGSA-N ChemAxon Polar Surface Area (PSA) 141.75 ChemAxon Refractivity 91.66 ChemAxon Polarizability 36.6 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.86 ChemAxon pKa (strongest basic) 7.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936747 PubChem Substance 46505457 PDB AXL BE0001358 Beta-lactamase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpropylamines Pyrrolidinecarboxamides Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Carboxamidines phenylpropylamine pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine carboxamide group tertiary amine secondary carboxylic acid amide amidine enolate polyamine carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 1.72 ALOGPS logS -3.9 ALOGPS Water Solubility 4.62e-02 g/l ALOGPS logP 1.85 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 378.4674 ChemAxon Monoisotopic Weight 378.205576096 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC1=CC=CC=C1)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C22H26N4O2 ChemAxon InChI InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1 ChemAxon InChIKey InChIKey=RNZKCCPFUWHBFY-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 99.28 ChemAxon Refractivity 119.96 ChemAxon Polarizability 41.3 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.24 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 25113615 PubChem Substance 99443413 PDB 27U BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpyrrolines Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Pyrroles Tertiary Amines Enolates Polyamines Carboxylic Acids Monoalkylamines Organofluorides fluorobenzene aryl halide aryl fluoride benzene tertiary carboxylic acid amide pyrrole pyrroline carboxamide group tertiary amine enolate polyamine carboxylic acid amine organohalogen primary aliphatic amine organofluoride primary amine organonitrogen compound logP 3.04 ALOGPS logS -4.6 ALOGPS Water Solubility 8.84e-03 g/l ALOGPS logP 3.43 ChemAxon IUPAC Name (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone ChemAxon Molecular Weight 354.3931 ChemAxon Monoisotopic Weight 354.154369682 ChemAxon SMILES [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F ChemAxon Molecular Formula C21H20F2N2O ChemAxon InChI InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1 ChemAxon InChIKey InChIKey=VCOUEHUEFUDZIS-PMACEKPBSA-N ChemAxon Polar Surface Area (PSA) 46.33 ChemAxon Refractivity 96.75 ChemAxon Polarizability 36.48 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.49 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6102824 PubChem Substance 99444715 ChemSpider 4810325 PDB N4T BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Piperidinecarboxylic Acids Secondary Carboxylic Acid Amides Polyamines Enolates Dialkylamines Carboxylic Acids piperidinecarboxylic acid piperidine carboxamide group secondary carboxylic acid amide carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP 1.06 ALOGPS logS -1.4 ALOGPS Water Solubility 7.41e+00 g/l ALOGPS logP 0.82 ChemAxon IUPAC Name (2S)-N-tert-butylpiperidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-tert-butylpiperidine-2-carboxamide ChemAxon Molecular Weight 184.2786 ChemAxon Monoisotopic Weight 184.157563272 ChemAxon SMILES [H][C@]1(CCCCN1)C(=O)NC(C)(C)C ChemAxon Molecular Formula C10H20N2O ChemAxon InChI InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1 ChemAxon InChIKey InChIKey=BZRGONFHSWNSQA-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 41.13 ChemAxon Refractivity 53.19 ChemAxon Polarizability 21.62 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.86 ChemAxon pKa (strongest basic) 8.88 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289197 PubChem Substance 99444892 ChemSpider 4451209 PDB PPL BE0001732 Gag-Pol polyprotein HIV-2 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 8.67 164647.0 HIV-2 GenBank Gene Database X05291 UniProtKB P04584 UniProt Accession POL_HV2RO Pr160Gag-Pol >Gag-Pol polyprotein MGARNSVLRGKKADELERIRLRPGGKKKYRLKHIVWAANKLDRFGLAESLLESKEGCQKI LTVLDPMVPTGSENLKSLFNTVCVIWCIHAEEKVKDTEGAKQIVRRHLVAETGTAEKMPS TSRPTAPSSEKGGNYPVQHVGGNYTHIPLSPRTLNAWVKLVEEKKFGAEVVPGFQALSEG CTPYDINQMLNCVGDHQAAMQIIREIINEEAAEWDVQHPIPGPLPAGQLREPRGSDIAGT TSTVEEQIQWMFRPQNPVPVGNIYRRWIQIGLQKCVRMYNPTNILDIKQGPKEPFQSYVD RFYKSLRAEQTDPAVKNWMTQTLLVQNANPDCKLVLKGLGMNPTLEEMLTACQGVGGPGQ KARLMAEALKEVIGPAPIPFAAAQQRKAFKCWNCGKEGHSARQCRAPRRQGCWKCGKPGH IMTNCPDRQAGFLRTGPLGKEAPQLPRGPSSAGADTNSTPSGSSSGSTGEIYAAREKTER AERETIQGSDRGLTAPRAGGDTIQGATNRGLAAPQFSLWKRPVVTAYIEGQPVEVLLDTG ADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGR NILTALGMSLNLPVAKVEPIKIMLKPGKDGPKLRQWPLTKEKIEALKEICEKMEKEGQLE EAPPTNPYNTPTFAIKKKDKNKWRMLIDFRELNKVTQDFTEIQLGIPHPAGLAKKRRITV LDVGDAYFSIPLHEDFRPYTAFTLPSVNNAEPGKRYIYKVLPQGWKGSPAIFQHTMRQVL EPFRKANKDVIIIQYMDDILIASDRTDLEHDRVVLQLKELLNGLGFSTPDEKFQKDPPYH WMGYELWPTKWKLQKIQLPQKEIWTVNDIQKLVGVLNWAAQLYPGIKTKHLCRLIRGKMT LTEEVQWTELAEAELEENRIILSQEQEGHYYQEEKELEATVQKDQENQWTYKIHQEEKIL KVGKYAKVKNTHTNGIRLLAQVVQKIGKEALVIWGRIPKFHLPVEREIWEQWWDNYWQVT WIPDWDFVSTPPLVRLAFNLVGDPIPGAETFYTDGSCNRQSKEGKAGYVTDRGKDKVKKL EQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGISASQPTESESKIVNQIIEEMIKKE AIYVAWVPAHKGIGGNQEVDHLVSQGIRQVLFLEKIEPAQEEHEKYHSNVKELSHKFGIP NLVARQIVNSCAQCQQKGEAIHGQVNAELGTWQMDCTHLEGKIIIVAVHVASGFIEAEVI PQESGRQTALFLLKLASRWPITHLHTDNGANFTSQEVKMVAWWIGIEQSFGVPYNPQSQG VVEAMNHHLKNQISRIREQANTIETIVLMAIHCMNFKRRGGIGDMTPSERLINMITTEQE IQFLQAKNSKLKDFRVYFREGRDQLWKGPGELLWKGEGAVLVKVGTDIKIIPRRKAKIIR DYGGRQEMDSGSHLEGAREDGEMA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity process DNA integration process macromolecule metabolism process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Guanidines Amidines Polyamines Carboxylic Acids Enolates Monoalkylamines carboxamide group guanidine primary carboxylic acid amide amidine polyamine carboxylic acid enolate amine primary aliphatic amine primary amine organonitrogen compound logP -0.32 ALOGPS logS -0.94 ALOGPS Water Solubility 2.41e+01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name [amino({[(4S)-4-amino-4-carbamoylbutyl]amino})methylidene]azanium ChemAxon Traditional IUPAC Name arginineamide ChemAxon Molecular Weight 174.2241 ChemAxon Monoisotopic Weight 174.135485159 ChemAxon SMILES N[C@@H](CCCNC(N)=[NH2+])C(N)=O ChemAxon Molecular Formula C6H16N5O ChemAxon InChI InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 ChemAxon InChIKey InChIKey=ULEBESPCVWBNIF-BYPYZUCNSA-O ChemAxon Polar Surface Area (PSA) 132.75 ChemAxon Refractivity 56.55 ChemAxon Polarizability 18.75 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 16.31 ChemAxon pKa (strongest basic) 12.4 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445032 PubChem Substance 46505098 ChemSpider 2146 PDB AAR BE0004502 Potassium voltage-gated channel subfamily A member 4 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Potassium voltage-gated channel subfamily A member 4 KCNA4 Human UniProtKB P22459 UniProt Accession KCNA4_HUMAN "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Alkylthiols Monoalkylamines carboxamide group primary carboxylic acid amide carboxylic acid polyamine enolate alkylthiol amine primary amine primary aliphatic amine organonitrogen compound logP -0.77 ALOGPS logS -0.81 ALOGPS Water Solubility 1.87e+01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (2S)-2-amino-3-sulfanylpropanamide ChemAxon Traditional IUPAC Name (2S)-2-amino-3-sulfanylpropanamide ChemAxon Molecular Weight 120.173 ChemAxon Monoisotopic Weight 120.035733578 ChemAxon SMILES N[C@H](CS)C(N)=O ChemAxon Molecular Formula C3H8N2OS ChemAxon InChI InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m1/s1 ChemAxon InChIKey InChIKey=YEDNBEGNKOANMB-UWTATZPHSA-N ChemAxon Polar Surface Area (PSA) 69.11 ChemAxon Refractivity 30.05 ChemAxon Polarizability 11.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.98 ChemAxon pKa (strongest basic) 8.08 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11715171 PubChem Substance 46508809 PDB CY3 "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Monoalkylamines carboxamide group primary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS 0.87 ALOGPS Water Solubility 5.44e+02 g/l ALOGPS logP -2 ChemAxon IUPAC Name 2-aminoacetamide ChemAxon Traditional IUPAC Name glycinamid ChemAxon Molecular Weight 74.0818 ChemAxon Monoisotopic Weight 74.048012824 ChemAxon SMILES NCC(N)=O ChemAxon Molecular Formula C2H6N2O ChemAxon InChI InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5) ChemAxon InChIKey InChIKey=BEBCJVAWIBVWNZ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.11 ChemAxon Refractivity 17.83 ChemAxon Polarizability 7.05 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.37 ChemAxon pKa (strongest basic) 8.15 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 42843 PubChem Compound 69020 PubChem Substance 46506909 PDB GM1 BE0001182 Neutrophil collagenase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Neutrophil collagenase Involved in protease activity and collagen degradation Can degrade fibrillar type I, II, and III collagens MMP8 11q22.3 Cytoplasmic granule. Note=Stored in intracellular granules None 6.86 53413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7175 GenAtlas MMP8 GeneCards MMP8 GenBank Gene Database J05556 GenBank Protein Database 180618 UniProtKB P22894 UniProt Accession MMP8_HUMAN EC 3.4.24.34 Matrix metalloproteinase-8 MMP-8 Neutrophil collagenase precursor PMNL collagenase PMNL-CL >Neutrophil collagenase precursor MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIV EKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNY TPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGIL AHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYA FRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKD RYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQG YPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGI ESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG >1404 bp ATGTTCTCCCTGAAGACGCTTCCATTTCTGCTCTTACTCCATGTGCAGATTTCCAAGGCC TTTCCTGTATCTTCTAAAGAGAAAAATACAAAAACTGTTCAGGACTACCTGGAAAAGTTC TACCAATTACCAAGCAACCAGTATCAGTCTACAAGGAAGAATGGCACTAATGTGATCGTT GAAAAGCTTAAAGAAATGCAGCGATTTTTTGGGTTGAATGTGACGGGGAAGCCAAATGAG GAAACTCTGGACATGATGAAAAAGCCTCGCTGTGGAGTGCCTGACAGTGGTGGTTTTATG TTAACCCCAGGAAACCCCAAGTGGGAACGCACTAACTTGACCTACAGGATTCGAAACTAT ACCCCACAGCTGTCAGAGGCTGAGGTAGAAAGAGCTATCAAGGATGCCTTTGAACTCTGG AGTGTTGCATCACCTCTCATCTTCACCAGGATCTCACAGGGAGAGGCAGATATCAACATT GCTTTTTACCAAAGAGATCACGGTGACAATTCTCCATTTGATGGACCCAATGGAATCCTT GCTCATGCCTTTCAGCCAGGCCAAGGTATTGGAGGAGATGCTCATTTTGATGCCGAAGAA ACATGGACCAACACCTCCGCAAATTACAACTTGTTTCTTGTTGCTGCTCATGAATTTGGC CATTCTTTGGGGCTCGCTCACTCCTCTGACCCTGGTGCCTTGATGTATCCCAACTATGCT TTCAGGGAAACCAGCAACTACTCACTCCCTCAAGATGACATCGATGGCATTCAGGCCATC TATGGACTTTCAAGCAACCCTATCCAACCTACTGGACCAAGCACACCCAAACCCTGTGAC CCCAGTTTGACATTTGATGCTATCACCACACTCCGTGGAGAAATACTTTTCTTTAAAGAC AGGTACTTCTGGAGAAGGCATCCTCAGCTACAAAGAGTCGAAATGAATTTTATTTCTCTA TTCTGGCCATCCCTTCCAACTGGTATACAGGCTGCTTATGAAGATTTTGACAGAGACCTC ATTTTCCTATTTAAAGGCAACCAATACTGGGCTCTGAGTGGCTATGATATTCTGCAAGGT TATCCCAAGGATATATCAAACTATGGCTTCCCCAGCAGCGTCCAAGCAATTGACGCAGCT GTTTTCTACAGAAGTAAAACATACTTCTTTGTAAATGACCAATTCTGGAGATATGATAAC CAAAGACAATTCATGGAGCCAGGTTATCCCAAAAGCATATCAGGTGCCTTTCCAGGAATA GAGAGTAAAGTTGATGCAGTTTTCCAGCAAGAACATTTCTTCCATGTCTTCAGTGGACCA AGATATTACGCATTTGATCTTATTGCTCAGAGAGTTACCAGAGTTGCAAGAGGCAATAAA TGGCTTAACTGTAGATATGGCTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Monoalkylamines carboxamide group primary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.5 ALOGPS logS -0.26 ALOGPS Water Solubility 7.97e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (4S)-4-amino-4-carbamoylbutanoic acid ChemAxon Traditional IUPAC Name (4S)-4-amino-4-carbamoylbutanoic acid ChemAxon Molecular Weight 146.1445 ChemAxon Monoisotopic Weight 146.069142196 ChemAxon SMILES N[C@@H](CCC(O)=O)C(N)=O ChemAxon Molecular Formula C5H10N2O3 ChemAxon InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1 ChemAxon InChIKey InChIKey=AEFLONBTGZFSGQ-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 106.41 ChemAxon Refractivity 33.11 ChemAxon Polarizability 13.85 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.06 ChemAxon pKa (strongest basic) 8.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445883 PubChem Substance 46506385 PDB GMA BE0002030 ATP synthase subunit b Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown ATP synthase subunit b Energy production and conversion ATP + H(2)O + H(+)(In) = ADP + phosphate + H(+)(Out) atpF Cell inner membrane; single-pass membrane protein 11-31 6.04 17264.0 Escherichia coli (strain K12) GenBank Gene Database J01594 UniProtKB P0ABA0 UniProt Accession ATPF_ECOLI EC 3.6.3.14 >ATP synthase B chain MNLNATILGQAIAFVLFVLFCMKYVWPPLMAAIEKRQKEIADGLASAERAHKDLDLAKAS ATDQLKKAKAEAQVIIEQANKRRSQILDEAKAEAEQERTKIVAQAQAEIEAERKRAREEL RKQVAILAVAGAEKIIERSVDEAANSDIVDKLVAEL PF00430 ATP-synt_B component cell component intrinsic to membrane component integral to membrane component membrane component proton-transporting two-sector ATPase complex function hydrolase activity, acting on acid anhydrides, catalyzing transmembrane movement of substances function ion transporter activity function hydrogen-transporting ATPase activity, rotational mechanism function hydrogen-transporting ATP synthase activity, rotational mechanism function hydrolase activity, acting on acid anhydrides function catalytic activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function hydrolase activity function transporter activity process ATP synthesis coupled proton transport process group transfer coenzyme metabolism process physiological process process nucleoside phosphate metabolism process ATP biosynthesis process metabolism process cellular metabolism process cofactor metabolism process coenzyme metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine polyamine enolate carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 0.65 ALOGPS logS -3.2 ALOGPS Water Solubility 1.91e-01 g/l ALOGPS logP 0.72 ChemAxon IUPAC Name (2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 316.3981 ChemAxon Monoisotopic Weight 316.189926032 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C17H24N4O2 ChemAxon InChI InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1 ChemAxon InChIKey InChIKey=RYAZZWWVNUWKNB-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 99.28 ChemAxon Refractivity 99.86 ChemAxon Polarizability 35.14 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.27 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25113616 PubChem Substance 99443400 PDB 24U BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine polyamine enolate carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 1.42 ALOGPS logS -3.3 ALOGPS Water Solubility 1.63e-01 g/l ALOGPS logP 1.45 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 344.4512 ChemAxon Monoisotopic Weight 344.22122616 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C19H28N4O2 ChemAxon InChI InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1 ChemAxon InChIKey InChIKey=AEKJCSNKYXWOAQ-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 99.28 ChemAxon Refractivity 109.01 ChemAxon Polarizability 39.26 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.36 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25113617 PubChem Substance 99443407 PDB 26U BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine polyamine enolate carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 2.28 ALOGPS logS -3.8 ALOGPS Water Solubility 6.65e-02 g/l ALOGPS logP 1.88 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 370.4885 ChemAxon Monoisotopic Weight 370.236876224 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C21H30N4O2 ChemAxon InChI InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1 ChemAxon InChIKey InChIKey=BNCHHUFGEOJCNH-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 99.28 ChemAxon Refractivity 116.41 ChemAxon Polarizability 42.23 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.35 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24963037 PubChem Substance 99443566 PDB 49U BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine polyamine enolate carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 2.87 ALOGPS logS -4.1 ALOGPS Water Solubility 3.10e-02 g/l ALOGPS logP 2.32 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 384.5151 ChemAxon Monoisotopic Weight 384.252526288 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C22H32N4O2 ChemAxon InChI InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1 ChemAxon InChIKey InChIKey=DOTBZTLJSXFKCP-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 99.28 ChemAxon Refractivity 121.01 ChemAxon Polarizability 44.29 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.3 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 25134248 PubChem Substance 99443602 PDB 50U BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Ethers Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine ether enolate polyamine carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 1.02 ALOGPS logS -3.3 ALOGPS Water Solubility 1.80e-01 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 372.4613 ChemAxon Monoisotopic Weight 372.216140782 ChemAxon SMILES [H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C20H28N4O3 ChemAxon InChI InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1 ChemAxon InChIKey InChIKey=ZWXWAYUCJVQHOR-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 108.51 ChemAxon Refractivity 113.5 ChemAxon Polarizability 41.47 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.21 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24963035 PubChem Substance 99443559 PDB 45U BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Ethers Carboxylic Acids Carboxamidines Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide amidine ether enolate polyamine carboxylic acid amidine carboxylic acid amine organonitrogen compound logP 1.24 ALOGPS logS -3.5 ALOGPS Water Solubility 1.14e-01 g/l ALOGPS logP 1.2 ChemAxon IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 386.4879 ChemAxon Monoisotopic Weight 386.231790846 ChemAxon SMILES [H][C@]1(CCCN1C(=O)COC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N ChemAxon Molecular Formula C21H30N4O3 ChemAxon InChI InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1 ChemAxon InChIKey InChIKey=IWPMQJKXKKKSEY-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 108.51 ChemAxon Refractivity 118.1 ChemAxon Polarizability 43.05 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.17 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24963036 PubChem Substance 99443562 PDB 46U BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Boronic Acids Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Dialkylamines Enolates Organoboron Compounds pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative boronic acid pyrrolidine tertiary carboxylic acid amide tertiary amine boronic acid derivative carboxamide group polyamine secondary amine secondary aliphatic amine enolate carboxylic acid amine organic metalloid moeity organonitrogen compound organoboron compound logP -0.52 ALOGPS logS -0.85 ALOGPS Water Solubility 3.02e+01 g/l ALOGPS logP -0.062 ChemAxon IUPAC Name [(2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]boronic acid ChemAxon Traditional IUPAC Name (2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-ylboronic acid ChemAxon Molecular Weight 212.054 ChemAxon Monoisotopic Weight 212.133222886 ChemAxon SMILES [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O ChemAxon Molecular Formula C9H17BN2O3 ChemAxon InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1 ChemAxon InChIKey InChIKey=XSBZZZGVAIXJLD-YUMQZZPRSA-N ChemAxon Polar Surface Area (PSA) 72.8 ChemAxon Refractivity 50.91 ChemAxon Polarizability 22.55 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 9.82 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10198228 PubChem Substance 99443953 ChemSpider 8373728 PDB BPR BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Chlorobenzenes Aryl Chlorides Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Enolates Polyamines Carboxylic Acids Organochlorides pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide chlorobenzene aryl chloride aryl halide benzene pyrrolidine tertiary carboxylic acid amide secondary carboxylic acid amide carboxamide group tertiary amine enolate carboxylic acid polyamine organohalogen organochloride amine organonitrogen compound logP 2.9 ALOGPS logS -4.2 ALOGPS Water Solubility 2.08e-02 g/l ALOGPS logP 3.13 ChemAxon IUPAC Name (2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide ChemAxon Molecular Weight 336.856 ChemAxon Monoisotopic Weight 336.160455761 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC(Cl)=CC=C1 ChemAxon Molecular Formula C18H25ClN2O2 ChemAxon InChI InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1 ChemAxon InChIKey InChIKey=PQUULPKGCNPPBX-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 92.14 ChemAxon Polarizability 36.47 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.72 ChemAxon pKa (strongest basic) -0.086 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42615253 PubChem Substance 99443339 PDB 16U BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Diazinanes Benzene and Substituted Derivatives Piperazines Piperidines Tertiary Carboxylic Acid Amides Sulfonyls Sulfonamides Secondary Carboxylic Acid Amides Guanidines Tertiary Amines Amidoximes Enolates Carboxylic Acids Polyamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative piperazine piperidine 1,4-diazinane benzene pyrrolidine sulfonyl sulfonamide tertiary carboxylic acid amide sulfonic acid derivative amidoxime group carboxamide group secondary carboxylic acid amide guanidine tertiary amine polyamine enolate carboxylic acid amidine organonitrogen compound amine logP -0.02 ALOGPS logS -2.7 ALOGPS Water Solubility 1.06e+00 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-(phenylmethane)sulfonyl-octahydropyrrolo[1,2-a]piperazine-6-carboxamide ChemAxon Traditional IUPAC Name (6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-phenylmethanesulfonyl-hexahydropyrrolo[1,2-a]piperazine-6-carboxamide ChemAxon Molecular Weight 492.592 ChemAxon Monoisotopic Weight 492.215488854 ChemAxon SMILES O\N=C(/N)N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC1=CC=CC=C1 ChemAxon Molecular Formula C22H32N6O5S ChemAxon InChI InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1 ChemAxon InChIKey InChIKey=DHTSUHWLPAEEQB-OALUTQOASA-N ChemAxon Polar Surface Area (PSA) 148.64 ChemAxon Refractivity 125.65 ChemAxon Polarizability 50.4 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.15 ChemAxon pKa (strongest basic) 7.29 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5326608 PubChem Substance 46504445 ChemSpider 20120241 PDB BLI BE0000048 Prothrombin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process hemostasis process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Diazinanes Piperazines Pyrimidines and Pyrimidine Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Dialkylamines Organofluorides Alkyl Fluorides pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative pyrimidine piperazine 1,4-diazinane tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary amine enolate secondary aliphatic amine carboxylic acid polyamine amine organofluoride organohalogen organonitrogen compound alkyl halide alkyl fluoride logP 0.17 ALOGPS logS -2.4 ALOGPS Water Solubility 1.33e+00 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name 2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine ChemAxon Traditional IUPAC Name 2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine ChemAxon Molecular Weight 366.4089 ChemAxon Monoisotopic Weight 366.19796583 ChemAxon SMILES [H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1 ChemAxon Molecular Formula C17H24F2N6O ChemAxon InChI InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1 ChemAxon InChIKey InChIKey=QWEWGXUTRTXFRF-KBPBESRZSA-N ChemAxon Polar Surface Area (PSA) 64.6 ChemAxon Refractivity 93.03 ChemAxon Polarizability 36.61 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.38 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11516136 PubChem Substance 99444853 ChemSpider 9690926 PDB PF2 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Nitramines Secondary Carboxylic Acid Amides Guanidines Primary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Dialkylamines Amidines Monoalkylamines pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative nitramine pyrrolidine primary carboxylic acid amide nitro compound guanidine secondary carboxylic acid amide carboxamide group amidine secondary aliphatic amine carboxylic acid secondary amine enolate polyamine amine primary aliphatic amine primary amine organonitrogen compound logP -2 ALOGPS logS -3 ALOGPS Water Solubility 2.97e-01 g/l ALOGPS logP -3.5 ChemAxon IUPAC Name (2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)pentanamido]pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)pentanamido]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 330.3436 ChemAxon Monoisotopic Weight 330.176401232 ChemAxon SMILES N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O ChemAxon Molecular Formula C11H22N8O4 ChemAxon InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1 ChemAxon InChIKey InChIKey=IUFRDGFKAVLPFZ-CSMHCCOUSA-N ChemAxon Polar Surface Area (PSA) 203.97 ChemAxon Refractivity 90.57 ChemAxon Polarizability 32.54 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 10.06 ChemAxon pKa (strongest basic) 8.96 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 656912 PubChem Substance 46507698 ChemSpider 3821230 BindingDB 21961 PDB DP9 BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Quinoxalines Pyrrolidinecarboxamides Benzene and Substituted Derivatives Pyrazines Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Enolates quinoxaline pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene pyrazine tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group carboxylic acid enolate polyamine amine organonitrogen compound logP 2.31 ALOGPS logS -3.8 ALOGPS Water Solubility 6.60e-02 g/l ALOGPS logP 2.25 ChemAxon IUPAC Name 1-{3-oxo-3-[(2S)-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one ChemAxon Traditional IUPAC Name 1-{3-oxo-3-[(2S)-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2-one ChemAxon Molecular Weight 444.5255 ChemAxon Monoisotopic Weight 444.216140782 ChemAxon SMILES [H][C@]1(CCCN1C(=O)CCN1C(=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C(=O)N1CCCC1 ChemAxon Molecular Formula C26H28N4O3 ChemAxon InChI InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1 ChemAxon InChIKey InChIKey=KWCKZIJGKMCYCI-QFIPXVFZSA-N ChemAxon Polar Surface Area (PSA) 73.29 ChemAxon Refractivity 127.26 ChemAxon Polarizability 48.36 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 24691613 PDB X98 BE0002148 Prolyl endopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity function prolyl oligopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Monoalkylamines carboxamide group secondary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 0.04 ALOGPS logS -0.29 ALOGPS Water Solubility 7.33e+01 g/l ALOGPS logP 0.1 ChemAxon IUPAC Name (2S)-2-amino-N,3,3-trimethylbutanamide ChemAxon Traditional IUPAC Name (2S)-2-amino-N,3,3-trimethylbutanamide ChemAxon Molecular Weight 144.2147 ChemAxon Monoisotopic Weight 144.126263144 ChemAxon SMILES CNC(=O)[C@@H](N)C(C)(C)C ChemAxon Molecular Formula C7H16N2O ChemAxon InChI InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1 ChemAxon InChIKey InChIKey=BPKJNEIOHOEWLO-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 55.12 ChemAxon Refractivity 40.61 ChemAxon Polarizability 16.49 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.28 ChemAxon pKa (strongest basic) 8.24 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445856 PubChem Substance 46505920 ChemSpider 2736708 PDB BUM BE0000058 Matrix metalloproteinase-9 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Matrix metalloproteinase-9 Involved in proteolysis and tissue remodeling May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond 20q11.2-q13.1 Cytoplasmic None 5.92 78428.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7176 GenAtlas MMP9 GeneCards MMP9 GenBank Gene Database J05070 GenBank Protein Database 177205 UniProtKB P14780 UniProt Accession MMP9_HUMAN 92 kDa gelatinase 92 kDa type IV collagenase EC 3.4.24.35 Gelatinase B GELB Matrix metalloproteinase-9 precursor MMP-9 >Matrix metalloproteinase-9 precursor MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEM RGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHN ITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYP FDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRS YSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTRDGNADGKPCQFPFIFQGQSYS ACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYST CTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMY PMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSER PTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYW RFSEGRGSRPQGPFLIADKWPALPRKLDSVFEEPLSKKLFFFSGRQVWVYTGASVLGPRR LDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLD THDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED >2124 bp ATGAGCCTCTGGCAGCCCCTGGTCCTGGTGCTCCTGGTGCTGGGCTGCTGCTTTGCTGCC CCCAGACAGCGCCAGTCCACCCTTGTGCTCTTCCCTGGAGACCTGAGAACCAATCTCACC GACAGGCAGCTGGCAGAGGAATACCTGTACCGCTATGGTTACACTCGGGTGGCAGAGATG CGTGGAGAGTCGAAATCTCTGGGGCCTGCGCTGCTGCTTCTCCAGAAGCAACTGTCCCTG CCCGAGACCGGTGAGCTGGATAGCGCCACGCTGAAGGCCATGCGAACCCCACGGTGCGGG GTCCCAGACCTGGGCAGATTCCAAACCTTTGAGGGCGACCTCAAGTGGCACCACCACAAC ATCACCTATTGGATCCAAAACTACTCGGAAGACTTGCCGCGGGCGGTGATTGACGACGCC TTTGCCCGCGCCTTCGCACTGTGGAGCGCGGTGACGCCGCTCACCTTCACTCGCGTGTAC AGCCGGGACGCAGACATCGTCATCCAGTTTGGTGTCGCGGAGCACGGAGACGGGTATCCC TTCGACGGGAAGGACGGGCTCCTGGCACACGCCTTTCCTCCTGGCCCCGGCATTCAGGGA GACGCCCATTTCGACGATGACGAGTTGTGGTCCCTGGGCAAGGGCGTCGTGGTTCCAACT CGGTTTGGAAACGCAGATGGCGCGGCCTGCCACTTCCCCTTCATCTTCGAGGGCCGCTCC TACTCTGCCTGCACCACCGACGGTCGCTCCGACGGCTTGCCCTGGTGCAGTACCACGGCC AACTACGACACCGACGACCGGTTTGGCTTCTGCCCCAGCGAGAGACTCTACACCCGGGAC GGCAATGCTGATGGGAAACCCTGCCAGTTTCCATTCATCTTCCAAGGCCAATCCTACTCC GCCTGCACCACGGACGGTCGCTCCGACGGCTACCGCTGGTGCGCCACCACCGCCAACTAC GACCGGGACAAGCTCTTCGGCTTCTGCCCGACCCGAGCTGACTCGACGGTGATGGGGGGC AACTCGGCGGGGGAGCTGTGCGTCTTCCCCTTCACTTTCCTGGGTAAGGAGTACTCGACC TGTACCAGCGAGGGCCGCGGAGATGGGCGCCTCTGGTGCGCTACCACCTCGAACTTTGAC AGCGACAAGAAGTGGGGCTTCTGCCCGGACCAAGGATACAGTTTGTTCCTCGTGGCGGCG CATGAGTTCGGCCACGCGCTGGGCTTAGATCATTCCTCAGTGCCGGAGGCGCTCATGTAC CCTATGTACCGCTTCACTGAGGGGCCCCCCTTGCATAAGGACGACGTGAATGGCATCCGG CACCTCTATGGTCCTCGCCCTGAACCTGAGCCACGGCCTCCAACCACCACCACACCGCAG CCCACGGCTCCCCCGACGGTCTGCCCCACCGGACCCCCCACTGTCCACCCCTCAGAGCGC CCCACAGCTGGCCCCACAGGTCCCCCCTCAGCTGGCCCCACAGGTCCCCCCACTGCTGGC CCTTCTACGGCCACTACTGTGCCTTTGAGTCCGGTGGACGATGCCTGCAACGTGAACATC TTCGACGCCATCGCGGAGATTGGGAACCAGCTGTATTTGTTCAAGGATGGGAAGTACTGG CGATTCTCTGAGGGCAGGGGGAGCCGGCCGCAGGGCCCCTTCCTTATCGCCGACAAGTGG CCCGCGCTGCCCCGCAAGCTGGACTCGGTCTTTGAGGAGCCGCTCTCCAAGAAGCTTTTC TTCTTCTCTGGGCGCCAGGTGTGGGTGTACACAGGCGCGTCGGTGCTGGGCCCGAGGCGT CTGGACAAGCTGGGCCTGGGAGCCGACGTGGCCCAGGTGACCGGGGCCCTCCGGAGTGGC AGGGGGAAGATGCTGCTGTTCAGCGGGCGGCGCCTCTGGAGGTTCGACGTGAAGGCGCAG ATGGTGGATCCCCGGAGCGCCAGCGAGGTGGACCGGATGTTCCCCGGGGTGCCTTTGGAC ACGCACGACGTCTTCCAGTACCGAGAGAAAGCCTATTTCTGCCAGGACCGCTTCTACTGG CGCGTGAGTTCCCGGAGTGAGTTGAACCAGGTGGACCAAGTGGGCTACGTGACCTATGAC ATCCTGCAGTGCCCTGAGGACTAG PF00040 fn2 PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 PF04886 PT component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfanilides Isoquinolines and Derivatives Organic Sulfites Organic Sulfuric Acids and Derivatives Tertiary Amines Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Ethers Enolates Carboxylic Acids Polyamines sulfanilide isoquinoline benzene sulfuric acid derivative organic sulfite carbamic acid derivative tertiary amine carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate ether amine organonitrogen compound logP 0.43 ALOGPS logS -3.5 ALOGPS Water Solubility 1.10e-01 g/l ALOGPS logP 0.45 ChemAxon IUPAC Name N-[(3R)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid ChemAxon Traditional IUPAC Name N-[(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid ChemAxon Molecular Weight 385.435 ChemAxon Monoisotopic Weight 385.130756173 ChemAxon SMILES [H][C@@]1(CC2=C(CN1C(=O)OC(C)(C)C)C=C(NS(O)(=O)=O)C=C2)C(=O)NC ChemAxon Molecular Formula C16H23N3O6S ChemAxon InChI InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1 ChemAxon InChIKey InChIKey=PPSSYXOFPICMQD-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 125.04 ChemAxon Refractivity 94.08 ChemAxon Polarizability 38.82 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327155 PubChem Substance 99444190 ChemSpider 4484397 PDB ENT BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfanilides Isoquinolines and Derivatives Organic Sulfites Organic Sulfuric Acids and Derivatives Tertiary Amines Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Ethers Enolates Carboxylic Acids Polyamines sulfanilide isoquinoline benzene sulfuric acid derivative organic sulfite carbamic acid derivative tertiary amine carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate ether amine organonitrogen compound logP 0.43 ALOGPS logS -3.5 ALOGPS Water Solubility 1.10e-01 g/l ALOGPS logP 0.45 ChemAxon IUPAC Name N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid ChemAxon Traditional IUPAC Name N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid ChemAxon Molecular Weight 385.435 ChemAxon Monoisotopic Weight 385.130756173 ChemAxon SMILES [H][C@]1(CC2=C(CN1C(=O)OC(C)(C)C)C=C(NS(O)(=O)=O)C=C2)C(=O)NC ChemAxon Molecular Formula C16H23N3O6S ChemAxon InChI InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1 ChemAxon InChIKey InChIKey=PPSSYXOFPICMQD-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 125.04 ChemAxon Refractivity 94.08 ChemAxon Polarizability 38.91 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327152 PubChem Substance 99443358 ChemSpider 4484394 PDB 1C2 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrrolidine tertiary carboxylic acid amide carboxamide group tertiary amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 0.26 ALOGPS logS 0.16 ALOGPS Water Solubility 2.44e+02 g/l ALOGPS logP 0.35 ChemAxon IUPAC Name (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Molecular Weight 170.252 ChemAxon Monoisotopic Weight 170.141913208 ChemAxon SMILES [H][C@](N)(C(C)C)C(=O)N1CCCC1 ChemAxon Molecular Formula C9H18N2O ChemAxon InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1 ChemAxon InChIKey InChIKey=IHBAVXVTGLANPI-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 46.33 ChemAxon Refractivity 48.65 ChemAxon Polarizability 19.78 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.51 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447256 PubChem Substance 46508828 ChemSpider 394403 PDB A3M BE0000854 Dipeptidyl peptidase 4 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrrolidine tertiary carboxylic acid amide carboxamide group tertiary amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 0.46 ALOGPS logS -3.2 ALOGPS Water Solubility 1.66e-01 g/l ALOGPS logP 0.33 ChemAxon IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone ChemAxon Molecular Weight 249.3519 ChemAxon Monoisotopic Weight 249.184112373 ChemAxon SMILES [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C ChemAxon Molecular Formula C14H23N3O ChemAxon InChI InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1 ChemAxon InChIKey InChIKey=XYVMJMYCUZCIPB-AVGNSLFASA-N ChemAxon Polar Surface Area (PSA) 72.35 ChemAxon Refractivity 70.92 ChemAxon Polarizability 28.34 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 9.26 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 40697 PubChem Compound 11840917 PubChem Substance 99443827 ChemSpider 10015422 PDB AIA BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrrolidine tertiary carboxylic acid amide carboxamide group tertiary amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 1.05 ALOGPS logS -3.1 ALOGPS Water Solubility 1.93e-01 g/l ALOGPS logP 1.17 ChemAxon IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethanone ChemAxon Molecular Weight 263.3785 ChemAxon Monoisotopic Weight 263.199762437 ChemAxon SMILES [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC ChemAxon Molecular Formula C15H25N3O ChemAxon InChI InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1 ChemAxon InChIKey InChIKey=RIKCMKYTGBHVSX-IHRRRGAJSA-N ChemAxon Polar Surface Area (PSA) 72.35 ChemAxon Refractivity 76.42 ChemAxon Polarizability 30.6 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 9.26 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 39637 PubChem Compound 11840904 PubChem Substance 99443351 ChemSpider 10015409 PDB 1AD BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Organofluorides Monoalkylamines Alkyl Fluorides tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP 1.15 ALOGPS logS -2.7 ALOGPS Water Solubility 7.22e-01 g/l ALOGPS logP 0.25 ChemAxon IUPAC Name N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide ChemAxon Traditional IUPAC Name N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide ChemAxon Molecular Weight 327.4374 ChemAxon Monoisotopic Weight 327.232205424 ChemAxon SMILES [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C)[C@@]1([H])CC[C@@]([H])(CC1)N(C)C(C)=O ChemAxon Molecular Formula C17H30FN3O2 ChemAxon InChI InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1 ChemAxon InChIKey InChIKey=BZFQBRSDORUYAB-YDMUCJKGSA-N ChemAxon Polar Surface Area (PSA) 66.64 ChemAxon Refractivity 87.09 ChemAxon Polarizability 36.01 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.49 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122596 PubChem Substance 99443410 ChemSpider 17279511 PDB 277 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Polyols Secondary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Alkylthiols tricarboxylic acid derivative tertiary amine secondary carboxylic acid amide carboxamide group polyol alkylthiol polyamine enolate carboxylic acid amine organonitrogen compound logP -1.3 ALOGPS logS -3.1 ALOGPS Water Solubility 3.91e-01 g/l ALOGPS logP -6 ChemAxon IUPAC Name 2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid ChemAxon Traditional IUPAC Name [bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid ChemAxon Molecular Weight 511.613 ChemAxon Monoisotopic Weight 511.177054437 ChemAxon SMILES OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS ChemAxon Molecular Formula C18H33N5O8S2 ChemAxon InChI InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31) ChemAxon InChIKey InChIKey=MRDWXQKAAKNXSP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 179.82 ChemAxon Refractivity 124.84 ChemAxon Polarizability 51.79 ChemAxon Rotatable Bond Count 20 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 2.42 ChemAxon pKa (strongest basic) 8.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 5289611 PubChem Substance 46508339 PDB YMA BE0001952 Pseudoazurin Alcaligenes faecalis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Pseudoazurin Energy production and conversion This soluble electron transfer copper protein is required for the inactivation of copper-containing nitrite reductase in the presence of oxygen. Serves as a direct electron donor to the nitrite reductase Periplasm None 8.45 15648.0 Alcaligenes faecalis GenBank Gene Database M18267 GenBank Protein Database 141904 UniProtKB P04377 UniProt Accession AZUP_ALCFA Blue copper protein Cupredoxin Pseudoazurin precursor >Pseudoazurin precursor MRNIAIKFAAAGILAMLAAPALAENIEVHMLNKGAEGAMVFEPAYIKANPGDTVTFIPVD KGHNVESIKDMIPEGAEKFKSKINENYVLTVTQPGAYLVKCTPHYAMGMIALIAVGDSPA NLDQIVSAKKPKIVQERLEKVIASAK >441 bp ATGCGTAACATCGCGATCAAATTTGCTGCCGCAGGCATCCTCGCCATGCTGGCTGCCCCC GCTCTTGCCGAAAATATCGAAGTTCATATGCTCAACAAGGGCGCCGAGGGCGCCATGGTT TTCGAGCCTGCCTATATCAAGGCCAATCCCGGCGACACGGTCACCTTTATTCCGGTGGAC AAAGGACATAATGTCGAATCCATCAAGGACATGATCCCTGAAGGCGCCGAAAAGTTCAAA AGCAAGATCAACGAGAACTATGTGCTGACGGTTACCCAGCCCGGCGCATATCTGGTAAAG TGCACACCGCATTATGCCATGGGTATGATCGCGCTCATCGCTGTCGGTGACAGCCCGGCC AATCTCGACCAGATCGTTTCGGCCAAGAAGCCGAAGATTGTTCAGGAGCGGCTGGAAAAG GTCATCGCCAGCGCCAAATAA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Fatty Acid Esters Carboxylic Acid Esters Ethers Enolates Polyamines Monoalkylamines amphetamine or derivative fatty acid ester benzene carboxylic acid ester polyamine ether enolate primary amine primary aliphatic amine amine organonitrogen compound logP 0.8 ALOGPS logS -1.8 ALOGPS Water Solubility 3.11e+00 g/l ALOGPS logP 1.22 ChemAxon IUPAC Name methyl (2S)-2-amino-3-phenylpropanoate ChemAxon Traditional IUPAC Name methyl (2S)-2-amino-3-phenylpropanoate ChemAxon Molecular Weight 179.2157 ChemAxon Monoisotopic Weight 179.094628665 ChemAxon SMILES [H][C@](N)(CC1=CC=CC=C1)C(=O)OC ChemAxon Molecular Formula C10H13NO2 ChemAxon InChI InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1 ChemAxon InChIKey InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 52.32 ChemAxon Refractivity 49.89 ChemAxon Polarizability 19.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 6.97 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 736234 PubChem Substance 99443309 ChemSpider 643364 PDB 0A9 BE0001713 Fimbrial protein Neisseria gonorrhoeae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fimbrial protein Cell motility This protein is the predominant Neisseria surface antigen, which allows adhesion of the bacterium to various host cells pilE1 None 7.4 17945.0 Neisseria gonorrhoeae GenBank Gene Database K02078 GenBank Protein Database 150288 UniProtKB P02974 UniProt Accession FMM1_NEIGO Fimbrial protein precursor MS11 antigen Pilin >Fimbrial protein precursor MNTLQKGFTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQKSAVTEYYLN HGKWPENNTSAGVASPPSDIKGKYVKEVEVKNGVVTATMLSSGVNNEIKGKKLSLWARRE NGSVKWFCGQPVTRTDDDTVADAKDGKEIDTKHLPSTCRDNFDAK >501 bp ATGAATACCCTTCAAAAAGGCTTTACCCTTATCGAGCTGATGATTGTGATCGCTATCGTC GGCATTTTGGCGGCAGTCGCCCTTCCCGCCTACCAAGACTACACCGCCCGCGCGCAAGTT TCCGAAGCCATCCTTTTGGCCGAAGGTCAAAAATCAGCCGTCACCGAGTATTACCTGAAT CACGGCAAATGGCCGGAAAACAACACTTCTGCCGGCGTGGCATCCCCCCCCTCCGACATC AAAGGCAAATATGTTAAAGAGGTTGAAGTTAAAAACGGCGTCGTTACCGCCACAATGCTT TCAAGCGGCGTAAACAATGAAATCAAAGGCAAAAAACTCTCCCTGTGGGCCAGGCGTGAA AACGGTTCGGTAAAATGGTTCTGCGGACAGCCGGTTACGCGCACCGACGACGACACCGTT GCCGACGCCAAAGACGGCAAAGAAATCGACACCAAGCACCTGCCGTCAACCTGCCGCGAT AAGGCATCTGATGCCAAATGA PF07963 N_methyl PF00114 Pilin component organelle component protein complex component fimbrium component type II protein secretion system complex component non-membrane-bound organelle component intracellular non-membrane-bound organelle function protein transporter activity function transporter activity process type II protein secretion system process cellular process process cell adhesion process localization process establishment of localization process physiological process process establishment of protein localization process protein secretion BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "1
" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Fatty Acid Esters Carboxylic Acid Esters Ethers Enolates Polyamines Carboxylic Acid Amides fatty acid ester carboxylic acid ester carboxamide group enolate polyamine ether amine organonitrogen compound logP 0.48 ALOGPS logS -1.1 ALOGPS Water Solubility 1.70e+01 g/l ALOGPS logP 0.64 ChemAxon IUPAC Name methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate ChemAxon Traditional IUPAC Name methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate ChemAxon Molecular Weight 203.2356 ChemAxon Monoisotopic Weight 203.115758037 ChemAxon SMILES [H][C@](CC(C)C)(N(O)C(C)=O)C(=O)OC ChemAxon Molecular Formula C9H17NO4 ChemAxon InChI InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1 ChemAxon InChIKey InChIKey=OVUHENJPIUQHLJ-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 66.84 ChemAxon Refractivity 50.15 ChemAxon Polarizability 21.09 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.68 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288636 PubChem Substance 99444460 ChemSpider 4450759 PDB INC BE0003783 Thermolysin Bacillus thermoproteolyticus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease npr Secreted None 5.63 60103.5 Bacillus thermoproteolyticus GeneCards npr GenBank Gene Database X76986 GenBank Protein Database 441267 UniProtKB P00800 UniProt Accession THER_BACTH Thermostable neutral proteinase >Thermolysin MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEEL VYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDG TLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVY VNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVG VGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDA PAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQ TFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEI GEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGG THYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQ AFDAVGVK >1647 bp ATGAAAATGAAAATGAAATTAGCATCGTTTGGTCTTGCAGCAGGACTAGCGGCCCAAGTA TTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAACAATTTCAA ACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCAGAAGAACTC GTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAACGCTAAGGAT ACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATGCGCTTCCAA CAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACGTCGCACGTGAAAGATGGC ACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGATCCTTAAAA AGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGATTTAGTGGCA AATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTTGTTGTTTAT GTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTAACTCCTGAA CCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAATAAATTTAAC CAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCAACTGTCGGA GTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCTACGTACTAC TATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAATACCGTACG ACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGCTATGATGCT CCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAAAATGTTCAT AACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCATTATAGCCAA GGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGTGATGGTCAA ACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACGCATGCGGTA ACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAATGAGGCAATG TCTGATATTTTTGGAACGTTAGTCAAATTTTACGCTAACAAAAATCCAGATTGGGAAATT GGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATGTCCGATCCG GCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAAGATAATGGC GGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGCCAAGGCGGT ACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAAATTTTCTAT CGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGTGCTGCCGCT GTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCTGTGAAGCAG GCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process metabolism process proteolysis "1
" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoindolones Isoindoles Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Thiazolidines Carboxylic Acid Esters Tertiary Amines Hemiaminals Thioethers Ethers Polyamines Carboxylic Acids Enolates Isoindlines isoindolone isoindole isoindoline isoindole or derivative benzene tertiary carboxylic acid amide thiazolidine carboxylic acid ester tertiary amine hemiaminal carboxamide group thioether polyamine enolate carboxylic acid ether amine organonitrogen compound logP 2.93 ALOGPS logS -4.3 ALOGPS Water Solubility 1.47e-02 g/l ALOGPS logP 3.45 ChemAxon IUPAC Name methyl (3R,9bR)-5-oxo-9b-phenyl-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate ChemAxon Traditional IUPAC Name methyl (3R,9bR)-5-oxo-9b-phenyl-2H,3H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate ChemAxon Molecular Weight 325.382 ChemAxon Monoisotopic Weight 325.077264041 ChemAxon SMILES COC(=O)[C@@H]1CS[C@]2(N1C(=O)C1=CC=CC=C21)C1=CC=CC=C1 ChemAxon Molecular Formula C18H15NO3S ChemAxon InChI InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1 ChemAxon InChIKey InChIKey=JYIHODAXBBPFQF-MAUKXSAKSA-N ChemAxon Polar Surface Area (PSA) 46.61 ChemAxon Refractivity 88.85 ChemAxon Polarizability 33.31 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -2.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB BM5 BE0001594 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.02 162044.0 HIV-1 GenBank Gene Database K03455 GenBank Protein Database 1906384 UniProtKB P04585 UniProt Accession POL_HV1H2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >2739 bp ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-Acylpiperidines Piperidinecarboxylic Acids Anisoles Alkyl Aryl Ethers Pyridines and Derivatives Tertiary Carboxylic Acid Amides Carboxylic Acid Esters Tertiary Amines Polyamines Carboxylic Acids Enolates Alkyl Fluorides Organofluorides n-acyl-piperidine piperidinecarboxylic acid phenol ether anisole alkyl aryl ether piperidine benzene pyridine tertiary carboxylic acid amide carboxamide group carboxylic acid ester tertiary amine polyamine carboxylic acid enolate ether organohalogen organofluoride amine alkyl halide alkyl fluoride organonitrogen compound logP 6 ALOGPS logS -6.3 ALOGPS Water Solubility 2.95e-04 g/l ALOGPS logP 6.88 ChemAxon IUPAC Name (4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate ChemAxon Traditional IUPAC Name (4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate ChemAxon Molecular Weight 624.7146 ChemAxon Monoisotopic Weight 624.301093496 ChemAxon SMILES COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1 ChemAxon Molecular Formula C35H42F2N2O6 ChemAxon InChI InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1 ChemAxon InChIKey InChIKey=NBYCDVVSYOMFMS-VMPREFPWSA-N ChemAxon Polar Surface Area (PSA) 87.19 ChemAxon Refractivity 165.88 ChemAxon Polarizability 64.55 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 5.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 39485 PubChem Compound 446414 PubChem Substance 46508860 PDB 001 BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Carboxylic Acid Esters Ethers Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic acid ester primary carboxylic acid amide carboxamide group enolate carboxylic acid ether polyamine primary amine primary aliphatic amine amine organonitrogen compound logP -0.27 ALOGPS logS -1.1 ALOGPS Water Solubility 1.44e+01 g/l ALOGPS logP -0.54 ChemAxon IUPAC Name tert-butyl (2S)-2-amino-4-carbamoylbutanoate ChemAxon Traditional IUPAC Name glutamine t-butyl ester ChemAxon Molecular Weight 202.2508 ChemAxon Monoisotopic Weight 202.131742452 ChemAxon SMILES CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O ChemAxon Molecular Formula C9H18N2O3 ChemAxon InChI InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1 ChemAxon InChIKey InChIKey=VVOPSEUXHSUTJS-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 95.41 ChemAxon Refractivity 51.68 ChemAxon Polarizability 21.46 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.46 ChemAxon pKa (strongest basic) 7.18 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287779 PubChem Substance 46505589 PDB BGT BE0003330 Glutaminyl-peptide cyclotransferase Human unknown Glutaminyl-peptide cyclotransferase Involved in peptidase activity Responsible for the biosynthesis of pyroglutamyl peptides. Has a bias against acidic and tryptophan residues adjacent to the N-terminal glutaminyl residue and a lack of importance of chain length after the second residue QPCT 2p22.2 Cytoplasmic None 6.6 40877.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9753 GenAtlas QPCT GenBank Gene Database X71125 UniProtKB Q16769 UniProt Accession QPCT_HUMAN EC 2.3.2.5 Glutaminyl cyclase Glutaminyl-peptide cyclotransferase precursor Glutaminyl-tRNA cyclotransferase QC >Glutaminyl-peptide cyclotransferase MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGT SISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSF SNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLS LKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHG MDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYG GVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLH L >1086 bp ATGGCAGGCGGAAGACACCGGCGCGTCGTGGGCACCCTCCACCTGCTGCTGCTGGTGGCC GCCCTGCCCTGGGCATCCAGGGGGGTCAGTCCGAGTGCCTCAGCCTGGCCAGAGGAGAAG AATTACCACCAGCCAGCCATTTTGAATTCATCGGCTCTTCGGCAAATTGCAGAAGGCACC AGTATCTCTGAAATGTGGCAAAATGACTTACAGCCATTGCTGATAGAGCGATACCCGGGA TCCCCTGGAAGCTATGCTGCTCGTCAGCACATCATGCAGCGAATTCAGAGGCTTCAGGCT GACTGGGTCTTGGAAATAGACACCTTCTTGAGTCAGACACCCTATGGGTACCGGTCTTTC TCAAATATCATCAGCACCCTCAATCCCACTGCTAAACGACATTTGGTCCTCGCCTGCCAC TATGACTCCAAGTATTTTTCCCACTGGAACAACAGAGTGTTTGTAGGAGCCACTGATTCA GCCGTGCCATGTGCAATGATGTTGGAACTTGCTCGTGCCTTAGACAAGAAACTCCTTTCC TTAAAGACTGTTTCAGACTCCAAGCCAGATTTGTCACTCCAGCTGATCTTCTTTGATGGT GAAGAGGCTTTTCTTCACTGGTCTCCTCAAGATTCTCTCTATGGGTCTCGACACTTAGCT GCAAAGATGGCATCGACCCCGCACCCACCTGGAGCGAGAGGCACCAGCCAACTGCATGGC ATGGATTTATTGGTCTTATTGGATTTGATTGGAGCTCCAAACCCAACGTTTCCCAATTTT TTTCCAAACTCAGCCAGGTGGTTCGAAAGACTTCAAGCAATTGAACATGAACTTCATGAA TTGGGTTTGCTCAAGGATCACTCTTTGGAGGGGCGGTATTTCCAGAATTACAGTTATGGA GGTGTGATTCAGGATGACCATATTCCATTTTTAAGAAGAGGTGTTCCAGTTCTGCATCTG ATACCGTCTCCTTTCCCTGAAGTCTGGCACACCATGGATGACAATGAAGAAAATTTGGAT GAATCAACCATTGACAATCTAAACAAAATCCTACAAGTCTTTGTGTTGGAATATCTTCAT TTGTAA PF04389 Peptidase_M28 function hydrolase activity function peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 1,3-Thiazines Thiophenes Secondary Carboxylic Acid Amides Enolates Thioethers Polyamines Carboxylic Acids Aldehydes meta-thiazine thiophene secondary carboxylic acid amide carboxamide group thioether polyamine enolate carboxylic acid amine aldehyde organonitrogen compound logP 0.93 ALOGPS logS -3.8 ALOGPS Water Solubility 5.51e-02 g/l ALOGPS logP 1.43 ChemAxon IUPAC Name (2R)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon Traditional IUPAC Name nitrocefin ChemAxon Molecular Weight 326.391 ChemAxon Monoisotopic Weight 326.039498326 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O ChemAxon Molecular Formula C13H14N2O4S2 ChemAxon InChI InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1 ChemAxon InChIKey InChIKey=QIZKCGBBVPUBJL-ZYHUDNBSSA-N ChemAxon Polar Surface Area (PSA) 95.83 ChemAxon Refractivity 78.94 ChemAxon Polarizability 30.73 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.57 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288990 PubChem Substance 46505603 ChemSpider 4451047 PDB NCF BE0003356 D-alanyl-D-alanine carboxypeptidase Actinomadura sp. (strain R39) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-alanyl-D-alanine carboxypeptidase Involved in serine carboxypeptidase activity Removes C-terminal D-alanyl residues from sugar-peptide cell wall precursors. Binds penicillin dac Secreted protein None 3.98 54974.0 Actinomadura sp. (strain R39) GenBank Gene Database X64790 UniProtKB P39045 UniProt Accession DAC_ACTSP D-alanyl-D-alanine carboxypeptidase precursor DD- peptidase DD-carboxypeptidase EC 3.4.16.4 >D-alanyl-D-alanine carboxypeptidase MKQSSPEPLRPRRTGGRGGARRAAALVTIPLLPMTLLGASPALADASGARLTELREDIDA ILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGT EVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDS ERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYA ELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEE ALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIG QETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAP WAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGEL AFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAPEGARMMRGPVQGSGELECSWVQAC >1617 bp ATGAAGCAATCCTCCCCCGAACCCCTGCGCCCCCGCCGCACCGGAGGGCGCGGCGGCGCC CGGAGGGCCGCCGCCCTCGTCACGATCCCCCTGCTGCCGATGACGCTCCTGGGAGCGTCC CCCGCGCTCGCCGACGCCTCCGGAGCCCGCCTGACCGAACTGCGCGAGGACATCGACGCC ATCCTGGAGGACCCCGCACTGGAGGGCGCCGTGTCGGGGGTGGTCGTCGTGGACACCGCG ACCGGCGAGGAGCTGTACTCGCGCGACGGCGGCGAGCAGCTGCTGCCCGCCTCCAACATG AAGCTGTTCACCGCGGCCGCCGCCCTGGAGGTCCTGGGCGCCGACCACTCCTTCGGGACC GAGGTCGCGGCCGAGTCCGCTCCCGGGCGCCGGGGAGAGGTGCAGGACCTCTACCTGGTG GGCCGGGGCGACCCGACGCTCTCCGCCGAGGACCTGGACGCCATGGCCGCCGAGGTCGCG GCCTCCGGGGTCCGCACGGTCAGGGGCGACCTGTACGCCGACGACACGTGGTTCGACTCC GAGCGGCTCGTGGACGACTGGTGGCCCGAGGACGAGCCCTACGCCTACTCGGCCCAGATC TCGGCCCTGACGGTCGCCCACGGGGAGCGCTTCGACACCGGCGTGACGGAGGTCTCGGTG ACCCCCGCGGCGGAGGGCGAGCCCGCCGACGTGGACCTCGGCGCCGCGGAGGGCTACGCC GAGCTCGACAACCGGGCCGTCACCGGCGCCGCCGGCAGCGCCAACACCCTCGTCATCGAC CGCCCGGTGGGCACCAACACCATCGCGGTCACCGGCTCGCTCCCCGCGGACGCCGCACCC GTGACCGCGCTGCGGACGGTCGACGAGCCCGCCGCGCTCGCGGGCCACCTCTTCGAGGAG GCGCTGGAGAGCAACGGCGTCACGGTGAAGGGCGACGTCGGCCTGGGCGGTGTCCCCGCC GACTGGCAGGACGCCGAGGTGCTCGCCGACCACACGTCGGCCGAGCTCTCCGAGATCCTC GTGCCCTTCATGAAGTTCAGCAACAACGGGCACGCCGAGATGCTGGTCAAGAGCATCGGC CAGGAGACCGCCGGCGCGGGCACCTGGGACGCCGGGCTCGTCGGCGTGGAGGAAGCGCTG TCCGGCCTGGGCGTGGACACCGCCGGCCTGGTCCTCAACGACGGCTCCGGCCTGTCGCGG GGCAACCTGGTCACCGCGGACACCGTCGTCGACCTGCTCGGGCAGGCGGGTTCCGCCCCC TGGGCGCAGACCTGGTCCGCCTCGCTGCCGGTCGCGGGCGAGAGCGACCCGTTCGTCGGC GGCACCCTCGCCAACCGGATGCGCGGTACCGCCGCCGAGGGCGTGGTCGAGGCCAAGACC GGGACGATGAGCGGGGTCAGCGCCCTCTCCGGGTACGTGCCCGGGCCGGAGGGCGAGCTG GCGTTCAGCATCGTGAACAACGGCCACTCCGGTCCCGCGCCCCTCGCGGTGCAGGACGCG ATCGCGGTGCGCCTGGCCGAGTACGCGGGCCACCAGGCGCCGGAGGGCGCCAGGATGATG CGCGGCCCGGTCCAGGGCAGCGGCGAGCTGGAGTGCTCCTGGGTGCAGGCCTGCTGA PF02113 Peptidase_S13 function peptidase activity function exopeptidase activity function carboxypeptidase activity function serine carboxypeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Acetophenones Benzoyl Derivatives Dichlorobenzenes Aryl Chlorides Ketones Enolates Thioethers Carboxylic Acids Polyamines Organochlorides Monoalkylamines 1,2-dichlorobenzene benzoyl chlorobenzene aryl halide benzene aryl chloride ketone polyamine enolate carboxylic acid thioether primary aliphatic amine organohalogen organochloride carbonyl group primary amine organonitrogen compound amine logP 0.62 ALOGPS logS -4 ALOGPS Water Solubility 3.08e-02 g/l ALOGPS logP 0.17 ChemAxon IUPAC Name (2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid ChemAxon Molecular Weight 322.208 ChemAxon Monoisotopic Weight 320.999319391 ChemAxon SMILES [H][C@](N)(CSCCC(=O)C1=CC=C(Cl)C(Cl)=C1)C(O)=O ChemAxon Molecular Formula C12H13Cl2NO3S ChemAxon InChI InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1 ChemAxon InChIKey InChIKey=WBRMJWLALJKZJY-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 77.13 ChemAxon Polarizability 31.27 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.62 ChemAxon pKa (strongest basic) 8.94 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937082 PubChem Substance 99444061 PDB CS4 BE0004005 Sortase B Bacillus anthracis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Sortase B srtB None 4.77 30109.8 Bacillus anthracis GenBank Gene Database AE016879 GenBank Protein Database 30253517 UniProtKB Q81L49 UniProt Accession Q81L49_BACAN >Putative uncharacterized protein MSSEKERKKKIFFQRILTVVFLGTFFYSVYELGDIFMDYYENRKVMAEAQNIYEKSPMEE QSQDGEVRKQFKALQQINQEIVGWITMDDTQINYPIVQAKDNDYYLFRNYKGEDMRAGSI FMDYRNDVKSQNRNTILYGHRMKDGSMFGSLKKMLDEEFFMSHRKLYYDTLFEGYDLEVF SVYTTTTDFYYIETDFSSDTEYTSFLEKIQEKSLYKTDTTVTAGDQIVTLSTCDYALDPE AGRLVVHAKLVKRQ >1341 bp TTGGAAAACATCTCTGATTTATGGAACAGCGCCTTAAAAGAACTCGAAAAAAAGGTCAGT AAACCAAGTTATGAAACATGGTTAAAATCAACAACCGCACATAATTTAAAGAAAGATGTA TTAACAATTACGGCTCCAAATGAATTCGCCCGTGATTGGTTAGAATCTCATTATTCAGAG CTAATTTCGGAAACACTTTATGATTTAACGGGGGCAAAATTAGCTATTCGCTTTATTATT CCCCAAAGTCAAGCTGAAGAGGAGATTGATCTTCCTCCTGCTAAACCAAATGCAGCACAA GATGATTCTAATCATTTACCACAGAGTATGCTAAACCCAAAATATACGTTTGATACATTT GTTATTGGCTCTGGTAACCGTTTTGCTCACGCTGCTTCATTGGCCGTAGCCGAAGCGCCA GCTAAAGCATATAATCCCCTCTTTATTTATGGGGGAGTTGGACTTGGAAAAACCCATTTA ATGCATGCAATTGGCCATTATGTAATTGAACATAACCCAAATGCCAAAGTTGTATATTTA TCATCAGAAAAATTTACAAATGAATTCATTAATTCTATTCGTGATAATAAAGCGGTCGAT TTTCGTAATAAATACCGCAATGTAGATGTTTTATTGATAGATGATATTCAATTTTTAGCG GGAAAAGAACAAACTCAAGAAGAGTTTTTCCATACATTCAATGCATTACACGAAGAAAGT AAACAAATTGTAATTTCCAGTGATCGGCCACCAAAAGAAATTCCAACTTTAGAAGATCGT CTTCGTTCTCGCTTTGAATGGGGACTCATTACGGATATTACGCCACCAGATTTAGAAACA CGAATTGCGATTTTACGTAAAAAGGCAAAGGCTGAAGGACTTGATATACCAAATGAGGTC ATGCTTTATATCGCAAATCAAATCGATTCAAATATTCGTGAACTAGAAGGTGCACTCATC CGCGTTGTAGCTTATTCATCTTTAATTAACAAGGATATTAATGCTGATTTAGCAGCTGAA GCACTTAAAGATATTATTCCAAATTCTAAACCAAAAATTATCTCCATTTATGATATTCAA AAAGCTGTTGGAGATGTTTATCAAGTAAAATTAGAAGATTTCAAGGCGAAAAAGCGCACA AAGTCAGTTGCCTTTCCTCGCCAAATTGCAATGTATTTGTCACGCGAACTGACAGATTCC TCCTTACCTAAAATAGGTGAAGAATTTGGTGGACGTGATCATACAACCGTTATCCATGCC CATGAAAAAATTTCTAAGCTACTTAAGACGGATACGCAATTACAAAAACAAGTTGAAGAA ATTAACGATATTTTAAAGTAG PF04203 Sortase function catalytic activity function transferase activity process physiological process process metabolism process biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Acyl Phosphates Amino Fatty Acids Organic Phosphoric Acids Dicarboxylic Acids and Derivatives Enolates Carboxylic Acids Polyamines Monoalkylamines acetyl-phosphate succinic_acid dicarboxylic acid derivative organic phosphate phosphoric acid ester polyamine carboxylic acid enolate primary aliphatic amine primary amine amine organonitrogen compound logP -1.9 ALOGPS logS -1.2 ALOGPS Water Solubility 1.32e+01 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name (2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid ChemAxon Traditional IUPAC Name phosphoaspartate ChemAxon Molecular Weight 213.0826 ChemAxon Monoisotopic Weight 213.003838127 ChemAxon SMILES N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C4H8NO7P ChemAxon InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1 ChemAxon InChIKey InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 147.15 ChemAxon Refractivity 37.69 ChemAxon Polarizability 16.08 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.08 ChemAxon pKa (strongest basic) 8.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 152441 PubChem Substance 46506289 ChemSpider 809 PDB PHD BE0001357 Beta-phosphoglucomutase Lactococcus lactis subsp. lactis (strain IL1403) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-phosphoglucomutase Involved in phosphoglucomutase activity Reversible transformation of glucose 6-phosphate and beta-glucose 1-phosphate pgmB Cytoplasmic None 4.6 24209.0 Lactococcus lactis subsp. lactis (strain IL1403) GenBank Gene Database Z70730 GenBank Protein Database 1495997 UniProtKB P71447 UniProt Accession PGMB_LACLA Beta-PGM EC 5.4.2.6 >Beta-phosphoglucomutase MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGP FLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK >666 bp ATGTTTAAAGCAGTATTGTTTGATTTAGATGGTGTAATTACAGATACCGCAGAGTATCAT TTTAGAGCTTGGAAAGCTTTGGCTGAAGAAATTGGCATTAATGGTGTTGACCGCCAATTT AATGAGCAATTAAAAGGGGTCTCACGAGAAGACTCGCTTCAGAAAATTCTAGATTTAGCT GATAAAAAAGTATCAGCTGAGGAATTTAAAGAACTTGCTAAGAGAAAAAATGATAACTAT GTGAAAATGATTCAGGATGTGTCGCCAGCCGATGTCTATCCTGGAATTTTACAATTACTC AAAGATTTACGTTCAAATAAAATCAAAATTGCTTTAGCGTCGGCTTCTAAGAATGGTCCA TTTTTATTAGAGAGAATGAATTTAACTGGATATTTTGATGCAATTGCTGATCCGGCTGAA GTTGCAGCATCAAAACCAGCACCAGATATTTTTATTGCAGCAGCACATGCAGTGGGTGTT GCCCCCTCTGAATCAATTGGGTTAGAGGATTCTCAAGCTGGAATTCAAGCCATCAAAGAT TCAGGGGCTTTACCAATTGGTGTAGGGCGCCCAGAAGATTTGGGAGATGATATCGTCATT GTGCCTGATACTTCACACTATACATTAGAATTTTTGAAAGAAGTTTGGCTTCAAAAGCAA AAATAA PF00702 Hydrolase function catalytic activity function hydrolase activity process physiological process process metabolism BE0001282 Nitrogen regulation protein NR(I) Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitrogen regulation protein NR(I) Signal transduction mechanisms Member of the two-component regulatory system ntrB/ntrC involved in the activation of nitrogen assimilatory genes such as glnA. NtrC is phosphorylated by ntrB and interacts with sigma-54 glnG Cytoplasmic None 6.62 52272.0 Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) GenBank Gene Database X85104 GenBank Protein Database 728724 UniProtKB P41789 UniProt Accession NTRC_SALTY I >Nitrogen regulation protein NR(I) MQRGIVWVVDDDSSIRWVLERALAGAGLTCTTFENGNEVLAALASKTPDVLLSDIRMPGM DGLALLKQIKQRHPMLPVIIMTAHSDLDAAVSAYQQGAFDYLPKPFDIDEAVALVERAIS HYQEQQQPRNIEVNGPTTDMIGEAPAMQDVFRIIGRLSRSSISVLINGESGTGKELVAHA LHRHSPRAKAPFIALNMAAIPKDLIESELFGHEKGAFTGANTIRQGRFEQADGGTLFLDE IGDMPLDVQTRLLRVLADGQFYRVGGYAPVKVDVRIIAATHQNLERRVQEGKFREDLFHR LNVIRIHLPPLRERREDIPRLARHFLQVAARELGVEAKLLHPETETALTRLAWPGNVRQL ENTCRWLTVMAAGQEVLIQDLPGELFEASTPDSPSHLPPDSWATLLAQWADRALRSGHQN LLSEAQPELERTLLTTALRHTQGHKQEAARLLGWGRNTLTRKLKELGME >1410 bp ATGCAACGAGGAATAGTCTGGGTCGTCGATGATGATAGTTCCATCCGTTGGGTGCTTGAG CGTGCTCTCGCCGGGGCAGGGTTGACCTGTACCACCTTTGAGAATGGTAATGAAGTACTG GCTGCGCTGGCCAGTAAAACGCCGGACGTCTTGCTGTCGGATATCCGAATGCCGGGAATG GACGGGCTGGCGCTATTAAAGCAGATTAAACAGCGTCACCCGATGCTTCCGGTCATCATT ATGACCGCGCATTCCGATTTAGATGCCGCCGTGAGCGCCTATCAGCAGGGGGCGTTTGAT TATCTGCCTAAACCGTTTGATATTGATGAAGCCGTCGCTCTGGTCGAGCGCGCGATTAGC CACTATCAGGAGCAGCAACAGCCGCGTAATATCGAGGTTAACGGCCCGACAACAGACATG ATAGGCGAAGCGCCCGCCATGCAGGATCTGTTTCGCATTATTGGTCGGCTGTCGCGTTCT TCGATTAGCGTGCTGATTAACGGCGAATCAGGGACCGGTAAAGAACTGGTCGCCCATGCG CTTCACCGCCATAGCCCACGCGCCAAAGCGCCGTTTATCGCACTCAATATGGCGGCCATC CCGAAAGATTTGATTGAATCCGAACTGTTTGGCCATGAGAAAGGCGCTTTTACCGGGGCG AATACCATCCGGCAGGGCCGTTTCGAGCAGGCTGACGGCGGCACGCTGTTTCTGGACGAA ATTGGCGATATGCCGCTGGATGTCCAGACTCGTCTGTTACGCGTGCTGGCTGACGGACAG TTCTACCGCGTGGGCGGGTACGCGCCGGTAAAAGTCGATGTGCGCATTATCGCCGCCACC CACCAGAACCTCGAACGACGCGTTCAGGAAGGGAAATTCCGCGAAGACCTGTTCCACCGC CTGAACGTGATTCGTATCCATCTTCCGCCGTTGCGTGAACGCCGTGAGGATATTCCGCGC CTGGCGCGCCATTTTTTGCAGGTCGCCGCCCGTGAATTAGGCGTGGAAGCCAAATTATTA CATCCGGAAACCGAAACGGCGTTAACGCGCCTGGCATGGCCTGGTAACGTGCGTCAGTTA GAAAATACCTGCCGCTGGCTCACCGTCATGGCCGCCGGACAGGAGGTATTGATCCAGGAT TTACCGGGCGAACTGTTTGAAGCCTCGACGCCGGATAGCCCGTCCCACCTGCCGCCGGAT AGCTGGGCTACATTACTGGCACAATGGGCGGACCGCGCCTTGCGATCCGGTCATCAAAAC CTGCTTTCTGAAGCGCAGCCAGAACTGGAGAGAACGCTACTGACCACGGCATTACGCCAT ACGCAGGGTCATAAACAGGAAGCCGCCAGGCTGCTCGGTTGGGGGCGAAACACCCTAACG CGGAAGTTGAAAGAGCTGGGAATGGAGTAA PF02954 HTH_8 PF00072 Response_reg PF00158 Sigma54_activat function ATP binding function catalytic activity function nucleic acid binding function hydrolase activity, acting on acid anhydrides function hydrolase activity function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function nucleotide binding function pyrophosphatase activity function purine nucleotide binding function nucleoside-triphosphatase activity function adenyl nucleotide binding function transcription factor activity function two-component response regulator activity function signal transducer activity function DNA binding function binding process signal transduction process regulation of metabolism process cellular physiological process process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process regulation of transcription process regulation of transcription, DNA-dependent process two-component signal transduction system (phosphorelay) process nitrogen compound metabolism process detection of stimulus process cellular process process regulation of biological process process detection of stimulus during sensory perception process cell communication process regulation of physiological process process physiological process process nitrogen fixation "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alkyl Aryl Ethers Amino Fatty Acids Isoxazoles Organic Phosphonic Acids Enolates Polyamines Carboxylic Acids Monoalkylamines alkyl aryl ether phosphonic acid isoxazole phosphonic acid derivative azole polyamine enolate carboxylic acid ether amine primary aliphatic amine primary amine organonitrogen compound logP -0.87 ALOGPS logS -2.7 ALOGPS Water Solubility 6.57e-01 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid ChemAxon Molecular Weight 322.2515 ChemAxon Monoisotopic Weight 322.092987484 ChemAxon SMILES CC(C)(C)C1=C(C[C@H](N)C(O)=O)C(OCP(O)(O)=O)=NO1 ChemAxon Molecular Formula C11H19N2O7P ChemAxon InChI InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1 ChemAxon InChIKey InChIKey=AGSOOCUNMTYPSE-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 156.11 ChemAxon Refractivity 72.46 ChemAxon Polarizability 29.49 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.27 ChemAxon pKa (strongest basic) 9.15 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447249 PubChem Substance 46507382 ChemSpider 3806258 PDB AT1 BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity process physiological process process cellular physiological process process transport process ion transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Acyloins Secondary Alcohols 1,2-Diols Ketones Thioethers Enolates Carboxylic Acids Primary Alcohols Polyamines Aldehydes Monoalkylamines acyloin ketone 1,2-diol secondary alcohol polyol thioether polyamine carboxylic acid primary alcohol enolate amine primary amine alcohol primary aliphatic amine carbonyl group aldehyde organonitrogen compound logP -2.6 ALOGPS logS -1.1 ALOGPS Water Solubility 2.13e+01 g/l ALOGPS logP -4.6 ChemAxon IUPAC Name (2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid ChemAxon Molecular Weight 267.299 ChemAxon Monoisotopic Weight 267.077657971 ChemAxon SMILES N[C@@H](CCSC[C@H](O)[C@H](O)C(=O)CO)C(O)=O ChemAxon Molecular Formula C9H17NO6S ChemAxon InChI InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7-,8+/m0/s1 ChemAxon InChIKey InChIKey=QFXXRJSDEMCBPH-APQOSEDMSA-N ChemAxon Polar Surface Area (PSA) 141.08 ChemAxon Refractivity 61.13 ChemAxon Polarizability 26.56 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 9.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936914 PubChem Substance 46508110 PDB KRI BE0001497 S-ribosylhomocysteine lyase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown S-ribosylhomocysteine lyase Signal transduction mechanisms Involved in the synthesis of autoinducer 2 (AI-2) which is secreted by bacteria and is used to communicate both the cell density and the metabolic potential of the environment. The regulation of gene expression in response to changes in cell density is called quorum sensing. Catalyzes the transformation of S-ribosylhomocysteine (RHC) to homocysteine (HC) and 4,5- dihydroxy-2,3-pentadione (DPD) luxS None 5.25 17714.0 Bacillus subtilis (strain 168) GenBank Gene Database AF008220 GenBank Protein Database 2293157 UniProtKB O34667 UniProt Accession LUXS_BACSU AI-2 synthesis protein Autoinducer-2 production protein luxS EC 4.4.1.21 >S-ribosylhomocysteine lyase MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLL AFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPA ANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG >474 bp ATGCCTTCAGTAGAAAGTTTTGAGCTTGATCATAATGCGGTTGTTGCTCCATATGTAAGA CATTGCGGCGTGCATAAAGTGGGAACAGACGGCGTTGTAAATAAATTTGACATTCGTTTT TGCCAGCCAAATAAACAGGCGATGAAGCCTGACACCATTCACACACTCGAGCATTTGCTC GCGTTTACGATTCGTTCTCACGCTGAGAAATACGATCATTTTGATATCATTGATATTTCT CCAATGGGCTGCCAGACAGGCTATTATCTAGTTGTGAGCGGAGAGCCGACATCAGCGGAA ATCGTTGATCTGCTTGAAGACACAATGAAGGAAGCGGTAGAGATTACAGAAATACCTGCT GCGAATGAAAAGCAGTGCGGCCAAGCGAAGCTTCATGATCTGGAAGGCGCTAAACGTTTA ATGCGTTTCTGGCTTTCACAGGATAAAGAAGAATTGCTAAAAGTATTTGGCTAA PF02664 LuxS process regulation of transcription process regulation of transcription, DNA-dependent process regulation of transcription by pheromones process quorum sensing process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Aminopyridines and Derivatives Polyols Ketones Enolates Enols Polyamines Carboxylic Acids Monoalkylamines Hydrazines and Derivatives aminopyridine pyridine ketone polyol enol carboxylic acid enolate polyamine primary aliphatic amine hydrazine derivative amine primary amine carbonyl group organonitrogen compound logP -1.3 ALOGPS logS -2.4 ALOGPS Water Solubility 1.12e+00 g/l ALOGPS logP -5 ChemAxon IUPAC Name (2S)-2-amino-3-[(1S)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[(1S)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid ChemAxon Molecular Weight 304.3012 ChemAxon Monoisotopic Weight 304.11715502 ChemAxon SMILES N[C@@H](C[C@H]1C=C(NNC2=CC=CC=N2)C(O)=CC1=O)C(O)=O ChemAxon Molecular Formula C14H16N4O4 ChemAxon InChI InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9-/m0/s1 ChemAxon InChIKey InChIKey=AZUQIXJQZOMXAS-IUCAKERBSA-N ChemAxon Polar Surface Area (PSA) 137.57 ChemAxon Refractivity 92.82 ChemAxon Polarizability 29.86 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.63 ChemAxon pKa (strongest basic) 9.65 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936179 PubChem Substance 46505493 ChemSpider 2538105 PDB PAQ BE0001222 Primary amine oxidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Primary amine oxidase Secondary metabolites biosynthesis, transport and catabolism The enzyme prefers aromatic over aliphatic amines tynA Periplasm None 5.71 84379.0 Escherichia coli (strain K12) GenBank Gene Database D23670 GenBank Protein Database 809499 UniProtKB P46883 UniProt Accession AMO_ECOLI 2- phenylethylamine oxidase Copper amine oxidase precursor EC 1.4.3.6 Tyramine oxidase >Copper amine oxidase precursor MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK >2274 bp ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 PF07833 Cu_amine_oxidN1 function binding function ion binding function cation binding function transition metal ion binding function copper ion binding "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Benzene and Substituted Derivatives Azomethines Polyols Ketones Carboxylic Acids Enolates Polyamines Enols Monoalkylamines benzene azomethine polyol ketone enolate carboxylic acid polyamine enol organonitrogen compound amine primary amine primary aliphatic amine carbonyl group logP -1 ALOGPS logS -3.3 ALOGPS Water Solubility 1.66e-01 g/l ALOGPS logP -0.83 ChemAxon IUPAC Name (2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid ChemAxon Molecular Weight 328.3624 ChemAxon Monoisotopic Weight 328.142307138 ChemAxon SMILES N[C@@H](C[C@@H]1C\C(=N\[C@@H]2C[C@H]2C2=CC=CC=C2)C(O)=CC1=O)C(O)=O ChemAxon Molecular Formula C18H20N2O4 ChemAxon InChI InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15-/t11-,12+,13+,14-/m1/s1 ChemAxon InChIKey InChIKey=QDTWKLJWNHRCPJ-WGCYKYFSSA-N ChemAxon Polar Surface Area (PSA) 112.98 ChemAxon Refractivity 89.25 ChemAxon Polarizability 34.94 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.88 ChemAxon pKa (strongest basic) 9.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936181 PubChem Substance 46505620 ChemSpider 21239406 PDB TYT BE0001222 Primary amine oxidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Primary amine oxidase Secondary metabolites biosynthesis, transport and catabolism The enzyme prefers aromatic over aliphatic amines tynA Periplasm None 5.71 84379.0 Escherichia coli (strain K12) GenBank Gene Database D23670 GenBank Protein Database 809499 UniProtKB P46883 UniProt Accession AMO_ECOLI 2- phenylethylamine oxidase Copper amine oxidase precursor EC 1.4.3.6 Tyramine oxidase >Copper amine oxidase precursor MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK >2274 bp ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 PF07833 Cu_amine_oxidN1 function binding function ion binding function cation binding function transition metal ion binding function copper ion binding "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Beta Hydroxy Acids and Derivatives Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Secondary Alcohols Enolates Carboxylic Acids Dialkylamines Polyamines beta-hydroxy acid hydroxy acid pyridine phosphoric acid ester organic phosphate polyol secondary alcohol polyamine carboxylic acid secondary amine enolate secondary aliphatic amine organonitrogen compound amine alcohol logP -1.9 ALOGPS logS -2.4 ALOGPS Water Solubility 1.52e+00 g/l ALOGPS logP -5.3 ChemAxon IUPAC Name (2R,3R)-3-hydroxy-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid ChemAxon Traditional IUPAC Name (2R,3R)-3-hydroxy-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid ChemAxon Molecular Weight 350.2616 ChemAxon Monoisotopic Weight 350.087902106 ChemAxon SMILES C[C@@H](O)[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C12H19N2O8P ChemAxon InChI InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m1/s1 ChemAxon InChIKey InChIKey=IZWQBQLGLAKRMN-GMSGAONNSA-N ChemAxon Polar Surface Area (PSA) 169.44 ChemAxon Refractivity 77.95 ChemAxon Polarizability 31.5 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1 ChemAxon pKa (strongest basic) 9.51 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 17754202 PubChem Substance 46507120 PDB TLP BE0002839 L-allo-threonine aldolase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown L-allo-threonine aldolase Involved in lyase activity TM_1744 None 6.68 37575.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9X266 UniProt Accession Q9X266_THEMA >L-allo-threonine aldolase MIDLRSDTVTKPTEEMRKAMAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTM GNQVSIMAHTQRGDEVILEADSHIFWYEVGAMAVLSGVMPHPVPGKNGAMDPDDVRKAIR PRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASG VPVKEYAGYADSVMFCLSKGLCAPVGSVVVGDRDFIERARKARKMLGGGMRQAGVLAAAG IIALTKMVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNMVILRTDNLKVNAHGFIEAL RNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS >1032 bp ATGATCGATCTCAGGTCCGACACCGTTACAAAACCAACAGAAGAGATGAGAAAAGCCATG GCACAGGCTGAGGTGGGAGACGATGTGTACGGAGAAGATCCAACCATCAACGAACTCGAA AGGCTCGCCGCAGAGACCTTTGGAAAGGAAGCGGCTCTCTTTGTACCCTCCGGCACCATG GGAAATCAAGTGAGCATAATGGCTCACACCCAGAGGGGCGATGAAGTGATACTGGAGGCA GACAGCCACATCTTCTGGTACGAGGTCGGAGCCATGGCGGTTCTCTCCGGAGTCATGCCC CATCCTGTACCTGGAAAAAATGGAGCCATGGACCCCGATGATGTGAGGAAGGCCATAAGA CCCAGAAACATACACTTCCCCAGAACTTCGCTCATTGCCATCGAAAACACACACAACCGT TCCGGTGGAAGAGTGGTCCCGCTTGAAAACATAAAAGAGATTTGCACGATAGCCAAAGAA CACGGCATAAACGTTCACATAGATGGTGCGAGGATCTTCAACGCCTCAATCGCTTCAGGT GTTCCCGTGAAGGAGTACGCCGGGTACGCCGATTCCGTGATGTTCTGTCTTTCAAAAGGT CTCTGCGCACCCGTCGGTTCGGTGGTTGTAGGAGACAGGGACTTCATAGAAAGAGCGAGA AAGGCGAGAAAGATGCTCGGTGGAGGGATGAGACAGGCAGGTGTTCTCGCTGCCGCTGGA ATAATCGCCTTGACAAAGATGGTAGATCGATTGAAAGAAGATCATGAAAACGCCAGATTT CTCGCCCTGAAGTTGAAAGAAATAGGGTACTCCGTGAATCCCGAAGATGTGAAAACCAAC ATGGTGATTCTGAGGACCGACAACCTGAAGGTGAACGCGCACGGGTTCATAGAAGCGCTC AGAAACAGCGGGGTGCTCGCGAACGCCGTATCCGACACGGAGATCAGACTGGTAACCCAC AAAGACGTTTCAAGAAACGACATAGAAGAGGCTCTGAACATCTTCGAAAAACTCTTCAGA AAATTCTCCTGA PF01212 Beta_elim_lyase function catalytic activity function lyase activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Beta Hydroxy Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Secondary Alcohols Enolates Polyamines Carboxylic Acids Monoalkylamines beta-hydroxy acid hydroxy acid organic phosphate phosphoric acid ester secondary alcohol carboxylic acid enolate polyamine alcohol organonitrogen compound primary amine primary aliphatic amine amine logP -2.4 ALOGPS logS -0.98 ALOGPS Water Solubility 2.27e+01 g/l ALOGPS logP -3.9 ChemAxon IUPAC Name (2S,3R)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid ChemAxon Traditional IUPAC Name (2S,3R)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid ChemAxon Molecular Weight 215.0985 ChemAxon Monoisotopic Weight 215.019488191 ChemAxon SMILES N[C@@H]([C@@H](O)COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C4H10NO7P ChemAxon InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1 ChemAxon InChIKey InChIKey=FKHAKIJOKDGEII-HRFVKAFMSA-N ChemAxon Polar Surface Area (PSA) 150.31 ChemAxon Refractivity 38.88 ChemAxon Polarizability 16.89 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.31 ChemAxon pKa (strongest basic) 8.93 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936437 PubChem Substance 46505076 ChemSpider 982 PDB 4TP BE0001581 4-hydroxythreonine-4-phosphate dehydrogenase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 4-hydroxythreonine-4-phosphate dehydrogenase Coenzyme transport and metabolism Catalyzes the NAD-dependent oxidation of 4- (phosphohydroxy)-L-threonine (HTP) into 2-amino-3-oxo-4- (phosphohydroxy)butyric acid which spontaneously decarboxylate to form 1-amino-3-(phosphohydroxy)propan-2-one (3-amino-2-oxopropyl phosphate) pdxA Cytoplasm (Probable) None 6.28 35114.0 Escherichia coli (strain K12) GenBank Gene Database M68521 GenBank Protein Database 147119 UniProtKB P19624 UniProt Accession PDXA_ECOLI 4- (phosphohydroxy)-L-threonine dehydrogenase EC 1.1.1.262 >4-hydroxythreonine-4-phosphate dehydrogenase MVKTQRVVITPGEPAGIGPDLVVQLAQREWPVELVVCADATLLTNRAAMLGLPLTLRPYS PNSPAQPQTAGTLTLLPVALRAPVTAGQLAVENGHYVVETLARACDGCLNGEFAALITGP VHKGVINDAGIPFTGHTEFFEERSQAKKVVMMLATEELRVALATTHLPLRDIADAITPAL LHEVIAILHHDLRTKFGIAEPRILVCGLNPHAGEGGHMGTEEIDTIIPVLNELRAQGMKL NGPLPADTLFQPKYLDNADAVLAMYHDQGLPVLKYQGFGRGVNITLGLPFIRTSVDHGTA LELAGRGKADVGSFITALNLAIKMIVNTQ >990 bp ATGGTTAAAACCCAACGTGTTGTGATCACTCCCGGCGAGCCCGCCGGGATTGGCCCGGAC TTAGTTGTCCAGCTTGCACAGCGTGAGTGGCCGGTCGAACTGGTTGTTTGTGCCGATGCC ACTCTCCTTACCAACCGGGCAGCGATGCTCGGTTTGCCGCTCACCCTCCGCCCTTATTCC CCCAACTCCCCTGCACAACCGCAAACTGCGGGCACATTAACGCTACTTCCTGTCGCGCTA CGTGCACCTGTCACTGCGGGGCAGTTAGCGGTTGAAAATGGGCATTATGTGGTGGAAACG CTGGCGCGAGCGTGCGATGGTTGTCTGAACGGCGAATTTGCCGCGCTGATCACAGGTCCG GTGCATAAAGGCGTTATTAACGACGCTGGCATTCCTTTTACCGGTCATACCGAGTTTTTC GAAGAGCGTTCGCAGGCGAAAAAGGTGGTGATGATGCTGGCGACCGAAGAACTTCGCGTG GCGCTGGCAACGACGCATTTACCGCTGCGCGATATCGCAGACGCTATCACCCCTGCACTT TTGCACGAAGTGATTGCTATTTTGCATCACGATTTGCGGACCAAATTTGGTATTGCCGAA CCGCGCATTCTGGTCTGCGGGCTGAATCCGCACGCGGGCGAAGGCGGTCATATGGGTACG GAAGAGATAGACACCATTATTCCGGTGCTCAATGAGCTGCGGGCGCAGGGGATGAAACTC AACGGGCCGCTGCCTGCCGATACCCTGTTTCAGCCGAAATATCTTGATAACGCCGACGCC GTGCTGGCGATGTACCACGATCAGGGTCTTCCCGTGCTAAAATACCAGGGCTTCGGGCGC GGTGTGAACATTACGCTGGGCCTGCCCTTTATTCGCACATCAGTGGACCACGGCACCGCG CTTGAACTGGCGGGACGTGGCAAAGCCGATGTCGGCAGTTTTATTACGGCGCTTAATCTC GCCATCAAAATGATTGTTAACACCCAATGA PF04166 PdxA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Beta Hydroxy Acids and Derivatives Secondary Alcohols Enolates Polyamines Carboxylic Acids Monoalkylamines beta-hydroxy acid hydroxy acid secondary alcohol enolate polyamine carboxylic acid amine organonitrogen compound primary aliphatic amine alcohol primary amine logP -2.5 ALOGPS logS 0.17 ALOGPS Water Solubility 2.17e+02 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name (2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid ChemAxon Traditional IUPAC Name β-hydroxyleucine ChemAxon Molecular Weight 147.1723 ChemAxon Monoisotopic Weight 147.089543287 ChemAxon SMILES CC(C)[C@H](O)[C@H](N)C(O)=O ChemAxon Molecular Formula C6H13NO3 ChemAxon InChI InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=ZAYJDMWJYCTABM-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 35.46 ChemAxon Polarizability 15.05 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.44 ChemAxon pKa (strongest basic) 8.99 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6994741 PubChem Substance 46505899 PDB HLU "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Beta Keto-Acids and Derivatives Ketones Polyamines Enolates Carboxylic Acids Monoalkylamines Keto Acids and Derivatives beta-keto acid keto acid ketone carboxylic acid enolate polyamine organonitrogen compound primary amine primary aliphatic amine carbonyl group amine logP -2.6 ALOGPS logS 0.25 ALOGPS Water Solubility 2.06e+02 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name (2S)-2-amino-3-oxobutanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-oxobutanoic acid ChemAxon Molecular Weight 117.1033 ChemAxon Monoisotopic Weight 117.042593095 ChemAxon SMILES CC(=O)[C@H](N)C(O)=O ChemAxon Molecular Formula C4H7NO3 ChemAxon InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 ChemAxon InChIKey InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 25.53 ChemAxon Polarizability 10.47 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 7.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 40673 PubChem Compound 440033 PubChem Substance 46508458 PDB AKB BE0002049 2-amino-3-ketobutyrate coenzyme A ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-amino-3-ketobutyrate coenzyme A ligase Coenzyme transport and metabolism Acetyl-CoA + glycine = CoA + 2-amino-3- oxobutanoate kbl None 5.83 43118.0 Escherichia coli (strain K12) GenBank Gene Database X06690 UniProtKB P0AB77 UniProt Accession KBL_ECOLI AKB ligase EC 2.3.1.29 Glycine acetyltransferase >2-amino-3-ketobutyrate coenzyme A ligase MRGEFYQQLTNDLETARAEGLFKEERIITSAQQADITVADGSHVINFCANNYLGLANHPD LIAAAKAGMDSHGFGMASVRFICGTQDSHKELEQKLAAFLGMEDAILYSSCFDANGGLFE TLLGAEDAIISDALNHASIIDGVRLCKAKRYRYANNDMQELEARLKEAREAGARHVLIAT DGVFSMDGVIANLKGVCDLADKYDALVMVDDSHAVGFVGENGRGSHEYCDVMGRVDIITG TLGKALGGASGGYTAARKEVVEWLRQRSRPYLFSNSLAPAIVAASIKVLEMVEAGSELRD RLWANARQFREQMSAAGFTLAGADHAIIPVMLGDAVVAQKFARELQKEGIYVTGFFYPVV PKGQARIRTQMSAAHTPEQITRAVEAFTRIGKQLGVIA PF00155 Aminotran_1_2 function transferase activity function acetyltransferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function transferase activity, transferring nitrogenous groups function C-acetyltransferase activity function glycine C-acetyltransferase activity function catalytic activity process metabolism process biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Boronic Acids Polyols Carboxylic Acids Enolates Polyamines Organoboron Compounds Monoalkylamines boronic acid boronic acid derivative polyol carboxylic acid polyamine enolate amine primary amine organic metalloid moeity primary aliphatic amine organonitrogen compound organoboron compound logP -2.9 ALOGPS logS -1.9 ALOGPS Water Solubility 2.83e+00 g/l ALOGPS logP -5 ChemAxon IUPAC Name [(5S)-5-amino-5-carboxypentyl]trihydroxyboranuide ChemAxon Traditional IUPAC Name [(5S)-5-amino-5-carboxypentyl]trihydroxyboranuide ChemAxon Molecular Weight 191.998 ChemAxon Monoisotopic Weight 192.104328061 ChemAxon SMILES N[C@@H](CCCC[B-](O)(O)O)C(O)=O ChemAxon Molecular Formula C6H15BNO5 ChemAxon InChI InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1 ChemAxon InChIKey InChIKey=BLVGFZFOWWBCCZ-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 124.01 ChemAxon Refractivity 40.88 ChemAxon Polarizability 19.64 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.9 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 40520 PubChem Compound 444965 PubChem Substance 46506382 ChemSpider 1429 PDB ABH BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Branched Fatty Acids Unsaturated Fatty Acids Dicarboxylic Acids and Derivatives Enones Polyols Polyamines Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative enone polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS -0.93 ALOGPS Water Solubility 2.20e+01 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name (2S)-2-amino-6-methylideneheptanedioic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-6-methylideneheptanedioic acid ChemAxon Molecular Weight 187.1931 ChemAxon Monoisotopic Weight 187.084457909 ChemAxon SMILES N[C@@H](CCCC(=C)C(O)=O)C(O)=O ChemAxon Molecular Formula C8H13NO4 ChemAxon InChI InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1 ChemAxon InChIKey InChIKey=SGAIRWMSXVAPOO-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 44.87 ChemAxon Polarizability 18.62 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.16 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445478 PubChem Substance 46508095 PDB 2NP BE0001593 Meso-diaminopimelate D-dehydrogenase Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Meso-diaminopimelate D-dehydrogenase Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor Meso-2,6-diaminoheptanedioate + H(2)O + NADP(+) = L-2-amino-6-oxoheptanedioate + NH(3) + NADPH ddh None 5.19 35200.0 Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) GenBank Gene Database Y00151 GenBank Protein Database 40493 UniProtKB P04964 UniProt Accession DAPDH_CORGL EC 1.4.1.16 >Meso-diaminopimelate D-dehydrogenase MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVD VLFLCMGSATDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWD PGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKAR RGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHT GMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVL EVAPYLLSPENLDDLIARDV >963 bp ATGACCAACATCCGCGTAGCTATCGTGGGCTACGGAAACCTGGGACGCAGCGTCGAAAAG CTTATTGCCAAGCAGCCCGACATGGACCTTGTAGGAATCTTCTCGCGCCGGGCCACCCTC GACACAAAGACGCCAGTCTTTGATGTCGCCGACGTGGACAAGCACGCCGACGACGTGGAC GTGCTGTTCCTGTGCATGGGCTCCGCCACCGACATCCCTGAGCAGGCACCAAAGTTCGCG CAGTTCGCCTGCACCGTAGACACCTACGACAACCACCGCGACATCCCACGCCACCGCCAG GTCATGAACGAAGCCGCCACCGCAGCCGGCAACGTTGCACTGGTCTCTACCGGCTGGGAT CCAGGAATGTTCTCCATCAACCGCGTCTACGCAGCGGCAGTCTTAGCCGAGCACCAGCAG CACACCTTCTGGGGCCCAGGTTTGTCACAGGGCCACTCCGATGCTTTGCGACGCATCCCT GGCGTTCAAAAGGCAGTCCAGTACACCCTCCCATCCGAAGACGCCCTGGAAAAGGCCCGC CGCGGCGAAGCCGGCGACCTTACCGGAAAGCAAACCCACAAGCGCCAATGCTTCGTGGTT GCCGACGCGGCCGATCACGAGCGCATCGAAAACGACATCCGCACCATGCCTGATTACTTC GTTGGCTACGAAGTCGAAGTCAACTTCATCGACGAAGCAACCTTCGACTCCGAGCACACC GGCATGCCACACGGTGGCCACGTGATTACCACCGGCGACACCGGTGGCTTCAACCACACC GTGGAATACATCCTCAAGCTGGACCGAAACCCAGATTTCACCGCTTCCTCACAGATCGCT TTCGGTCGCGCAGCTCACCGCATGAAGCAGCAGGGCCAAAGCGGAGCTTTCACCGTCCTC GAAGTTGCTCCATACCTGCTCTCCCCAGAGAACTTGGACGATCTGATCGCACGCGACGTC TAA PF01118 Semialdhyde_dh component cell component intracellular component cytoplasm function oxidoreductase activity function cofactor binding function coenzyme binding function binding function catalytic activity function NAD binding function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor process amino acid metabolism process amino acid and derivative metabolism process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Carboxylic Acids Enolates Polyamines Alpha-hydrogen Aldehydes alpha-hydrogen aldehyde enolate carboxylic acid polyamine organonitrogen compound amine aldehyde logP -1.1 ALOGPS logS -0.85 ALOGPS Water Solubility 2.37e+01 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name (1S)-1-carboxy-4-oxobutan-1-aminium ChemAxon Traditional IUPAC Name glutamyl group ChemAxon Molecular Weight 132.1378 ChemAxon Monoisotopic Weight 132.066068191 ChemAxon SMILES [NH3+][C@@H](CCC=O)C(O)=O ChemAxon Molecular Formula C5H10NO3 ChemAxon InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1 ChemAxon InChIKey InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-O ChemAxon Polar Surface Area (PSA) 82.01 ChemAxon Refractivity 41.66 ChemAxon Polarizability 12.87 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.12 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5288620 PubChem Substance 46506024 PDB ILG "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dialkylamines Enolates Carboxylic Acids Polyamines carboxylic acid enolate secondary aliphatic amine polyamine secondary amine amine organonitrogen compound logP -1.4 ALOGPS logS -0.62 ALOGPS Water Solubility 3.50e+01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (2R)-4-methyl-2-(methylamino)pentanoic acid ChemAxon Traditional IUPAC Name N-methylleucine ChemAxon Molecular Weight 145.1995 ChemAxon Monoisotopic Weight 145.110278729 ChemAxon SMILES CN[C@H](CC(C)C)C(O)=O ChemAxon Molecular Formula C7H15NO2 ChemAxon InChI InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1 ChemAxon InChIKey InChIKey=XJODGRWDFZVTKW-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 38.95 ChemAxon Polarizability 16.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.42 ChemAxon pKa (strongest basic) 10.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6951123 PubChem Substance 46504834 PDB MLE BE0000934 C-X-C motif chemokine 10 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown C-X-C motif chemokine 10 Involved in chemokine activity Chemotactic for monocytes and T-lymphocytes. Binds to CXCR3 CXCL10 4q21 Secreted protein None 10.62 10881.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10637 GenAtlas CXCL10 GeneCards CXCL10 GenBank Gene Database X02530 GenBank Protein Database 33918 UniProtKB P02778 UniProt Accession CXL10_HUMAN 10 kDa interferon- gamma-induced protein CXCL10 Gamma-IP10 IP-10 Small inducible cytokine B10 precursor >Small inducible cytokine B10 precursor MNQTAILICCLIFLTLSGIQGVPLSRTVRCTCISISNQPVNPRSLEKLEIIPASQFCPRV EIIATMKKKGEKRCLNPESKAIKNLLKAVSKERSKRSP >297 bp ATGAATCAAACTGCGATTCTGATTTGCTGCCTTATCTTTCTGACTCTAAGTGGCATTCAA GGAGTACCTCTCTCTAGAACCGTACGCTGTACCTGCATCAGCATTAGTAATCAACCTGTT AATCCAAGGTCTTTAGAAAAACTTGAAATTATTCCTGCAAGCCAATTTTGTCCACGTGTT GAGATCATTGCTACAATGAAAAAGAAGGGTGAGAAGAGATGTCTGAATCCAGAATCGAAG GCCATCAAGAATTTACTGAAAGCAGTTAGCAAGGAAATGTCTAAAAGATCTCCTTAA PF00048 IL8 component extracellular region function chemokine activity function signal transducer activity function receptor binding function cytokine activity process response to biotic stimulus process defense response process immune response process response to stimulus "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Hemiacetals Polyols Polyamines Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative polyol hemiacetal ether enolate polyamine carboxylic acid amine primary amine primary aliphatic amine alcohol organonitrogen compound logP -4.2 ALOGPS logS -0.92 ALOGPS Water Solubility 2.81e+01 g/l ALOGPS logP -6.3 ChemAxon IUPAC Name (2R,3S)-2-amino-3-[(1S,3S)-3-amino-3-carboxy-1-hydroxypropoxy]butanoic acid ChemAxon Traditional IUPAC Name threonine-aspartic ester ChemAxon Molecular Weight 236.2224 ChemAxon Monoisotopic Weight 236.100836254 ChemAxon SMILES C[C@H](O[C@H](O)C[C@H](N)C(O)=O)[C@@H](N)C(O)=O ChemAxon Molecular Formula C8H16N2O6 ChemAxon InChI InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-,6+/m0/s1 ChemAxon InChIKey InChIKey=VCAYFLVMRCFGDV-OMMKOOBNSA-N ChemAxon Polar Surface Area (PSA) 156.1 ChemAxon Refractivity 50.47 ChemAxon Polarizability 21.89 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.62 ChemAxon pKa (strongest basic) 9.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936226 PubChem Substance 46508943 ChemSpider 3670276 PDB AEI BE0001351 L-asparaginase 2 Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown L-asparaginase 2 Amino acid transport and metabolism L-asparagine + H(2)O = L-aspartate + NH(3) ansB Periplasm None 6.29 36851.0 Escherichia coli (strain K12) GenBank Gene Database M34277 GenBank Protein Database 146597 UniProtKB P00805 UniProt Accession ASPG2_ECOLI Colaspase EC 3.5.1.1 L- asparagine amidohydrolase II L-ASNase II L-asparaginase 2 precursor L-asparaginase II >L-asparaginase 2 precursor MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNA VPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYF LDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGR DVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVY NYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGAT TQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY >1047 bp ATGGAGTTTTTCAAAAAGACGGCACTTGCCGCACTGGTTATGGGTTTTAGTGGTGCAGCA TTGGCATTACCCAATATCACCATTTTAGCAACCGGCGGGACCATTGCCGGTGGTGGTGAC TCCGCAACCAAATCTAACTACACAGTGGGTAAAGTTGGCGTAGAAAATCTGGTTAATGCG GTGCCGCAACTAAAAGACATTGCGAACGTTAAAGGCGAGCAGGTAGTGAATATCGGCTCC CAGGACATGAACGATAATGTCTGGCTGACACTGGCGAAAAAAATTAACACCGACTGCGAT AAGACCGACGGCTTCGTCATTACCCACGGTACCGACACGATGGAAGAAACTGCTTACTTC CTCGACCTGACGGTGAAATGCGACAAACCGGTGGTGATGGTCGGCGCAATGCGTCCGTCC ACGTCTATGAGCGCAGACGGTCCATTCAACCTGTATAACGCGGTAGTGACCGCAGCTGAT AAAGCCTCCGCCAACCGTGGCGTGCTGGTAGTGATGAATGACACCGTGCTTGATGGCCGT GACGTCACCAAAACCAACACCACCGACGTAGCGACCTTCAAGTCTGTTAACTACGGTCCT CTGGGTTACATTCACAACGGTAAGATTGACTACCAGCGTACCCCGGCACGTAAGCATACC AGCGACACGCCATTCGATGTCTCTAAGCTGAATGAACTGCCGAAAGTCGGCATTGTTTAT AACTACGCTAACGCATCCGATCTTCCGGCTAAAGCACTGGTAGATGCGGGCTATGATGGC ATCGTTAGCGCTGGTGTGGGTAACGGCAACCTGTATAAATCTGTGTTCGACACGCTGGCG ACCGCCGCGAAAACCGGTACTGCAGTCGTGCGTTCTTCCCGCGTACCGACGGGCGCTACC ACTCAGGATGCCGAAGTGGATGATGCGAAATACGGCTTCGTCGCCTCTGGCACGCTGAAC CCGCAAAAAGCGCGCGTTCTGCTGCAACTGGCTCTGACGCAAACCAAAGATCCGCAGCAG ATCCAGCAGATCTTCAATCAGTACTAA PF00710 Asparaginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function asparaginase activity function catalytic activity process aspartate family amino acid metabolism process asparagine metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyamines Enolates Carboxylic Acids Carboxylic Acid Salts Monoalkylamines Alcohols and Polyols succinic_acid dicarboxylic acid derivative enolate carboxylic acid carboxylic acid salt polyamine amine primary amine primary aliphatic amine alcohol organonitrogen compound logP -3.2 ALOGPS logS 0.39 ALOGPS Water Solubility 3.72e+02 g/l ALOGPS logP -3.5 ChemAxon IUPAC Name (2R)-2-amino-3-carboxypropanoate ChemAxon Traditional IUPAC Name L-iso-aspartate ChemAxon Molecular Weight 132.0947 ChemAxon Monoisotopic Weight 132.029682685 ChemAxon SMILES N[C@H](CC(O)=O)C([O-])=O ChemAxon Molecular Formula C4H6NO4 ChemAxon InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 ChemAxon InChIKey InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-M ChemAxon Polar Surface Area (PSA) 103.45 ChemAxon Refractivity 37.37 ChemAxon Polarizability 10.92 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.7 ChemAxon pKa (strongest basic) 9.61 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 12049686 PubChem Substance 46507492 PDB ASI BE0001291 UDP-N-acetylglucosamine 1-carboxyvinyltransferase Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylglucosamine 1-carboxyvinyltransferase Cell wall/membrane/envelope biogenesis Cell wall formation. Adds enolpyruvyl to UDP-N- acetylglucosamine. Target for the antibiotic phosphomycin murA Cytoplasm (Probable) None 5.92 44777.0 Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) GenBank Gene Database Z11835 GenBank Protein Database 41344 UniProtKB P33038 UniProt Accession MURA_ENTCC EC 2.5.1.7 Enoylpyruvate transferase EPT UDP-N-acetylglucosamine enolpyruvyl transferase >UDP-N-acetylglucosamine 1-carboxyvinyltransferase MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQL GTKVERNGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGAR PVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTT IIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLV AAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHP AFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESNTVICHGVEKL SGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE >1260 bp ATGGATAAATTTCGTGTACAGGGGCCGACGCGCCTCCAGGGCGAAGTCACAATTTCTGGC GCGAAAAACGCCGCGCTGCCGATCCTCTTTGCTGCGCTGCTCGCGGAAGAGCCGGTAGAA ATTCAGAACGTACCGAAGCTGAAAGATATCGACACCACCATGAAGCTGCTCACCCAGTTG GGGACGAAAGTCGAGCGTAATGGCTCCGTCTGGATCGATGCCAGCAACGTGAACAACTTC TCAGCACCGTACGACCTGGTGAAAACCATGCGTGCATCCATCTGGGCGCTTGGCCCGCTG GTAGCGCGTTTTGGTCAGGGACAGGTGTCACTGCCTGGTGGTTGCGCCATTGGCGCGCGT CCTGTTGACCTGCATATCTTCGGTCTGGAGAAGCTGGGCGCGGAGATCAAACTGGAAGAA GGTTACGTTAAAGCGTCCGTTAATGGCCGCCTGAAAGGCGCACACATTGTCATGGATAAA GTGAGCGTTGGCGCAACCGTCACCATTATGTCCGCGGCAACGCTGGCAGAAGGTACCACC ATTATCGAAAACGCCGCGCGCGAGCCGGAAATTGTGGATACTGCCAACTTCCTCGTGGCG CTGGGTGCAAAAATCTCTGGCCAGGGTACCGATCGCATCACCATTGAAGGCGTTGAGCGT CTGGGGGGCGGTGTGTATCGCGTTCTGCCAGACCGTATTGAAACCGGGACTTTCCTGGTG GCTGCGGCCATTTCTGGCGGCAAGATTGTTTGCCGTAATGCGCAGCCTGACACCCTGGAT GCGGTGCTGGCGAAGCTGCGTGAAGCGGGTGCGGATATCGAAACCGGTGAAGACTGGATC AGCCTTGATATGCACGGTAAACGTCCAAAAGCGGTAACCGTTCGCACGGCGCCGCATCCG GCATTCCCGACCGATATGCAGGCTCAGTTCACGCTGCTGAACCTGGTGGCAGAAGGTACC GGTGTGATCACCGAGACTATCTTCGAGAACCGCTTCATGCACGTACCGGAGCTGATCCGT ATGGGCGCACATGCAGAGATCGAAAGTAACACGGTGATTTGCCACGGTGTTGAGAAGCTC TCCGGTGCGCAGGTTATGGCAACCGATCTGCGTGCGTCTGCGAGCCTGGTATTAGCGGGT TGTATCGCGGAAGGAACGACGGTTGTGGATCGTATCTACCACATCGATCGTGGTTACGAG CGTATTGAAGACAAACTGCGCGCGCTGGGTGCCAATATCGAGCGTGTGAAGGGCGAGTAA PF00275 EPSP_synthase function transferase activity function catalytic activity process metabolism process nitrogen compound metabolism process amine metabolism process amino sugar metabolism process UDP-N-acetylgalactosamine metabolism process UDP-N-acetylgalactosamine biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Carbamic Acids Polyamines Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative carbamic acid carbamic acid derivative polyol enolate carboxylic acid polyamine primary aliphatic amine primary amine amine organonitrogen compound logP -3.3 ALOGPS logS -1.1 ALOGPS Water Solubility 1.35e+01 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S)-2-amino-6-(carboxyamino)hexanoic acid ChemAxon Traditional IUPAC Name lysine nz-carboxylic acid ChemAxon Molecular Weight 190.1971 ChemAxon Monoisotopic Weight 190.095356946 ChemAxon SMILES N[C@@H](CCCCNC(O)=O)C(O)=O ChemAxon Molecular Formula C7H14N2O4 ChemAxon InChI InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 ChemAxon InChIKey InChIKey=PWIKLEYMFKCERQ-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 112.65 ChemAxon Refractivity 44.11 ChemAxon Polarizability 19.15 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.14 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 43575 PubChem Compound 17754054 PubChem Substance 46507407 PDB KCX BE0001725 D-hydantoinase Ralstonia pickettii # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-hydantoinase Nucleotide transport and metabolism 5,6-dihydrouracil + H(2)O = 3- ureidopropanoate hyuA Cytoplasmic None 5.93 49932.0 Ralstonia pickettii GenBank Gene Database AF320814 GenBank Protein Database 17224959 UniProtKB Q8VTT5 UniProt Accession HYDA_BURPI DHPase Dihydropyrimidinase EC 3.5.2.2 >D-hydantoinase MDIIIKNGTIVTADGISRADLGIKDGKITQIGGALGPAERTIDAAGRYVFPGGIDVHTHV ETVSFNTQSADTFATATVAAACGGTTTIVDFCQQDRGHSLAEAVAKWDGMAGGKSAIDYG YHIIVLDPTDSVIEELEVLPDLGITSFKVFMAYRGMNMIDDVTLLKTLDKAVKTGSLVMV HAENGDAADYLRDKFVAEGKTAPIYHALSRPPRVEAEATARALALAEIVNAPIYIVHVTC EESLEEVMRAKSRGVRALAETCTHYLYLTKEDLERPDFEGAKYVFTPPARAKKDHDVLWN ALRNGVFETVSSDHCSWLFKGHKDRGRNDFRAIPNGAPGVEERLMMVYQGVNEGRISLTQ FVELVATRPAKVFGMFPQKGTIAVGSDADIVLWDPEAEMVIEQTAMHNAMDYSSYEGHKV KGVPKTVLLRGKVIVDEGSYVGEPTDGKFLKRRKYKQ >1374 bp ATGGACATCATTATCAAAAACGGAACCATCGTGACCGCGGATGGCATTTCTCGCGCCGAT CTCGGGATCAAGGATGGCAAGATCACCCAGATCGGCGGCGCGCTCGGCCCAGCGGAGCGG ACGATCGACGCGGCCGGCCGCTACGTCTTTCCGGGCGGCATAGACGTTCACACGCATGTC GAAACGGTCAGCTTCAACACGCAGTCGGCCGACACGTTCGCAACAGCGACGGTCGCGGCC GCCTGTGGCGGAACGACAACCATCGTCGATTTCTGTCAGCAGGATCGCGGCCACAGCCTG GCGGAAGCCGTCGCCAAGTGGGACGGTATGGCCGGCGGCAAGTCGGCGATCGATTACGGC TACCACATCATCGTGCTCGACCCGACCGACAGCGTGATTGAGGAGCTGGAGGTGCTTCCC GATCTTGGCATTACCTCCTTCAAGGTCTTCATGGCCTATCGCGGCATGAACATGATCGAC GACGTGACGCTGCTGAAGACGCTCGACAAGGCGGTCAAGACCGGATCGCTCGTCATGGTG CACGCGGAAAACGGCGACGCCGCCGACTATCTGCGCGACAAGTTCGTGGCCGAGGGCAAA ACCGCGCCGATCTACCACGCGCTCAGCCGCCCGCCCCGGGTCGAAGCCGAGGCAACCGCG CGGGCCCTCGCCCTGGCCGAAATCGTCAACGCCCCGATCTACATAGTCCATGTGACCTGC GAGGAGTCCCTTGAGGAGGTGATGCGCGCAAAATCGCGAGGCGTCCGCGCTCTGGCGGAA ACCTGCACGCATTACCTTTACCTCACCAAGGAAGACCTGGAGCGGCCGGATTTCGAAGGT GCGAAATACGTTTTCACACCGCCGGCCCGCGCGAAGAAAGACCATGACGTTCTCTGGAAC GCACTCAGAAACGGTGTGTTCGAAACGGTTTCCTCCGACCATTGCTCCTGGCTCTTCAAG GGGCACAAGGACCGGGGCCGGAACGACTTTCGCGCCATCCCGAACGGCGCGCCGGGCGTC GAGGAACGGTTGATGATGGTCTATCAGGGCGTCAACGAAGGCCGGATTTCCCTTACCCAG TTCGTGGAACTGGTCGCCACGCGCCCGGCCAAGGTCTTCGGAATGTTTCCGCAAAAGGGG ACGATCGCGGTCGGTTCGGACGCCGACATCGTCCTTTGGGACCCCGAGGCCGAAATGGTG ATCGAACAGACCGCCATGCACAACGCCATGGATTACTCCTCCTACGAGGGACACAAGGTC AAGGGCGTGCCGAAGACGGTGCTCCTGCGTGGCAAGGTTATCGTCGACGAAGGTTCCTAT GTCGGCGAACCGACGGACGGGAAATTCCTGAAACGTCGCAAATACAAGCAGTAA PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0001733 Beta-lactamase OXA-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase OXA-1 Defense mechanisms and antibiotic degradation This is an oxacillin-hydrolyzing beta-lactamase bla Cytoplasmic None 8.62 30980.0 Escherichia coli GenBank Gene Database J02967 GenBank Protein Database 152064 UniProtKB P13661 UniProt Accession BLO1_ECOLX Beta-lactamase OXA-1 precursor EC 3.5.2.6 Penicillinase >Beta-lactamase OXA-1 precursor MKNTIHINFAIFLIIANIIYSSASASTDISTVASPLFEGTEGCFLLYDASTNAEIAQFNK AKCATQMAPDSTFKIALSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVV WVSQEITQKIRLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQIQFLR KIINHNLPVKNSAIENTIENMYLQDLDNSTKLYGKTGAGFTANRTLQNGWFEGFIISKSG HKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL >831 bp ATGAAAAACACAATACATATCAACTTCGCTATTTTTTTAATAATTGCAAATATTATCTAC AGCAGCGCCAGTGCATCAACAGATATCTCTACTGTTGCATCTCCATTATTTGAAGGAACT GAAGGTTGTTTTTTACTTTACGATGCATCCACAAACGCTGAAATTGCTCAATTCAATAAA GCAAAGTGTGCAACGCAAATGGCACCAGATTCAACTTTCAAGATCGCATTATCACTTATG GCATTTGATGCGGAAATAATAGATCAGAAAACCATATTCAAATGGGATAAAACCCCCAAA GGAATGGAGATCTGGAACAGCAATCATACACCAAAGACGTGGATGCAATTTTCTGTTGTT TGGGTTTCGCAAGAAATAACCCAAAAAATTAGATTAAATAAAATCAAGAATTATCTCAAA GATTTTGATTATGGAAATCAAGACTTCTCTGGAGATAAAGAAAGAAACAACGGATTAACA GAAGCATGGCTCGAAAGTAGCTTAAAAATTTCACCAGAAGAACAAATTCAATTCCTGCGT AAAATTATTAATCACAATCTCCCAGTTAAAAACTCAGCCATAGAAAACACCATAGAGAAC ATGTATCTACAAGATCTGGATAATAGTACAAAACTGTATGGGAAAACTGGTGCAGGATTC ACAGCAAATAGAACCTTACAAAACGGATGGTTTGAAGGGTTTATTATAAGCAAATCAGGA CATAAATATGTTTTTGTGTCCGCACTTACAGGAAACTTGGGGTCGAATTTAACATCAAGC ATAAAAGCCAAGAAAAATGCGATCACCATTCTAAACACACTAAATTTATAA PF00905 Transpeptidase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function catalytic activity function binding function drug binding function penicillin binding function hydrolase activity process cellular physiological process process cell organization and biogenesis process external encapsulating structure organization and biogenesis process drug metabolism process cell wall organization and biogenesis process antibiotic metabolism process cell wall organization and biogenesis (sensu Bacteria) process antibiotic catabolism process cell wall biosynthesis (sensu Bacteria) process metabolism process cellular metabolism process physiological process BE0001775 L-hydantoinase Arthrobacter aurescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown L-hydantoinase Nucleotide transport and metabolism Rather more predominant for the cleavage of aryl- than for alkyl-hydantoin derivatives. The stereoselectivity of this enzyme depends on the substrate used for bioconversion:strictly L-selective for the cleavage of D,L-5-indolylmethylhydantoin, but D-selective for the hydrolysis of D,L-methylthioethylhydantoin lhyD Cytoplasmic None 4.66 49597.0 Arthrobacter aurescens UniProtKB P81006 UniProt Accession HYDL_ARTAU EC 3.5.2.2 >Non-ATP-dependent L-selective hydantoinase MFDVIVKNCRLVSSDGITEADILVKDGKVAAISADTSDVEASRTIDAGGKFVMPGVVDEH VHIIDMDLKNRYGRFELDSESAAVGGITTIIEMPITFPPTTTLDAFLEKKKQAGQRLKVD FALYGGGVPGNLPEIRKMHDAGAVGFKSMMAASVPGMFDAVSDGELFEIFQEIAACGSVI VVHAENETIIQALQKQIKAAGGKDMAAYEASQPVFQENEAIQRALLLQKEAGCRLIVLHV SNPDGVELIHQAQSEGQDVHCESGPQYLNITTDDAERIGPYMKVAPPVRSAEMNIRLWEQ LENGLIDTLGSDHGGHPVEDKEPGWKDVWKAGNGALGLETSLPMMLTNGVNKGRLSLERL VEVMCEKPAKLFGIYPQKGTLQVGSDADLLILDLDIDTKVDASQFRSLHKYSPFDGMPVT GAPVLTMVRGTVVAEKGEVLVEQGFGQFVTRRNYEASK PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0001715 D-hydantoinase Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-hydantoinase Nucleotide transport and metabolism 5,6-dihydrouracil + H(2)O = 3- ureidopropanoate Cytoplasmic None 4.93 51726.0 Geobacillus stearothermophilus GenBank Gene Database S73773 GenBank Protein Database 688288 UniProtKB Q45515 UniProt Accession HYDA_GEOSE DHPase Dihydropyrimidinase EC 3.5.2.2 >D-hydantoinase MTKLIKNGTIVTATDIYEADLLIQDGKIAVIGRNLDESGAEVIDATGCYVFPGGIDPHTH LDMPFGGTVTKDDFESGTIAAAFGGTTTIIDFCLTNKGEPLKKAIETWHNKATGKAVIDY GFHLMISEITDDVLEELPKVIEEEGITSFKVFMAYKDVFQADDGTLYRTLVAAKELGALV MVHAENGDVIDYLTKKALEDGHTDPIYHALTRPPELEGEATGRACQLTELAGSQLYVVHV SCAQAVEKIAEARNKGLNVWGETCPQYLVLDQSYLEKPNFEGAKYVWSPPLREKWHQEVL WNALKNGQLQTLGSDQCSFDFKGQKELGRGDFTKIPNGGPIIEDRVSILFSEGVKKGRIT LNQFVDIVSTRIAKLFGLFPKKGTIAVGADADLVIFDPTVERVISAETHHMAVDYNPFEG MKVTGEPVSVLCRGEFVVRDKQFVGKPGYGQYVKRAKYGALMADQDVVKMS >1416 bp ATGACAAAATTGATAAAAAATGGAACAATTGTCACCGCTACAGATATATATGAAGCCGAT CTCCTCATTCAAGATGGGAAAATTGCAGTAATCGGGAGAAATTTAGATGAGAGCGGAGCG GAAGTGATTGATGCCACAGGTTGTTATGTGTTTCCAGGAGGCATTGATCCGCACACCCAT TTAGATATGCCGTTTGGCGGCACTGTGACAAAAGACGACTTTGAGTCGGGGACGATTGCC GCCGCATTTGGCGGGACGACGACCATTATTGATTTTTGCTTAACGAATAAAGGTGAGCCC CTGAAAAAAGCGATTGAAACTTGGCATAACAAAGCGACGGGGAAAGCGGTGATCGATTAC GGGTTCCATTTGATGATCAGTGAAATAACGGACGATGTGCTTGAAGAGCTTCCAAAAGTG ATCGAAGAAGAAGGAATTACCTCCTTTAAAGTATTTATGGCGTATAAAGATGTGTTTCAA GCTGATGATGGAACCTTGTATCGGACGCTAGTCGCGGCAAAAGAACTCGGAGCGCTTGTC ATGGTGCATGCCGAGAATGGAGACGTGATTGACTATTTAACGAAAAAAGCCTTGGAGGAC GGGCATACTGATCCGATTTATCATGCATTAACGAGACCTCCAGAGCTAGAAGGAGAAGCG ACGGGGCGCGCCTGTCAATTGACAGAACTCGCTGGTTCGCAATTGTACGTCGTTCATGTA TCGTGTGCTCAAGCGGTAGAGAAAATTGCTGAAGCGCGCAATAAGGGGTTGAATGTATGG GGCGAAACTTGTCCCCAGTATCTGGTGCTCGATCAGTCCTATTTAGAAAAGCCGAATTTT GAAGGTGCTAAATATGTATGGTCACCGCCGCTTCGTGAGAAATGGCATCAAGAAGTGCTA TGGAATGCCTTGAAAAACGGCCAGCTGCAAACGCTCGGATCTGACCAATGCTCATTTGAT TTTAAAGGCCAAAAAGAATTAGGAAGGGGAGATTTTACCAAAATCCCAAATGGTGGTCCT ATTATTGAGGATCGGGTGAGTATTCTTTTCAGTGAAGGAGTGAAAAAAGGGAGAATTACC CTCAACCAGTTTGTTGATATTGTATCAACAAGAATCGCCAAATTGTTTGGTCTATTCCCG AAGAAAGGAACCATTGCCGTCGGTGCGGATGCGGATTTAGTCATTTTTGATCCAACGGTT GAACGGGTGATTTCAGCCGAAACACACCATATGGCTGTGGATTATAATCCGTTTGAAGGG ATGAAAGTAACAGGGGAACCTGTGTCGGTTTTATGTAGAGGAGAATTTGTGGTACGTGAT AAACAATTTGTCGGGAAACCGGGGTACGGCCAATATGTTAAACGCGCGAAATATGGGGCG CTAATGGCCGACCAAGATGTGGTGAAAATGTCCTAA PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0001641 Methylmalonyl-CoA carboxyltransferase 5S subunit Propionibacterium freudenreichii subsp. shermanii # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methylmalonyl-CoA carboxyltransferase 5S subunit Energy production and conversion The 5S subunit specifically catalyzes the transfer of the carboxyl group from biotin of the 1.3S subunit to pyruvate to form oxaloacetate and 1.3S biotin None 5.51 55650.0 Propionibacterium freudenreichii subsp. shermanii GenBank Gene Database AJ606310 GenBank Protein Database 38304072 UniProtKB Q70AC7 UniProt Accession 5S_PROFR EC 2.1.3.1 Transcarboxylase 5S subunit >Methylmalonyl-CoA carboxyltransferase 5S subunit MSPREIEVSEPREVGITELVLRDAHQSLMATRMAMEDMVGACADIDAAGYWSVECWGGAT YDSCIRFLNEDPWERLRTFRKLMPNSRLQMLLRGQNLLGYRHYNDEVVDRFVDKSAENGM DVFRVFDAMNDPRNMAHAMAAVKKAGKHAQGTICYTISPVHTVEGYVKLAGQLLDMGADS IALKDMAALLKPQPAYDIIKAIKDTYGQKTQINLHCHSTTGVTEVSLMKAIEAGVDVVDT AISSMSLGPGHNPTESVAEMLEGTGYTTNLDYDRLHKIRDHFKAIRPKYKKFESKTLVDT SIFKSQIPGGMLSNMESQLRAQGAEDKMDEVMAEVPRVRKAAGFPPLVTPSSQIVGTQAV FNVMMGEYKRMTGEFADIMLGYYGASPADRDPKVVKLAEEQSGKKPITQRPADLLPPEWE KQSKEAATLKGFNGTDEDVLTYALFPQVAPVFFEHRAEGPHSVALTDAQLKAEAEGDEKS LAVAGPVTYNVNVGGTVREVTVQQA >1560 bp ATGAGTCCGCGAGAAATTGAGGTTTCCGAGCCGCGCGAGGTTGGTATCACCGAGCTCGTG CTGCGCGATGCCCATCAGAGCCTGATGGCCACACGAATGGCAATGGAAGACATGGTCGGC GCCTGTGCAGACATTGATGCTGCCGGGTACTGGTCAGTGGAGTGTTGGGGTGGTGCCACG TATGACTCGTGTATCCGCTTCCTCAACGAGGATCCTTGGGAGCGTCTGCGCACGTTCCGC AAGCTGATGCCCAACAGCCGTCTCCAGATGCTGCTGCGTGGCCAGAACCTGCTGGGTTAC CGCCACTACAACGACGAGGTCGTCGATCGTTTCGTCGACAAGTCCGCTGAGAACGGCATG GACGTGTTCCGTGTCTTCGACGCCATGAATGATCCCCGCAATATGGCGCACGCCATGGCT GCCGTCAAGAAGGCCGGCAAGCACGCGCAGGGCACCATTTGCTACACGATCAGCCCGGTC CACACCGTTGAGGGCTATGTCAAGCTTGCTGGTCAGCTGCTCGACATGGGTGCTGATTCC ATCGCCCTGAAGGACATGGCCGCCCTGCTCAAGCCGCAGCCGGCCTACGACATCATCAAG GCCATCAAGGACATACGGCCAGAAGACGCAGATCAACCTGCACTGCACTCCACCACGGGT GTCACCGAGGTCTCCCTCATGAAGGCCATCGAGGCCGGCGTCGACACCGCCATCTCGTCC ATGTCGCTCGGCCCGGGCCACAACCCCACCGAGTCGGTTGCCGAGATGCTCGAGGGCACC GGGTACACCACCAACCTTGACTACGATCGCCTGCACAAGATCCGCGATCACTTCAAGGCC ATCCGCCCGAAGTACAAGAAGTTCGAGTCGAAGACGCTTGTCGACACCTCGATCTTCAAG TCGCAGATCCCCGGCGGCATGCTGTCCAACATGGAGTCGCAGCTGCGCGCCCAGGGCGCC GAGGACAAGATGGACGAGGTCATGGCAGAGGTGCCGCGCGTCCGAAGGCCGGCGCCGGTT TTCCCCGCCCCTGGTCACCCCGTCCAGCCAGATCGTCGGCACGCAGGCCTGTTCAACGTG ATGATGGGCGAGTACAAGAGGATGACCGGCGAGTTCGCAGATATCATGCTCGGCTACTAC GGCGCCACGCCGGCCGATCGCGATCCGAAGTGGTCAGTTGGCGAGGAGCATCGCAGAGCG ATCACCCAGCGCCCGGCCGATCACGATCCGAAGGTGGTCAAGTTGGCCGAGGAGCAGTCC GGCAAGAAGCCGATCACCCAGCGCCCGGCCGATCTGCTGCCCCCCGAGTGGGAGGAGCAG TCCAAGGAGCCGCGCCCTAAGGGCTTCAACGGCACCGACGAGGACGTGCTCACCTATGCA CTGTTCCCGCAGGTCGCTCCGGTCTTCTTCGAGAGTCGGCCGAGGGCCGCAGAGGTGGCT CTCACCGATGCCCAGCTGAAGGCCGAGGCGAGGGCGACGAGAAGTGTCGCCGTGGCCGGT CCCGTCACCTACAACGTGAACGTGCGGAACCGTCCGCAAGTCACCGTTCAGCAGGCGTGA PF00682 HMGL-like PF02436 PYC_OADA function catalytic activity BE0001801 Isoaspartyl dipeptidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Isoaspartyl dipeptidase Nucleotide transport and metabolism Catalyzes the hydrolytic cleavage of a subset of L- isoaspartyl (L-beta-aspartyl) dipeptides. Used to degrade proteins damaged by L-isoaspartyl residues formation. The best substrate for the enzyme reported thus far is iso-Asp-Leu iadA Cytoplasm None 4.89 41084.0 Escherichia coli (strain K12) GenBank Gene Database U15029 GenBank Protein Database 640031 UniProtKB P39377 UniProt Accession IADA_ECOLI EC 3.4.19.- >Isoaspartyl dipeptidase MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQIL CPGFIDQHVHLIGGGGEAGPTTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKT RALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIGVKCAISDHRSAAPDVYHLAN MAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQ ALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLT HIGVAGFETLLETVQVLVKDYDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMT PELRIEQVYARGKLMVKDGKACVKGTFETA >1173 bp ATGATTGATTATACCGCAGCCGGTTTTACCCTGCTGCAGGGAGCGCATTTGTATGCGCCG GAAGATCGGGGAATTTGCGATGTCCTCGTCGCTAACGGCAAAATTATCGCCGTTGCCAGC AATATCCCTTCTGACATTGTACCGAACTGCACGGTTGTCGATCTCAGTGGGCAGATCCTC TGCCCAGGTTTTATTGATCAACACGTCCATTTGATTGGCGGTGGCGGCGAAGCAGGTCCC ACGACGCGCACGCCGGAAGTGGCGCTAAGTCGCCTGACGGAAGCGGGCGTCACGTCAGTG GTTGGTCTGCTGGGCACCGACTCTATCTCTCGCCACCCGGAATCCCTGCTCGCCAAGACC CGTGCGCTCAATGAAGAAGGCATCAGCGCCTGGATGCTGACCGGCGCTTATCATGTCCCT TCCCGCACCATTACGGGTTCCGTGGAAAAAGACGTGGCGATTATCGATCGTGTGATTGGC GTGAAATGCGCCATCTCTGATCACCGTTCTGCCGCACCGGACGTTTATCACCTGGCCAAT ATGGCGGCAGAATCCCGCGTTGGCGGTTTGCTCGGCGGTAAACCTGGCGTCACCGTGTTC CACATGGGCGACAGTAAAAAGGCGTTACAGCCTATTTATGACCTGCTGGAAAACTGCGAT GTGCCGATCAGCAAGCTGCTGCCGACCCACGTTAACCGCAACGTACCGTTGTTTGAGCAG GCGCTGGAGTTCGCGCGCAAAGGCGGCACCATCGATATCACCAGCAGCATTGACGAACCG GTCGCCCCTGCCGAAGGTATTGCCCGCGCCGTTCAGGCGGGTATTCCGCTGGCACGCGTC ACCCTCAGCTCCGACGGCAACGGTAGCCAGCCGTTCTTCGATGACGAAGGGAATTTAACC CATATCGGTGTTGCCGGTTTTGAAACGTTGCTGGAAACCGTGCAGGTGCTGGTCAAAGAC TATGATTTCAGTATCAGCGATGCCCTGCGCCCGCTCACCAGTAGCGTAGCCGGTTTCCTT AACCTGACCGGGAAAGGCGAAATTCTGCCAGGCAATGATGCTGACTTGCTGGTCATGACG CCAGAACTGCGCATTGAGCAGGTATACGCTCGCGGCAAACTGATGGTCAAAGACGGCAAA GCCTGCGTGAAAGGAACGTTTGAAACGGCTTAA PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0001778 Beta-lactamase OXA-2 Salmonella typhimurium # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase OXA-2 Defense mechanisms and antibiotic degradation This is an oxacillin-hydrolyzing beta-lactamase bla Cytoplasmic None 9.77 31686.0 Salmonella typhimurium GenBank Gene Database M25261 GenBank Protein Database 154222 UniProtKB P0A1V8 UniProt Accession BLO2_SALTM Beta-lactamase OXA-2 precursor EC 3.5.2.6 Penicillinase >Beta-lactamase OXA-2 precursor MAIRIFAILFSIFSLATFAHAQEGTLERSDWRKFFSEFQAKGTIVVADERQADRAMLVFD PVRSKKRYSPASTFKIPHTLFALDAGAVRDEFQIFRWDGVNRGFAGHNQDQDLRSAMRNS TVWVYELFAKEIGDDKARRYLKKIDYGNADPSTSNGDYWIEGSLAISAQEQIAFLRKLYR NELPFRVEHQRLVKDLMIVEAGRNWILRAKTGWEGRMGWWVGWVEWPTGSVFFALNIDTP NRMDDLFKREAIVRAILRSIEALPPNPAVNSDAAR >828 bp ATGGCAATCCGAATCTTCGCGATACTTTTCTCCATTTTTTCTCTTGCCACTTTCGCGCAT GCGCAAGAAGGCACGCTAGAACGTTCTGACTGGAGGAAGTTTTTCAGCGAATTTCAAGCC AAAGGCACGATAGTTGTGGCAGACGAACGCCAAGCGGATCGTGCCATGTTGGTTTTTGAT CCTGTGCGATCGAAGAAACGCTACTCGCCTGCATCGACATTCAAGATACCTCATACACTT TTTGCACTTGATGCAGGCGCTGTTCGTGATGAGTTCCAGATTTTTCGATGGGACGGCGTT AACAGGGGCTTTGCAGGCCACAATCAAGACCAAGATTTGCGATCAGCAATGCGGAATTCT ACTGTTTGGGTGTATGAGCTATTTGCAAAGGAAATTGGTGATGACAAAGCTCGGCGCTAT TTGAAGAAAATCGACTATGGCAACGCCGATCCTTCGACAAGTAATGGCGATTACTGGATA GAAGGCAGCCTTGCAATCTCGGCGCAGGAGCAAATTGCATTTCTCAGGAAGCTCTATCGT AACGAGCTGCCCTTTCGGGTAGAACATCAGCGCTTGGTCAAGGATCTCATGATTGTGGAA GCCGGTCGCAACTGGATACTGCGTGCAAAGACGGGCTGGGAAGGCCGTATGGGTTGGTGG GTAGGATGGGTTGAGTGGCCGACTGGCTCCGTATTCTTCGCACTGAATATTGATACGCCA AACAGAATGGATGATCTTTTCAAGAGGGAGGCAATCGTGCGGGCAATCCTTCGCTCTATT GAAGCGTTACCGCCCAACCCGGCAGTCAACTCGGACGCTGCGCGATAA PF00905 Transpeptidase function penicillin binding function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function catalytic activity function binding function drug binding process cellular metabolism process physiological process process cellular physiological process process cell organization and biogenesis process external encapsulating structure organization and biogenesis process drug metabolism process cell wall organization and biogenesis process antibiotic metabolism process cell wall organization and biogenesis (sensu Bacteria) process antibiotic catabolism process cell wall biosynthesis (sensu Bacteria) process metabolism BE0001806 Alanine racemase, catabolic Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alanine racemase, catabolic Cell wall/membrane/envelope biogenesis Isomerizes L-alanine to D-alanine which is then oxidized to pyruvate by dadA dadX None 6.85 38915.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database AF165881 GenBank Protein Database 5690425 UniProtKB Q9HTQ2 UniProt Accession ALR2_PSEAE EC 5.1.1.1 >Alanine racemase, catabolic MRPARALIDLQALRHNYRLAREATGARALAVIKADAYGHGAVRCAEALAAEADGFAVACI EEGLELREAGIRQPILLLEGFFEASELELIVAHDFWCVVHCAWQLEAIERASLARPLNVW LKMDSGMHRVGFFPEDFSAAHERLRASGKVAKIVMMSHFSRADELDCPRTEEQLAAFAAA SQGLEGEISLRNSPAVLGWPKVPSDWVRPGILLYGATPFERAHPLADRLRPVMTLESKVI SVRDLPAGEPVGYGARYSTERSQRIGVVAMGYADGYPRHAADGTLVFIDGKPGRLVGRVS MDMLTVDLTDHPQAGLGSRVELWGPNVPVGALAAQFGSIPYQLLCNLKRVPRVYSGA >1074 bp ATGCGCCCCGCCCGTGCCCTGATCGACCTGCAAGCCCTTCGTCACAACTATCGGCTGGCC CGCGAGGCCACCGGCGCCCGTGCGCTCGCGGTGATCAAGGCGGACGCATACGGCCACGGC GCGGTGCGCTGTGCCGAAGCGCTGGCGGCCGAGGCCGATGGCTTCGCCGTGGCCTGCATC GAGGAAGGCCTGGAGCTGCGCGAGGCCGGTATCCGCCAGCCGATCCTGCTGCTGGAGGGC TTCTTCGAGGCGTCCGAGCTGGAGCTGATCGTCGCCCACGACTTCTGGTGCGTGGTGCAT TGCGCCTGGCAATTGGAGGCGATCGAACGCGCCAGCCTGGCCCGCCCGCTGAACGTCTGG CTGAAGATGGATTCGGGCATGCACCGCGTCGGCTTCTTCCCCGAGGACTTCCGCGCCGCC CACGAGCGCCTGCGGGCCAGCGGCAAGGTGGCCAAGATCGTGATGATGAGCCACTTCTCC CGCGCCGACGAACTGGATTGCCCGCGCACCGAGGAACAGCTCGCCGCCTTCTCGGCCGCG AGCCAGGGCCTGGAAGGCGAGATCAGCCTGCGCAATTCGCCAGCCGTGCTCGGCTGGCCG AAGGTGCCCAGCGATTGGGTACGTCCGGGCATCCTGCTCTACGGAGCCACGCCGTTCGAG CGCGCACATCCGCTGGCCGACCGCTTGCGCCCGGTGATGACCCTGGAATCGAAGGTGATC AGCGTCCGCGACCTGCCGGCCGGCGAACCGGTCGGCTACGGCGCGCGCTACAGCACGGAG CGTAGGCAGCGCATCGGCGTGGTCGCCATGGGCTACGCGGATGGCTACCCGCGCCACGCC GCCGACGGCACCCTTGTGTTCATCGACGGCAAGCCGGGGCGCCTGGTTGGCCGGGTATCG ATGGACATGCTCACCGTCGACCTTACCGACCATCCCCAGGCCGGGCTGGGCAGCCGGGTC GAACTATGGGGTCCGAACGTGCCGGTCGGCGCCCTGGCGGCGCAGTTCGGCAGCATTCCC TACCAGCTGTTGTGCAACCTGAAAAGGGTGCCGCGCGTCTATTCCGGGGCTTGA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function catalytic activity function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process physiological process BE0002666 Endonuclease III Helicobacter pylori (strain ATCC 700392 / 26695) unknown Endonuclease III Involved in catalytic activity HP_0602 Cytoplasmic None 6.55 25287.0 Helicobacter pylori (strain ATCC 700392 / 26695) GenBank Gene Database AE000511 UniProtKB O25323 UniProt Accession O25323_HELPY >Endonuclease III MLDSFEILKALKSLDLLKNAPSWWWPNALKFEALLGAVLTQNTKFEAVLKSLENLKNAFI LENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLSKNILKDFQSFENFKQEVTR EWLLNQKGVGKESADAILCYVCAKEVMVVDKYSYLFLKKIGIEIEDYDELQHFFEKGVQE NLNSALALYENTIPLAQLYARFHGKIVEFSKQKLELKL >657 bp GTGTTGGATAGTTTTGAGATTTTAAAGGCTTTAAAGAGCTTGGATTTATTGAAAAACGCC CCTAGTTGGTGGTGGCCTAACGCTTTGAAATTTGAAGCTTTATTAGGGGCGGTTTTAACG CAAAATACTAAATTTGAAGCCGTTTTGAAATCTTTAGAAAATTTAAAAAACGCTTTCATT TTAGAAAATGATGATGAGATCAATCTTAAAAAAATCGCTTATATAGAGTTTTCAAAGCTT GCAGAGTGTGTCCGCCCTAGCGGGTTTTATAACCAAAAAGCCAAACGACTGATTGATTTG AGTAAGAATATTTTAAAAGACTTTCAAAGTTTTGAAAATTTTAAACAAGAAGTAACCAGA GAGTGGCTTTTAAACCAAAAGGGCGTTGGCAAAGAAAGCGCGGATGCGATTTTATGCTAT GTGTGCGCTAAAGAAGTGATGGTGGTGGATAAATATAGCTATCTTTTTTTAAAAAAAATA GGCATAGAGATAGAAGATTATGACGAATTGCAACATTTTTTTGAAAAAGGCGTTCAAGAG AATTTAAATTCCGCCTTAGCGCTTTATGAAAACACCATTCCTTTAGCGCAACTTTATGCG AGATTCCATGGAAAGATCGTAGAATTTTCCAAACAAAAATTGGAATTAAAACTTTGA PF00633 HHH PF00730 HhH-GPD function DNA binding function binding function nucleic acid binding process DNA metabolism process DNA repair process base-excision repair process physiological process process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism BE0003184 Hydrolase Thermus sp. unknown Hydrolase Involved in hydrolase activity Cytoplasmic None 5.99 50676.0 Thermus sp. UniProtKB Q7SIE9 UniProt Accession Q7SIE9_THESP >Hydrolase PLLIKNGEIITADSRYKADIYAEGETITRIGQNLEAPPGTEVIDATGKYVFPGFIDPHVH IYLPFMATFAKDTHETGSKAALMGGTTTYIEMCCPSRNDDALEGYQLWKSKAEGNSYCDY TFHMAVSKFDEKTEGQLREIVADGISSFKIFLSYKNFFGVDDGEMYQTLRLAKELGVIVT AHCENAELVGRLQQKLLSEGKTGPEWHEPSRPEAVEAEGTARFATFLETTGATGYVVHLS CKPALDAAMAAKARGVPIYIESVIPHFLLDKTYAERGGVEAMKYIMSPPLRDKRNQKVLW DALAQGFIDTVGTDHCPFDTEQKLLGKEAFTAIPNGIPAIEDRVNLLYTYGVSRGRLDIH RFVDAASTKAAKLFGLFPRKGTIAVGSDADLVVYDPQYRGTISVKTQHVNNDYNGFEGFE IDGRPSVVTVRGKVAVRDGQFVGEKGWGKLLRREPMYF PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0002483 Alpha-L-fucosidase, putative Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown Alpha-L-fucosidase, putative Involved in alpha-L-fucosidase activity TM_0306 Cytoplasmic None 6.05 52206.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9WYE2 UniProt Accession Q9WYE2_THEMA >Alpha-L-fucosidase, putative MISMKPRYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFF QNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAK YVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRF TTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFA YYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEH MLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSV WERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFK NVGKNLEITVPKKLLETDSITLVLEAVEE >1350 bp ATGATTTCTATGAAACCCCGTTACAAACCTGACTGGGAATCTCTGAGGGAACACACAGTA CCGAAATGGTTCGACAAGGCGAAATTCGGGATCTTCATTCACTGGGGGATTTACTCTGTT CCGGGATGGGCGACGCCCACCGGAGAACTCGGTAAAGTGCCGATGGATGCCTGGTTCTTC CAGAATCCGTACGCAGAGTGGTACGAAAATTCCCTCAGGATCAAGGAGAGTCCCACCTGG GAATACCACGTGAAGACCTACGGAGAAAATTTCGAGTACGAGAAGTTTGCGGATCTTTTC ACCGCAGAGAAGTGGGATCCACAAGAGTGGGCTGATCTCTTCAAAAAAGCAGGAGCGAAG TACGTGATACCGACAACGAAACACCACGATGGATTTTGTCTGTGGGGGACGAAATACACA GATTTCAACTCCGTGAAGAGAGGACCGAAGAGAGATCTCGTAGGAGATCTTGCAAAAGCC GTAAGAGAAGCAGGATTGAGATTTGGAGTGTACTACTCAGGAGGTCTGGACTGGCGCTTC ACGACCGAGCCGATAAGATACCCCGAGGATCTCTCCTACATCAGGCCGAACACTTACGAG TACGCAGATTATGCCTACAAACAGGTCATGGAACTTGTGGATCTGTACCTTCCCGACGTT CTCTGGAACGACATGGGCTGGCCGGAGAAAGGAAAGGAAGACCTGAAGTATCTCTTCGCT TACTACTACAACAAACATCCAGAAGGTTCTGTGAACGACAGGTGGGGAGTGCCGCACTGG GATTTCAAAACGGCCGAGTACCACGTGAACTATCCGGGGGATCTGCCGGGCTACAAATGG GAGTTTACGAGGGGAATAGGGCTCTCTTTTGGATACAACCGAAACGAGGGGCCGGAACAC ATGCTCTCTGTTGAACAGCTCGTCTACACACTCGTGGACGTTGTGAGCAAGGGAGGAAAT CTCCTTTTGAACGTTGGGCCAAAGGGTGACGGAACGATTCCGGATCTGCAAAAAGAAAGA CTCCTGGGCCTTGGTGAATGGCTGAGAAAGTACGGAGATGCCATCTACGGTACTTCTGTC TGGGAAAGGTGCTGTGCGAAGACTGAGGATGGAACAGAGATCAGGTTCACCAGAAAATGT AACAGAATCTTTGTCATCTTTCTCGGTATCCCGACCGGAGAAAAAATTGTAATTGAGGAT CTCAATCTATCAGCAGGGACAGTGAGACATTTCCTGACGGGGGAGAGATTGAGCTTCAAA AATGTGGGAAAGAACCTGGAAATCACAGTACCCAAAAAGCTCCTTGAAACAGACAGCATA ACACTCGTGTTGGAGGCGGTGGAAGAATGA PF01120 Alpha_L_fucos function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function fucosidase activity function alpha-L-fucosidase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0001274 Beta-lactamase OXA-10 Pseudomonas aeruginosa # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase OXA-10 Defense mechanisms and antibiotic degradation Hydrolyzes both carbenicillin and oxacillin bla Cytoplasmic None 8.03 29507.0 Pseudomonas aeruginosa GenBank Gene Database U37105 GenBank Protein Database 1019897 UniProtKB P14489 UniProt Accession BLO10_PSEAI Beta lactamase OXA-10 Beta-lactamase PSE-2 precursor EC 3.5.2.6 >Beta-lactamase PSE-2 precursor MKTFAAYVIIACLSSTALAGSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARAS KEYLPASTFKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVF QQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFLESLYLNKLSA SKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVAWWVGWVEKETEVYFFAFNMD IDNESKLPLRKSIPTKIMESEGIIGG >801 bp ATGAAAACATTTGCCGCATATGTAATTATCGCGTGTCTTTCGAGTACGGCATTAGCTGGT TCAATTACAGAAAATACGTCTTGGAACAAAGAGTTCTCTGCCGAAGCCGTCAATGGTGTC TTCGTGCTTTGTAAAAGTAGCAGTAAATCCTGCGCTACCAATGACTTAGCTCGTGCATCA AAGGAATATCTTCCAGCATCAACATTTAAGATCCCCAACGCAATTATCGGCCTAGAAACT GGTGTCATAAAGAATGAGCATCAGGTTTTCAAATGGGACGGAAAGCCAAGAGCCATGAAG CAATGGGAAAGAGACTTGACCTTAAGAGGGGCAATACAAGTTTCAGCTGTTCCCGTATTT CAACAAATCGCCAGAGAAGTTGGCGAAGTAAGAATGCAGAAATACCTTAAAAAATTTTCC TATGGCAACCAGAATATCAGTGGTGGCATTGACAAATTCTGGTTGGAAGGCCAGCTTAGA ATTTCCGCAGTTAATCAAGTGGAGTTTCTAGAGTCTCTATATTTAAATAAATTGTCAGCA TCTAAAGAAAACCAGCTAATAGTAAAAGAGGCTTTGGTAACGGAGGCGGCACCTGAATAT CTAGTGCATTCAAAAACTGGTTTTTCTGGTGTGGGAACTGAGTCAAATCCTGGTGTCGCA TGGTGGGTTGGGTGGGTTGAGAAGGAGACAGAGGTTTACTTTTTCGCCTTTAACATGGAT ATAGACAACGAAAGTAAGTTGCCGCTAAGAAAATCCATTCCCACCAAAATCATGGAAAGT GAGGGCATCATTGGTGGCTAA PF00905 Transpeptidase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function catalytic activity function binding function drug binding function penicillin binding function hydrolase activity process cellular physiological process process cell organization and biogenesis process external encapsulating structure organization and biogenesis process drug metabolism process cell wall organization and biogenesis process antibiotic metabolism process cell wall organization and biogenesis (sensu Bacteria) process antibiotic catabolism process cell wall biosynthesis (sensu Bacteria) process metabolism process cellular metabolism process physiological process BE0001258 UDP-N-acetylmuramoylalanine--D-glutamate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoylalanine--D-glutamate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA) murD Cytoplasm None 4.96 46974.0 Escherichia coli (strain K12) GenBank Gene Database X51584 GenBank Protein Database 42060 UniProtKB P14900 UniProt Accession MURD_ECOLI D-glutamic acid- adding enzyme EC 6.3.2.9 UDP-N- acetylmuramoyl-L-alanyl-D-glutamate synthetase >UDP-N-acetylmuramoylalanine--D-glutamate ligase MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLND EWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVT TLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNV TEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHL NHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGL PHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYL NGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQF KNFEQRGNEFARLAKELG >1317 bp ATGGCTGATTATCAGGGTAAAAATGTCGTCATTATCGGCCTGGGCCTCACCGGGCTTTCC TGCGTGGACTTTTTCCTCGCTCGCGGTGTGACGCCGCGCGTTATGGATACGCGTATGACA CCGCCTGGCCTGGATAAATTACCCGAAGCCGTAGAACGCCACACGGGCAGTCTGAATGAT GAATGGCTGATGGCGGCAGATCTGATTGTCGCCAGTCCCGGTATTGCACTGGCGCATCCA TCCTTAAGCGCTGCCGCTGATGCCGGAATCGAAATCGTTGGCGATATCGAGCTGTTCTGT CGCGAAGCACAAGCACCGATTGTGGCGATTACCGGTTCTAACGGCAAAAGCACGGTCACC ACGCTAGTGGGTGAAATGGCGAAAGCGGCGGGGGTTAACGTTGGTGTGGGTGGCAATATT GGCCTGCCTGCGTTGATGCTACTGGATGATGAGTGTGAACTGTACGTGCTGGAACTGTCG AGCTTCCAGCTGGAAACCACCTCCAGCTTACAGGCGGTAGCAGCGACCATTCTGAACGTG ACTGAAGATCATATGGATCGCTATCCGTTTGGTTTACAACAGTATCGTGCAGCAAAACTG CGCATTTACGAAAACGCGAAAGTTTGCGTGGTTAATGCTGATGATGCCTTAACAATGCCG ATTCGCGGTGCGGATGAACGCTGCGTCAGCTTTGGCGTCAACATGGGTGACTATCACCTG AATCATCAGCAGGGCGAAACCTGGCTGCGGGTTAAAGGCGAGAAAGTGCTGAATGTGAAA GAGATGAAACTTTCCGGGCAGCATAACTACACCAATGCGCTGGCGGCGCTGGCGCTGGCA GATGCTGCAGGGTTACCGCGTGCCAGCAGCCTGAAAGCGTTAACCACATTCACTGGTCTG CCGCATCGCTTTGAAGTTGTGCTGGAGCATAACGGCGTACGTTGGATTAACGATTCGAAA GCGACCAACGTCGGCAGTACGGAAGCGGCGCTGAATGGCCTGCACGTAGACGGCACACTG CATTTGTTGCTGGGTGGCGATGGTAAATCGGCGGACTTTAGCCCACTGGCGCGTTACCTG AATGGCGATAACGTACGTCTGTATTGTTTCGGTCGTGACGGCGCGCAGCTGGCGGCGCTA CGCCCGGAAGTGGCAGAACAAACCGAAACTATGGAACAGGCGATGCGCTTGCTGGCTCCG CGTGTTCAGCCGGGCGATATGGTTCTGCTCTCCCCAGCCTGTGCCAGCCTTGATCAGTTC AAGAACTTTGAACAACGAGGCAATGAGTTTGCCCGTCTGGCGAAGGAGTTAGGTTGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M component cell component intracellular component cytoplasm function catalytic activity function ATP binding function ligase activity function UDP-N-acetylmuramoylalanine-D-glutamate ligase activity function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism process macromolecule metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism BE0001344 Alanine racemase Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alanine racemase Cell wall/membrane/envelope biogenesis Provides the D-alanine required for cell wall biosynthesis alr None 7.11 43594.0 Geobacillus stearothermophilus GenBank Gene Database M19142 GenBank Protein Database 142467 UniProtKB P10724 UniProt Accession ALR_GEOSE EC 5.1.1.1 >Alanine racemase MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI SYRVPRIFFRHKRIMEVRNAIGRGESSA >1161 bp ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC CGCGGGGAAAGCAGTGCATAA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity function catalytic activity process amino acid and derivative metabolism process physiological process process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism process amino acid metabolism BE0001538 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Diaminopimelic acid adding enzyme murE Cytoplasm (Probable) None 5.53 53344.0 Escherichia coli (strain K12) GenBank Gene Database X55814 GenBank Protein Database 296014 UniProtKB P22188 UniProt Accession MURE_ECOLI EC 6.3.2.13 Meso- diaminopimelate-adding enzyme UDP-MurNAc-tripeptide synthetase UDP-N-acetylmuramyl-tripeptide synthetase >UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase MADRNLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGHQADGRRYIPQAIAQGV AAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYHEPSDNLRLVGVTGTNGK TTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVIPTENTTGSAVDVQHELAGLVDQGATFC AMEVSSHGLVQHRVAALKFAASVFTNLSRDHLDYHGDMEHYEAAKWLLYSEHHCGQAIIN ADDEVGRRWLAKLPDAVAVSMEDHINPNCHGRWLKATEVNYHDSGATIRFSSSWGDGEIE SHLMGAFNVSNLLLALATLLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAH TPDALEKALQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRTEE PRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGHEDYQIVGNQRLD YSDRVTVARLLGVIA >1488 bp GTGGCAGATCGTAATTTGCGCGACCTTCTTGCTCCGTGGGTGCCAGACGCACCTTCGCGA GCACTGCGAGAGATGACACTCGACAGCCGTGTGGCTGCGGCGGGCGATCTCTTTGTAGCT GTAGTAGGTCATCAGGCGGACGGGCGTCGATATATCCCGCAGGCGATAGCGCAAGGTGTG GCTGCCATTATTGCAGAGGCGAAAGATGAGGCGACCGATGGTGAAATCCGTGAAATGCAC GGCGTACCGGTCATCTATCTCAGCCAGCTCAACGAGCGTTTATCTGCACTGGCGGGCCGC TTTTACCATGAACCCTCTGACAATTTACGTCTCGTGGGCGTAACGGGCACCAACGGCAAA ACCACGACTACCCAGCTGTTGGCGCAGTGGAGCCAACTGCTTGGCGAAATCAGCGCGGTA ATGGGCACCGTTGGTAACGGCCTGCTGGGGAAAGTGATCCCGACAGAAAATACAACCGGT TCGGCAGTCGATGTTCAGCATGAGCTGGCGGGGCTGGTGGATCAGGGCGCGACGTTTTGC GCAATGGAAGTTTCCTCCCACGGGCTGGTACAGCACCGTGTGGCGGCATTGAAATTTGCG GCGTCGGTCTTTACCAACTTAAGCCGCGATCACCTTGATTATCATGGTGATATGGAACAC TACGAAGCCGCGAAATGGCTGCTTTATTCTGAGCATCATTGCGGTCAGGCGATTATTAAC GCCGACGATGAAGTGGGCCGCCGCTGGCTGGCAAAACTGCCGGACGCGGTTGCGGTATCA ATGGAAGATCATATTAATCCGAACTGTCACGGACGCTGGTTGAAAGCGACCGAAGTGAAC TATCACGACAGCGGTGCGACGATTCGCTTTAGCTCAAGTTGGGGCGATGGCGAAATTGAA AGCCATCTGATGGGCGCTTTTAACGTCAGCAACCTGCTGCTCGCGCTGGCGACACTGTTG GCACTCGGCTATCCACTGGCTGATCTGCTGAAAACCGCCGCGCGTCTGCAACCGGTTTGC GGACGTATGGAAGTGTTCACTGCGCCAGGCAAACCGACGGTGGTGGTGGATTACGCGCAT ACGCCGGATGCACTGGAAAAAGCCTTACAGGCGGCGCGTCTGCACTGTGCGGGCAAGCTG TGGTGTGTCTTTGGCTGTGGTGGCGATCGCGATAAAGGTAAGCGTCCACTGATGGGCGCA ATTGCCGAAGAGTTTGCTGACGTGGCGGTGGTGACGGACGATAACCCGCGTACCGAAGAA CCGCGTGCCATCATCAACGATATTCTGGCGGGAATGTTAGATGCCGGACATGCCAAAGTG ATGGAAGGCCGTGCTGAAGCGGTGACTTGCGCCGTTATGCAGGCTAAAGAGAATGATGTG GTACTGGTCGCGGGCAAAGGCCATGAAGATTACCAGATTGTTGGCAATCAGCGTCTGGAC TACTCCGATCGCGTCACGGTGGCGCGTCTGCTGGGGGTGATTGCATGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M PF01225 Mur_ligase component cell component intracellular component cytoplasm function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function catalytic activity function ATP binding function ligase activity function binding function nucleotide binding process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism process macromolecule metabolism process cellular carbohydrate metabolism BE0001535 Parathion hydrolase Flavobacterium sp. (strain ATCC 27551) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Parathion hydrolase Involved in zinc ion binding Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate opd Cell membrane; peripheral membrane protein None 8.48 39004.0 Flavobacterium sp. (strain ATCC 27551) GenBank Gene Database M29593 GenBank Protein Database 148713 UniProtKB P0A433 UniProt Accession OPD_FLAS2 EC 3.1.8.1 Parathion hydrolase precursor Phosphotriesterase PTE >Parathion hydrolase precursor MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICG SSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAA DVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQ ELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYL TALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSN DWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSP TLRAS >1098 bp ATGCAAACGAGAAGGGTTGTGCTCAAGTCTGCGGCCGCCGCAGGAACTCTGCTCGGCGGC CTGGCTGGGTGCGCGAGCGTGGCTGGATCGATCGGCACAGGCGATCGGATCAATACCGTG CGCGGTCCTATCACAATCTCTGAAGCGGGTTTCACACTGACTCACGAGCACATCTGCGGC AGCTCGGCAGGATTCTTGCGTGCTTGGCCAGAGTTCTTCGGTAGCCGCAAAGCTCTAGCG GAAAAGGCTGTGAGAGGATTGCGCCGCGCCAGAGCGGCTGGCGTGCGAACGATTGTCGAT GTGTCGACTTTCGATATCGGTCGCGACGTCAGTTTATTGGCCGAGGTTTCGCGGGCTGCC GACGTTCATATCGTGGCGGCGACCGGCTTGTGGTTCGACCCGCCACTTTCGATGCGATTG AGGAGTGTAGAGGAACTCACACAGTTCTTCCTGCGTGAGATTCAATATGGCATCGAAGAC ACCGGAATTAGGGCGGGCATTATCAAGGTCGCGACCACAGGCAAGGCGACCCCCTTTCAG GAGTTAGTGTTAAAGGCGGCCGCCCGGGCCAGCTTGGCCACCGGTGTTCCGGTAACCACT CACACGGCAGCAAGTCAGCGCGATGGTGAGCAGCAGGCCGCCATTTTTGAGTCCGAAGGC TTGAGCCCCTCACGGGTTTGTATTGGTCACAGCGATGATACTGACGATTTGAGCTATCTC ACCGCCCTCGCTGCGCGCGGATACCTCATCGGTCTAGACCACATCCCGCACAGTGCGATT GGTCTAGAAGATAATGCGAGTGCATCAGCCCTCCTGGGCATCCGTTCGTGGCAAACACGG GCTCTCTTGATCAAGGCGCTCATCGACCAAGGCTACATGAAACAAATCCTCGTTTCGAAT GACTGGCTGTTCGGGTTTTCGAGCTATGTCACCAACATCATGGACGTGATGGATCGCGTG AACCCCGACGGGATGGCCTTCATTCCACTGAGAGTGATCCCATTCCTACGAGAGAAGGGC GTCCCACAGGAAACGCTGGCAGGCATCACTGTGACTAACCCGGCGCGGTTCTTGTCACCG ACCTTGCGGGCGTCATGA PF02126 PTE function ion binding function cation binding function transition metal ion binding function zinc ion binding function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity process catabolism process physiological process process metabolism BE0001492 Folylpolyglutamate synthase Lactobacillus casei # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Folylpolyglutamate synthase Coenzyme transport and metabolism Conversion of folates to polyglutamate derivatives. It preferes 5,10-methylenetetrahydrofolate, rather than 10- formyltetrahydrofolate as folate substrate fgs None 7.02 46590.0 Lactobacillus casei GenBank Gene Database J05221 GenBank Protein Database 149542 UniProtKB P15925 UniProt Accession FOLC_LACCA EC 6.3.2.17 Folylpoly-gamma-glutamate synthetase FPGS Tetrahydrofolate synthase Tetrahydrofolylpolyglutamate synthase >Folylpolyglutamate synthase MNYTETVAYIHSFPRLAKTGDHRRILTLLHALGNPQQQGRYIHVTGTNGKGSAANAIAHV LEASGLTVGLYTSPFIMRFNERIMIDHEPIPDAALVNAVAFVRAALERLQQQQADFNVTE FEFITALGYWYFRQRQVDVAVIEVGIGGDTDSTNVITPVVSVLTEVALDHQKLLGHTITA IAKHKAGIIKRGIPVVTGNLVPDAAAVVAAKVATTGSQWLRFDRDFSVPKAKLHGWGQRF TYEDQDGRISDLEVPLVGDYQQRNMAIAIQTAKVYAKQTEWPLTPQNIRQGLAASHWPAR LEKISDTPLIVIDGAHNPDGINGLITALKQLFSQPITVIAGILADKDYAAMADRLTAAFS TVYLVPVPGTPRALPEAGYEALHEGRLKDSWQEALAASLNDVPDQPIVITGSLYLASAVR QTLLGGKS >1287 bp ATGAATTACACAGAAACGGTTGCCTACATTCATTCTTTTCCGCGTTTGGCCAAGACCGGT GACCATCGGCGGATTTTAACGTTATTACATGCACTCGGCAATCCGCAGCAACAAGGGCGG TATATTCACGTGACTGGTACTAATGGAAAAGGCTCAGCCGCTAATGCGATTGCACATGTC CTTGAGGCAAGCGGTTTGACAGTCGGGTTATATACCTCGCCGTTTATCATGCGGTTTAAT GAACGGATCATGATTGACCATGAACCGATTCCGGATGCTGCGTTAGTCAATGCGGTTGCG TTTGTCAGGGCTGCACTGGAGCGGCTTCAGCAGCAACAAGCTGATTTTAACGTGACGGAA TTTGAATTCATTACCGCGCTGGGCTATTGGTATTTTCGTCAGCGTCAGGTTGATGTTGCG GTGATTGAAGTCGGTATTGGCGGCGACACGGATTCGACCAATGTCATCACGCCGGTTGTC AGTGTTTTGACCGAGGTTGCTTTAGATCACCAGAAGTTGCTGGGGCATACGATTACGGCG ATTGCCAAGCATAAGGCCGGTATTATCAAACGGGGTATTCCGGTTGTAACCGGTAACTTG GTGCCGGATGCTGCTGCCGTTGTCGCAGCCAAGGTCGCGACAACAGGGAGTCAATGGTTG CGTTTTGACCGCGATTTTTCGGTTCCTAAGGCTAAGCTTCACGGTTGGGGCCAACGGTTT ACTTATGAAGACCAAGATGGACGTATTAGTGATTTGGAGGTGCCGTTGGTTGGCGATTAC CAGCAACGTAATATGGCAATTGCGATTCAAACGGCAAAAGTGTATGCCAAGCAGACAGAA TGGCCTTTGACGCCCCAGAATATTCGCCAAGGGCTTGCTGCCAGTCATTGGCCAGCCCGA CTCGAAAAGATAAGTGATACGCCTTTGATCGTCATTGACGGGGCGCACAATCCGGATGGC ATCAATGGTTTGATTACGGCGCTAAAGCAACTTTTTTCCCAACCCATTACTGTTATTGCC GGCATCTTGGCGGATAAAGACTATGCGGCGATGGCGGATAGGCTGACCGCGGCATTTTCC ACGGTTTATCTGGTTCCGGTGCCGGGGACGCCGCGCGCCTTGCCTGAGGCTGGTTATGAG GCGCTGCACGAAGGTCGGTTAAAGGATTCGTGGCAGGAAGCATTGGCGGCGAGTCTTAAT GATGTGCCGGATCAGCCGATTGTGATCACCGGTTCGCTGTATTTAGCCTCAGCTGTTCGT CAAACTTTATTAGGGGGAAAATCATGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M function nucleotide binding function tetrahydrofolylpolyglutamate synthase activity function purine nucleotide binding function adenyl nucleotide binding function ATP binding function ligase activity function binding function catalytic activity function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity process biosynthesis process aromatic compound metabolism process physiological process process folic acid and derivative metabolism process folic acid and derivative biosynthesis process metabolism process cellular metabolism BE0001452 Dihydroorotase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Dihydroorotase Nucleotide transport and metabolism (S)-dihydroorotate + H(2)O = N-carbamoyl-L- aspartate pyrC Cytoplasmic None 6.14 38828.0 Escherichia coli (strain K12) GenBank Gene Database X04469 GenBank Protein Database 42607 UniProtKB P05020 UniProt Accession PYRC_ECOLI DHOase EC 3.5.2.3 >Dihydroorotase MTAPSQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYR QRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAAKLYPANATTNSSHGVTSI DAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHIT TKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVA SGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNG PQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVKQ >1047 bp ATGACTGCACCATCCCAGGTATTAAAGATCCGCCGCCCAGACGACTGGCACCTTCACCTC CGCGATGGCGACATGTTAAAAACTGTCGTGCCATATACCAGCGAAATTTATGGACGGGCT ATCGTAATGCCCAATCTGGCTCCGCCCGTGACCACCGTTGAGGCTGCCGTGGCGTATCGC CAGCGTATTCTTGACGCCGTACCTGCCGGGCACGATTTCACCCCATTGATGACCTGTTAT TTAACAGATTCGCTGGATCCTAATGAGCTGGAGCGCGGATTTAACGAAGGCGTGTTCACC GCTGCAAAACTTTACCCGGCAAACGCAACCACTAACTCCAGCCACGGCGTGACGTCAATT GACGCAATCATGCCGGTACTTGAGCGCATGGAAAAAATCGGTATGCCGCTACTGGTGCAT GGTGAAGTGACACATGCAGATATCGACATTTTTGATCGTGAAGCGCGCTTTATAGAAAGC GTGATGGAACCTCTGCGCCAGCGCCTGACTGCGCTGAAAGTCGTTTTTGAGCACATCACC ACCAAAGATGCTGCCGACTATGTCCGTGACGGAAATGAACGGCTGGCTGCCACCATCACT CCGCAGCATCTGATGTTTAACCGCAACCATATGCTGGTTGGAGGCGTGCGTCCGCACCTG TATTGTCTACCCATCCTCAAACGTAATATTCACCAACAGGCATTGCGTGAACTGGTCGCC AGCGGTTTTAATCGAGTATTCCTCGGTACGGATTCTGCGCCACATGCACGTCATCGCAAA GAGAGCAGTTGCGGCTGCGCGGGCTGCTTCAACGCCCCAACCGCGCTGGGCAGTTACGCT ACCGTCTTTGAAGAAATGAATGCTTTGCAGCACTTTGAAGCATTCTGTTCTGTAAACGGC CCGCAGTTCTATGGGTTGCCGGTCAACGACACATTCATCGAACTGGTACGTGAAGAGCAA CAGGTTGCTGAAAGCATCGCACTGACTGATGACACGCTGGTGCCATTCCTCGCCGGGGAA ACGGTACGCTGGTCCGTTAAACAATAA PF01979 Amidohydro_1 function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function dihydroorotase activity function catalytic activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleobase metabolism process pyrimidine base metabolism process pyrimidine base biosynthesis process physiological process process metabolism process cellular metabolism BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.2 ALOGPS logS -1.1 ALOGPS Water Solubility 1.26e+01 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name (2S)-2-aminoheptanedioic acid ChemAxon Traditional IUPAC Name 2-aminopimelic acid ChemAxon Molecular Weight 175.1824 ChemAxon Monoisotopic Weight 175.084457909 ChemAxon SMILES N[C@@H](CCCCC(O)=O)C(O)=O ChemAxon Molecular Formula C7H13NO4 ChemAxon InChI InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1 ChemAxon InChIKey InChIKey=JUQLUIFNNFIIKC-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 40.49 ChemAxon Polarizability 17.63 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.13 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446719 PubChem Substance 46509145 PDB NPI BE0001297 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase Unknown prokaryotic organism # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase Amino acid transport and metabolism Succinyl-CoA + (S)-2,3,4,5-tetrahydropyridine- 2,6-dicarboxylate + H(2)O = CoA + N-succinyl-L-2-amino-6- oxoheptanedioate dapD Cytoplasm None 5.43 29887.0 Unknown prokaryotic organism UniProtKB P56220 UniProt Accession DAPD_UNKP EC 2.3.1.117 Tetrahydrodipicolinate N-succinyltransferase Tetrahydropicolinate succinylase THP succinyltransferase >2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase MQQLQNVIESAFERRADITPANVDTVTREAVNQVIGLLDSGALRVAEKIDGQWVTHQWLK KAVLLSFRINDNKVMDGAETRYYDKVPMKFADYDEARFQKEGFRVVPPATVRQGAFIARN TVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIED NCFIGARSEVVEGVIVEEGSVISMGVYLGQSTRIYDRETGEIHYGRVPAGSVVVSGNLPS KDGSYSLYCAVIVKKVDAKTRGKVGINELLRTID PF00132 Hexapep function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process lysine metabolism process lysine biosynthesis process physiological process process lysine biosynthesis via diaminopimelate "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.3 ALOGPS logS -0.63 ALOGPS Water Solubility 3.81e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Traditional IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Molecular Weight 161.1558 ChemAxon Monoisotopic Weight 161.068807845 ChemAxon SMILES C[C@@H](CC(O)=O)[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H11NO4 ChemAxon InChI InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m0/s1 ChemAxon InChIKey InChIKey=FHJNAFIJPFGZRI-WVZVXSGGSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 35.76 ChemAxon Polarizability 14.98 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.02 ChemAxon pKa (strongest basic) 9.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6604760 PubChem Substance 46506110 PDB LME "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.3 ALOGPS logS -0.63 ALOGPS Water Solubility 3.81e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Traditional IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Molecular Weight 161.1558 ChemAxon Monoisotopic Weight 161.068807845 ChemAxon SMILES C[C@@H](CC(O)=O)[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H11NO4 ChemAxon InChI InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m0/s1 ChemAxon InChIKey InChIKey=FHJNAFIJPFGZRI-WVZVXSGGSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 35.76 ChemAxon Polarizability 14.98 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.02 ChemAxon pKa (strongest basic) 9.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6604760 PubChem Substance 46508849 ChemSpider 207514 PDB MEG "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -4.1 ALOGPS logS -1.1 ALOGPS Water Solubility 1.41e+01 g/l ALOGPS logP -5.5 ChemAxon IUPAC Name (2S,6S)-2,6-diaminoheptanedioic acid ChemAxon Traditional IUPAC Name 2,6-diaminopimelic acid ChemAxon Molecular Weight 190.1971 ChemAxon Monoisotopic Weight 190.095356946 ChemAxon SMILES N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C7H14N2O4 ChemAxon InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 126.64 ChemAxon Refractivity 43.64 ChemAxon Polarizability 18.93 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.85 ChemAxon pKa (strongest basic) 9.83 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 23673 PubChem Compound 439283 PubChem Substance 46506904 PDB API BE0001538 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Diaminopimelic acid adding enzyme murE Cytoplasm (Probable) None 5.53 53344.0 Escherichia coli (strain K12) GenBank Gene Database X55814 GenBank Protein Database 296014 UniProtKB P22188 UniProt Accession MURE_ECOLI EC 6.3.2.13 Meso- diaminopimelate-adding enzyme UDP-MurNAc-tripeptide synthetase UDP-N-acetylmuramyl-tripeptide synthetase >UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase MADRNLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGHQADGRRYIPQAIAQGV AAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYHEPSDNLRLVGVTGTNGK TTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVIPTENTTGSAVDVQHELAGLVDQGATFC AMEVSSHGLVQHRVAALKFAASVFTNLSRDHLDYHGDMEHYEAAKWLLYSEHHCGQAIIN ADDEVGRRWLAKLPDAVAVSMEDHINPNCHGRWLKATEVNYHDSGATIRFSSSWGDGEIE SHLMGAFNVSNLLLALATLLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAH TPDALEKALQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRTEE PRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGHEDYQIVGNQRLD YSDRVTVARLLGVIA >1488 bp GTGGCAGATCGTAATTTGCGCGACCTTCTTGCTCCGTGGGTGCCAGACGCACCTTCGCGA GCACTGCGAGAGATGACACTCGACAGCCGTGTGGCTGCGGCGGGCGATCTCTTTGTAGCT GTAGTAGGTCATCAGGCGGACGGGCGTCGATATATCCCGCAGGCGATAGCGCAAGGTGTG GCTGCCATTATTGCAGAGGCGAAAGATGAGGCGACCGATGGTGAAATCCGTGAAATGCAC GGCGTACCGGTCATCTATCTCAGCCAGCTCAACGAGCGTTTATCTGCACTGGCGGGCCGC TTTTACCATGAACCCTCTGACAATTTACGTCTCGTGGGCGTAACGGGCACCAACGGCAAA ACCACGACTACCCAGCTGTTGGCGCAGTGGAGCCAACTGCTTGGCGAAATCAGCGCGGTA ATGGGCACCGTTGGTAACGGCCTGCTGGGGAAAGTGATCCCGACAGAAAATACAACCGGT TCGGCAGTCGATGTTCAGCATGAGCTGGCGGGGCTGGTGGATCAGGGCGCGACGTTTTGC GCAATGGAAGTTTCCTCCCACGGGCTGGTACAGCACCGTGTGGCGGCATTGAAATTTGCG GCGTCGGTCTTTACCAACTTAAGCCGCGATCACCTTGATTATCATGGTGATATGGAACAC TACGAAGCCGCGAAATGGCTGCTTTATTCTGAGCATCATTGCGGTCAGGCGATTATTAAC GCCGACGATGAAGTGGGCCGCCGCTGGCTGGCAAAACTGCCGGACGCGGTTGCGGTATCA ATGGAAGATCATATTAATCCGAACTGTCACGGACGCTGGTTGAAAGCGACCGAAGTGAAC TATCACGACAGCGGTGCGACGATTCGCTTTAGCTCAAGTTGGGGCGATGGCGAAATTGAA AGCCATCTGATGGGCGCTTTTAACGTCAGCAACCTGCTGCTCGCGCTGGCGACACTGTTG GCACTCGGCTATCCACTGGCTGATCTGCTGAAAACCGCCGCGCGTCTGCAACCGGTTTGC GGACGTATGGAAGTGTTCACTGCGCCAGGCAAACCGACGGTGGTGGTGGATTACGCGCAT ACGCCGGATGCACTGGAAAAAGCCTTACAGGCGGCGCGTCTGCACTGTGCGGGCAAGCTG TGGTGTGTCTTTGGCTGTGGTGGCGATCGCGATAAAGGTAAGCGTCCACTGATGGGCGCA ATTGCCGAAGAGTTTGCTGACGTGGCGGTGGTGACGGACGATAACCCGCGTACCGAAGAA CCGCGTGCCATCATCAACGATATTCTGGCGGGAATGTTAGATGCCGGACATGCCAAAGTG ATGGAAGGCCGTGCTGAAGCGGTGACTTGCGCCGTTATGCAGGCTAAAGAGAATGATGTG GTACTGGTCGCGGGCAAAGGCCATGAAGATTACCAGATTGTTGGCAATCAGCGTCTGGAC TACTCCGATCGCGTCACGGTGGCGCGTCTGCTGGGGGTGATTGCATGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M PF01225 Mur_ligase component cell component intracellular component cytoplasm function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function catalytic activity function ATP binding function ligase activity function binding function nucleotide binding process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism process macromolecule metabolism process cellular carbohydrate metabolism BE0001593 Meso-diaminopimelate D-dehydrogenase Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Meso-diaminopimelate D-dehydrogenase Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor Meso-2,6-diaminoheptanedioate + H(2)O + NADP(+) = L-2-amino-6-oxoheptanedioate + NH(3) + NADPH ddh None 5.19 35200.0 Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) GenBank Gene Database Y00151 GenBank Protein Database 40493 UniProtKB P04964 UniProt Accession DAPDH_CORGL EC 1.4.1.16 >Meso-diaminopimelate D-dehydrogenase MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVD VLFLCMGSATDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWD PGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKAR RGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHT GMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVL EVAPYLLSPENLDDLIARDV >963 bp ATGACCAACATCCGCGTAGCTATCGTGGGCTACGGAAACCTGGGACGCAGCGTCGAAAAG CTTATTGCCAAGCAGCCCGACATGGACCTTGTAGGAATCTTCTCGCGCCGGGCCACCCTC GACACAAAGACGCCAGTCTTTGATGTCGCCGACGTGGACAAGCACGCCGACGACGTGGAC GTGCTGTTCCTGTGCATGGGCTCCGCCACCGACATCCCTGAGCAGGCACCAAAGTTCGCG CAGTTCGCCTGCACCGTAGACACCTACGACAACCACCGCGACATCCCACGCCACCGCCAG GTCATGAACGAAGCCGCCACCGCAGCCGGCAACGTTGCACTGGTCTCTACCGGCTGGGAT CCAGGAATGTTCTCCATCAACCGCGTCTACGCAGCGGCAGTCTTAGCCGAGCACCAGCAG CACACCTTCTGGGGCCCAGGTTTGTCACAGGGCCACTCCGATGCTTTGCGACGCATCCCT GGCGTTCAAAAGGCAGTCCAGTACACCCTCCCATCCGAAGACGCCCTGGAAAAGGCCCGC CGCGGCGAAGCCGGCGACCTTACCGGAAAGCAAACCCACAAGCGCCAATGCTTCGTGGTT GCCGACGCGGCCGATCACGAGCGCATCGAAAACGACATCCGCACCATGCCTGATTACTTC GTTGGCTACGAAGTCGAAGTCAACTTCATCGACGAAGCAACCTTCGACTCCGAGCACACC GGCATGCCACACGGTGGCCACGTGATTACCACCGGCGACACCGGTGGCTTCAACCACACC GTGGAATACATCCTCAAGCTGGACCGAAACCCAGATTTCACCGCTTCCTCACAGATCGCT TTCGGTCGCGCAGCTCACCGCATGAAGCAGCAGGGCCAAAGCGGAGCTTTCACCGTCCTC GAAGTTGCTCCATACCTGCTCTCCCCAGAGAACTTGGACGATCTGATCGCACGCGACGTC TAA PF01118 Semialdhyde_dh component cell component intracellular component cytoplasm function oxidoreductase activity function cofactor binding function coenzyme binding function binding function catalytic activity function NAD binding function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor process amino acid and derivative metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines succinic_acid dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine alcohol organonitrogen compound logP -3.3 ALOGPS logS -0.18 ALOGPS Water Solubility 9.74e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2R,3S)-2-amino-3-methylbutanedioic acid ChemAxon Traditional IUPAC Name 3-methyl-aspartic acid ChemAxon Molecular Weight 147.1293 ChemAxon Monoisotopic Weight 147.053157781 ChemAxon SMILES C[C@@H]([C@@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C5H9NO4 ChemAxon InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1 ChemAxon InChIKey InChIKey=LXRUAYBIUSUULX-STHAYSLISA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 31.11 ChemAxon Polarizability 13.14 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 9.68 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 47980 PubChem Compound 5287600 PubChem Substance 46507874 PDB 3MD BE0003325 3-methylaspartate ammonia-lyase Citrobacter amalonaticus unknown 3-methylaspartate ammonia-lyase Amino acid transport and metabolism None 5.15 45472.0 Citrobacter amalonaticus GenBank Gene Database AB005294 UniProtKB O66145 UniProt Accession O66145_CITAM >3-methylaspartate ammonia-lyase MKIKQALFTAGYSSFYFDDQQAIKNGAGHDGFIYTGDPVTPGFTSVRQAGECVSVQLILE NGAVAVGDCAAVQYSGAGGRDPLFLAEHFIPFLNDHIKPLLEGRDVDAFLPNARFFDKLR IDGNLLHTAVRYGLSQALLDATALASGRLKTEVVCDEWQLPCVPEAIPLFGQSGDDRYIA VDKMILKGVDVLPHALINNVEEKLGFKGEKLREYVRWLSDRILSLRSSPRYHPTLHIDVY GTIGLIFDMDPVRCAEYIASLEKEAQGLPLYIEGPVDAGNKPDQIRMLTAITKELTRLGS GVKIVADEWCNTYQDIVDFTDAGSCHMVQIKTPDLGGIHNIVDAVLYCNKHGMEAYQGGT CNETEISARTCVHVALAARPMRMLIKPGMGFDEGLNIVFNEMNRTIALLQTKD >1242 bp ATGAAAATTAAACAGGCGCTTTTCACCGCTGGCTACTCCTCATTCTATTTTGATGACCAG CAGGCGATCAAAAATGGCGCAGGTCATGACGGGTTTATTTATACCGGCGATCCGGTCACC CCGGGCTTTACTTCTGTGCGCCAGGCCGGCGAGTGCGTTTCCGTACAGCTGATTCTGGAA AATGGTGCGGTGGCGGTGGGTGATTGCGCCGCGGTGCAGTACTCCGGTGCCGGTGGTCGC GATCCGCTGTTCCTGGCTGAACATTTTATTCCGTTCCTCAACGACCACATTAAACCGCTG CTCGAAGGTCGCGACGTGGATGCGTTCCTGCCGAACGCCCGTTTCTTCGACAAACTGCGT ATCGACGGTAATTTGCTGCATACCGCCGTTCGCTACGGTCTGTCACAGGCACTGCTTGAT GCCACCGCGCTGGCCTCGGGCCGCCTGAAAACGGAAGTGGTGTGTGATGAATGGCAACTG CCCTGCGTACCGGAAGCCATTCCATTATTTGGTCAGAGCGGCGACGATCGCTACATCGCC GTCGACAAGATGATCCTCAAAGGGGTTGACGTCCTGCCGCATGCGCTTATCAACAACGTG GAAGAGAAGCTCGGTTTCAAAGGCGAAAAACTGCGTGAGTACGTGCGCTGGTTGTCCGAC CGTATTCTCAGCCTGCGCAGCAGCCCACGCTACCATCCGACGCTGCATATCGATGTGTAT GGCACCATCGGACTGATCTTCGATATGGACCCGGTACGCTGCGCCGAGTACATCGCCAGC CTGGAAAAAGAGGCTCAGGGTCTGCCGCTGTACATTGAAGGCCCGGTTGATGCAGGCAAC AAGCCGGATCAGATCCGCATGCTGACCGCCATCACCAAAGAGCTGACCCGCCTGGGTTCC GGCGTGAAAATTGTCGCAGACGAATGGTGTAACACCTATCAGGACATTGTGGACTTCACC GATGCCGGTAGCTGCCACATGGTGCAGATCAAAACCCCGGATCTCGGTGGCATTCACAAC ATCGTTGACGCGGTGCTGTACTGCAACAAACACGGGATGGAAGCCTACCAGGGCGGTACC TGTAACGAAACCGAAATCAGCGCCCGCACCTGCGTACATGTGGCTCTCGCCGCACGTCCG ATGCGTATGCTGATCAAGCCTGGCATGGGCTTCGATGAAGGTCTCAATATCGTGTTTAAC GAAATGAACCGCACCATCGCGCTGTTGCAGACTAAGGATTAA PF07476 MAAL_C PF05034 MAAL_N "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines succinic_acid dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine alcohol organonitrogen compound 2AS ACB Beta-Methyl-Aspartic Acid D-methyl aspartic acid logP -3.3 ALOGPS logS -0.18 ALOGPS Water Solubility 9.74e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2R,3S)-2-amino-3-methylbutanedioic acid ChemAxon Traditional IUPAC Name 3-methyl-aspartic acid ChemAxon Molecular Weight 147.1293 ChemAxon Monoisotopic Weight 147.053157781 ChemAxon SMILES C[C@@H]([C@@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C5H9NO4 ChemAxon InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1 ChemAxon InChIKey InChIKey=LXRUAYBIUSUULX-STHAYSLISA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 31.11 ChemAxon Polarizability 13.14 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 9.68 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287600 PubChem Substance 46507756 PDB ACB "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Polyamines Carboxylic Acids Dialkylamines Monoalkylamines dicarboxylic acid derivative polyol secondary aliphatic amine enolate secondary amine polyamine carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS -1.2 ALOGPS Water Solubility 1.43e+01 g/l ALOGPS logP -5 ChemAxon IUPAC Name (2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid ChemAxon Molecular Weight 218.2502 ChemAxon Monoisotopic Weight 218.126657074 ChemAxon SMILES C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C9H18N2O4 ChemAxon InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 ChemAxon InChIKey InChIKey=XCYPSOHOIAZISD-RQJHMYQMSA-N ChemAxon Polar Surface Area (PSA) 112.65 ChemAxon Refractivity 53.16 ChemAxon Polarizability 23 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.66 ChemAxon pKa (strongest basic) 10.68 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754073 PubChem Substance 46507581 ChemSpider 11312319 PDB MCL BE0001460 4-hydroxy-tetrahydrodipicolinate synthase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 4-hydroxy-tetrahydrodipicolinate synthase Intracellular trafficking, secretion, and vesicular transport L-aspartate 4-semialdehyde + pyruvate = dihydrodipicolinate + 2 H(2)O dapA Cytoplasm None 5.96 32391.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 GenBank Protein Database 4982086 UniProtKB Q9X1K9 UniProt Accession DAPA_THEMA DHDPS EC 4.2.1.52 >Dihydrodipicolinate synthase MFRGVGTAIVTPFKNGELDLESYERLVRYQLENGVNALIVLGTTGESPTVNEDEREKLVS RTLEIVDGKIPVIVGAGTNSTEKTLKLVKQAEKLGANGVLVVTPYYNKPTQEGLYQHYKY ISERTDLGIVVYNVPGRTGVNVLPETAARIAADLKNVVGIKEANPDIDQIDRTVSLTKQA RSDFMVWSGNDDRTFYLLCAGGDGVISVVSNVAPKQMVELCAEYFSGNLEKSREVHRKLR PLMKALFVETNPIPVKAALNLMGFIENELRLPLVPASEKTVELLRNVLKESGLL >885 bp TCATAGCAATCCACTCTCCTTGAGAACGTTTCTGAGAAGTTCCACCGTCTTTTCACTGGC AGGTACAAGCGGTAGTCTCAGCTCGTTCTCGATGAATCCCATGAGATTCAAAGCGGCTTT AACTGGTATCGGATTTGTTTCCACGAACAGTGCCTTCATGAGAGGTCTGAGTTTTCTGTG AACCTCCCTCGATTTTTCGAGGTTTCCGCTGAAGTACTCTGCGCAGAGTTCTACCATCTG TTTCGGTGCCACGTTCGACACAACAGAGATGACGCCGTCTCCACCCGCGCAGAGGAGATA GAACGTTCTATCATCGTTGCCGGACCACACCATGAAATCGCTTCTTGCCTGTTTTGTCAG TGATACCGTCCTGTCTATCTGGTCTATATCCGGGTTCGCCTCTTTTATTCCCACCACGTT CTTGAGGTCCGCAGCGATCCTTGCAGCAGTTTCCGGGAGAACGTTCACACCGGTTCTTCC GGGCACGTTGTAAACAACGATCCCGAGATCCGTTCTCTCAGAGATGTACTTGTAGTGCTG ATAGAGTCCTTCCTGTGTGGGCTTGTTGTAATACGGGGTGACCACAAGAACTCCGTTCGC TCCGAGTTTTTCCGCCTGCTTGACGAGTTTCAGCGTTTTTTCGGTGGAATTCGTTCCCGC TCCCACGATCACAGGGATTTTCCCATCGACGATCTCGAGAGTTCTGGAAACGAGCTTTTC TCTCTCGTCTTCGTTGACGGTTGGTGATTCACCTGTCGTTCCAAGGACGATCAACGCGTT GACGCCGTTTTCGAGCTGATACCTGACAAGCCTCTCGTAAGACTCAAGATCAAGCTCACC ATTTTTGAATGGTGTAACGATAGCAGTTCCTACTCCTCTGAACAT PF00701 DHDPS "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Guanidines Dialkylamines Enolates Carboxylic Acids Polyamines Amidines dicarboxylic acid derivative polyol guanidine secondary amine secondary aliphatic amine enolate carboxylic acid polyamine amidine amine alcohol organonitrogen compound logP -2.8 ALOGPS logS -2.6 ALOGPS Water Solubility 6.58e-01 g/l ALOGPS logP -5.5 ChemAxon IUPAC Name (2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name (2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid ChemAxon Molecular Weight 246.2636 ChemAxon Monoisotopic Weight 246.132805084 ChemAxon SMILES NC(=N)NCCC[C@@H](NCCC(O)=O)C(O)=O ChemAxon Molecular Formula C9H18N4O4 ChemAxon InChI InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m1/s1 ChemAxon InChIKey InChIKey=OHWCFZJEIHZWMN-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 148.53 ChemAxon Refractivity 69.48 ChemAxon Polarizability 24.67 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.72 ChemAxon pKa (strongest basic) 12.13 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936915 PubChem Substance 46505010 PDB CMA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Thioethers Enolates Polyamines Carboxylic Acids Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine thioether carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.6 ALOGPS logS -2.1 ALOGPS Water Solubility 1.98e+00 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name 5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid ChemAxon Traditional IUPAC Name 5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid ChemAxon Molecular Weight 235.301 ChemAxon Monoisotopic Weight 235.087828727 ChemAxon SMILES N[C@@H](CCSCCCCC(O)=O)C(O)=O ChemAxon Molecular Formula C9H17NO4S ChemAxon InChI InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1 ChemAxon InChIKey InChIKey=BMONDXDFXRPNKQ-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 57.78 ChemAxon Polarizability 25.23 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.55 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446994 PubChem Substance 46505551 ChemSpider 2757972 PDB CBH BE0000845 Betaine--homocysteine S-methyltransferase 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Betaine--homocysteine S-methyltransferase 1 Amino acid transport and metabolism Involved in the regulation of homocysteine metabolism. Converts betaine and homocysteine to dimethylglycine and methionine, respectively. This reaction is also required for the irreversible oxidation of choline BHMT 5q13.1-q15 Cytoplasm None 6.85 44971.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1047 GenAtlas BHMT GeneCards BHMT GenBank Gene Database U50929 GenBank Protein Database 1522683 UniProtKB Q93088 UniProt Accession BHMT1_HUMAN EC 2.1.1.5 >Betaine--homocysteine S-methyltransferase MPPVGGKKAKKGILERLNAGEIVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLH REFLRAGSNVMQTFTFYASEDKLENRGNYVLEKISGQEVNEAACDIARQVADEGDALVAG GVSQTPSYLSCKSETEVKKVFLQQLEVFMKKNVDFLIAEYFEHVEEAVWAVETLIASGKP VAATMCIGPEGDLHGVPPGECAVRLVKAGASIIGVNCHFDPTISLKTVKLMKEGLEAAQL KAHLMSQPLAYHTPDCNKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCC GFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWVRARARKEYWENLRIASG RPYNPSMSKPDGWGVTKGTAELMQQKEATTEQQLKELFEKQKFKSQ >1221 bp ATGCCACCCGTTGGGGGCAAAAAGGCCAAGAAGGGCATCCTAGAACGTTTAAATGCTGGA GAGATTGTGATTGGAGATGGAGGGTTTGTCTTTGCACTGGAGAAGAGGGGCTACGTAAAG GCAGGACCCTGGACTCCTGAAGCTGCTGTGGAGCACCCAGAAGCAGTTCGCCAGCTTCAT CGAGAGTTCCTCAGAGCTGGCTCAAACGTCATGCAGACCTTCACCTTCTATGCGAGTGAA GACAAGCTGGAGAACAGGGGCAACTATGTCTTAGAGAAGATATCTGGGCAGGAAGTCAAT GAAGCTGCTTGCGACATCGCCCGACAAGTGGCTGATGAAGGAGATGCTTTGGTAGCAGGA GGAGTGAGTCAGACACCTTCATACCTTAGCTGCAAGAGTGAAACTGAAGTCAAAAAAGTA TTTCTGCAACAGTTAGAGGTCTTTATGAAGAAGAACGTGGACTTCTTGATTGCAGAGTAT TTTGAACACGTTGAAGAAGCTGTGTGGGCAGTTGAAACCTTGATAGCATCCGGTAAACCT GTGGCAGCAACCATGTGCATTGGCCCAGAAGGAGATTTGCATGGCGTGCCCCCCGGCGAG TGTGCAGTGCGCCTGGTGAAAGCAGGAGCATCCATCATTGGTGTGAACTGCCACTTTGAC CCCACCATTAGTTTAAAAACAGTGAAGCTCATGAAGGAGGGCTTGGAGGCTGCCCAACTG AAAGCTCACCTGATGAGCCAGCCCTTGGCTTACCACACTCCTGACTGCAACAAGCAGGGA TTCATCGATCTCCCAGAATTCCCATTTGGACTGGAACCCAGAGTTGCCACCAGATGGGAT ATTCAAAAATACGCCAGAGAGGCCTACAACCTGGGGGTCAGGTACATTGGCGGGTGCTGT GGATTTGAGCCCTACCACATCAGGGCAATTGCAGAGGAGCTGGCCCCAGAAAGGGGCTTT TTGCCACCAGCTTCAGAAAAACATGGCAGCTGGGGAAGTGGTTTGGACATGCACACCAAA CCCTGGGTTAGAGCAAGGGCCAGGAAGGAATACTGGGAGAATCTTCGGATAGCCTCAGGC CGGCCATACAACCCTTCAATGTCAAAGCCAGATGGCTGGGGAGTGACCAAAGGAACAGCC GAGCTGATGCAGCAGAAAGAAGCCACAACTGAGCAGCAGCTGAAAGAGCTCTTTGAAAAA CAAAAATTCAAATCACAGTAG PF02574 S-methyl_trans function transferase activity, transferring one-carbon groups function methyltransferase activity function homocysteine S-methyltransferase activity function S-methyltransferase activity function catalytic activity function transferase activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Alpha-hydrogen Aldehydes Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine alpha-hydrogen aldehyde amine primary amine primary aliphatic amine organonitrogen compound aldehyde logP -2.2 ALOGPS logS -0.47 ALOGPS Water Solubility 4.94e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-2-amino-6-oxohexanoic acid ChemAxon Traditional IUPAC Name allysine ChemAxon Molecular Weight 145.1564 ChemAxon Monoisotopic Weight 145.073893223 ChemAxon SMILES N[C@@H](CCCC=O)C(O)=O ChemAxon Molecular Formula C6H11NO3 ChemAxon InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 34.96 ChemAxon Polarizability 14.58 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.25 ChemAxon pKa (strongest basic) 9.33 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 17917 PubChem Compound 160603 PubChem Substance 46505195 KEGG Compound C04076 ChemSpider 202 PDB DO2 BE0001643 Glutaminase-asparaginase Pseudomonas putida (strain KT2440) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutaminase-asparaginase Amino acid transport and metabolism L-glutamine + H(2)O = L-glutamate + NH(3) ansB Periplasm None 7.85 38608.0 Pseudomonas putida (strain KT2440) GenBank Gene Database AE015451 GenBank Protein Database 24984014 UniProtKB Q88K39 UniProt Accession ASPQ_PSEPK EC 3.5.1.38 Glutaminase-asparaginase precursor L-ASNase/L-GLNase L-asparagine/L- glutamine amidohydrolase >Glutaminase-asparaginase precursor MNAALKTFAPSALALLLILPSSASAKEAETQQKLANVVILATGGTIAGAGASAANSATYQ AAKLGVDKLIAGVPELADIANVRGEQVMQIASESISNDDLLKLGKRVAELAESKDVDGIV ITHGTDTLEETAFFLNLVEKTDKPIVVVGSMRPGTAMSADGMLNLYNAVAVASDKQSRGK GVLVTMNDEIQSGRDVSKAVNIKTEAFKSAWGPMGMVVEGKSYWFRLPAKRHTVNSEFDI KQISSLPQVDIAYGYGNVTDTAYKALAQNGAKALIHAGTGNGSVSSRVVPALQELRKNGV QIIRSSHVNQGGFVLRNAEQPDDKNDWVVAHDLNPQKARILAMVAMTKTQDSKELQRIFW EY >1089 bp TCAGTACTCCCAGAAGATCCGCTGCAGCTCTTTGCTGTCCTGGGTCTTGGTCATCGCTAC CATCGCCAGGATCCGCGCTTTTTGCGGGTTCAGGTCGTGAGCCACGACCCAGTCGTTCTT GTCATCCGGCTGTTCGGCATTACGCAGTACGAAACCACCCTGGTTGACATGCGACGAGCG GATGATCTGCACGCCGTTCTTGCGCAGTTCTTGCAGCGCCGGGACTACCCGCGACGATAC CGAACCGTTGCCGGTACCGGCATGGATCAGCGCCTTGGCGCCGTTCTGTGCCAGGGCCTT GTAGGCGGTGTCGGTGACGTTGCCATAGCCATACGCAATGTCTACCTGCGGCAGGCTGCT GATCTGCTTGATATCGAACTCGGAATTGACCGTATGGCGCTTGGCCGGCAGGCGGAACCA GTACGATTTGCCTTCCACCACCATGCCCATCGGGCCCCAGGCGCTCTTGAAGGCTTCGGT CTTGATGTTGACCGCCTTGCTCACATCGCGGCCGGACTGGATCTCGTCGTTCATGGTCAC CAGCACGCCCTTGCCACGCGACTGCTTGTCGCTGGCTACGGCCACGGCGTTGTACAGGTT GAGCATGCCGTCGGCGGACATGGCGGTACCCGGACGCATCGAGCCGACCACCACGATTGG CTTGTCGGTCTTCTCTACCAGGTTGAGGAAGAAGGCGGTTTCTTCGAGGGTATCGGTGCC GTGGGTGATGACGATGCCGTCCACGTCCTTGCTTTCGGCCAGCTCGGCGACGCGCTTGCC CAGCTTCAGCAGGTCGTCATTGCTGATGCTCTCGGAGGCGATCTGCATCACTTGCTCGCC ACGTACATTGGCGATGTCGGCCAGTTCCGGCACGCCGGCGATGAGCTTGTCGACGCCCAG CTTGGCAGCCTGGTAAGTGGCGCTGTTGGCAGCGCTGGCACCGGCGCCGGCAATGGTGCC GCCGGTGGCGAGGATGACCACGTTGGCCAGCTTCTGTTGGGTTTCGGCTTCTTTGGCCGA GGCGCTGGATGGCAGGATCAGCAGCAGGGCGAGTGCGCTTGGGGCGAAGGTTTTCAGTGC GGCATTCAT PF00710 Asparaginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function asparaginase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process asparagine metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Alpha-hydrogen Aldehydes Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine alpha-hydrogen aldehyde amine primary amine primary aliphatic amine organonitrogen compound aldehyde logP -2.6 ALOGPS logS 0.04 ALOGPS Water Solubility 1.44e+02 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name (2S)-2-amino-5-oxopentanoic acid ChemAxon Traditional IUPAC Name 4-carboxy-4-aminobutanal ChemAxon Molecular Weight 131.1299 ChemAxon Monoisotopic Weight 131.058243159 ChemAxon SMILES N[C@@H](CCC=O)C(O)=O ChemAxon Molecular Formula C5H9NO3 ChemAxon InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 30.36 ChemAxon Polarizability 12.56 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.12 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 41433 PubChem Compound 193305 PubChem Substance 46507715 PDB CAB BE0001643 Glutaminase-asparaginase Pseudomonas putida (strain KT2440) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutaminase-asparaginase Amino acid transport and metabolism L-glutamine + H(2)O = L-glutamate + NH(3) ansB Periplasm None 7.85 38608.0 Pseudomonas putida (strain KT2440) GenBank Gene Database AE015451 GenBank Protein Database 24984014 UniProtKB Q88K39 UniProt Accession ASPQ_PSEPK EC 3.5.1.38 Glutaminase-asparaginase precursor L-ASNase/L-GLNase L-asparagine/L- glutamine amidohydrolase >Glutaminase-asparaginase precursor MNAALKTFAPSALALLLILPSSASAKEAETQQKLANVVILATGGTIAGAGASAANSATYQ AAKLGVDKLIAGVPELADIANVRGEQVMQIASESISNDDLLKLGKRVAELAESKDVDGIV ITHGTDTLEETAFFLNLVEKTDKPIVVVGSMRPGTAMSADGMLNLYNAVAVASDKQSRGK GVLVTMNDEIQSGRDVSKAVNIKTEAFKSAWGPMGMVVEGKSYWFRLPAKRHTVNSEFDI KQISSLPQVDIAYGYGNVTDTAYKALAQNGAKALIHAGTGNGSVSSRVVPALQELRKNGV QIIRSSHVNQGGFVLRNAEQPDDKNDWVVAHDLNPQKARILAMVAMTKTQDSKELQRIFW EY >1089 bp TCAGTACTCCCAGAAGATCCGCTGCAGCTCTTTGCTGTCCTGGGTCTTGGTCATCGCTAC CATCGCCAGGATCCGCGCTTTTTGCGGGTTCAGGTCGTGAGCCACGACCCAGTCGTTCTT GTCATCCGGCTGTTCGGCATTACGCAGTACGAAACCACCCTGGTTGACATGCGACGAGCG GATGATCTGCACGCCGTTCTTGCGCAGTTCTTGCAGCGCCGGGACTACCCGCGACGATAC CGAACCGTTGCCGGTACCGGCATGGATCAGCGCCTTGGCGCCGTTCTGTGCCAGGGCCTT GTAGGCGGTGTCGGTGACGTTGCCATAGCCATACGCAATGTCTACCTGCGGCAGGCTGCT GATCTGCTTGATATCGAACTCGGAATTGACCGTATGGCGCTTGGCCGGCAGGCGGAACCA GTACGATTTGCCTTCCACCACCATGCCCATCGGGCCCCAGGCGCTCTTGAAGGCTTCGGT CTTGATGTTGACCGCCTTGCTCACATCGCGGCCGGACTGGATCTCGTCGTTCATGGTCAC CAGCACGCCCTTGCCACGCGACTGCTTGTCGCTGGCTACGGCCACGGCGTTGTACAGGTT GAGCATGCCGTCGGCGGACATGGCGGTACCCGGACGCATCGAGCCGACCACCACGATTGG CTTGTCGGTCTTCTCTACCAGGTTGAGGAAGAAGGCGGTTTCTTCGAGGGTATCGGTGCC GTGGGTGATGACGATGCCGTCCACGTCCTTGCTTTCGGCCAGCTCGGCGACGCGCTTGCC CAGCTTCAGCAGGTCGTCATTGCTGATGCTCTCGGAGGCGATCTGCATCACTTGCTCGCC ACGTACATTGGCGATGTCGGCCAGTTCCGGCACGCCGGCGATGAGCTTGTCGACGCCCAG CTTGGCAGCCTGGTAAGTGGCGCTGTTGGCAGCGCTGGCACCGGCGCCGGCAATGGTGCC GCCGGTGGCGAGGATGACCACGTTGGCCAGCTTCTGTTGGGTTTCGGCTTCTTTGGCCGA GGCGCTGGATGGCAGGATCAGCAGCAGGGCGAGTGCGCTTGGGGCGAAGGTTTTCAGTGC GGCATTCAT PF00710 Asparaginase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function asparaginase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process aspartate family amino acid metabolism process asparagine metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Imidothioic Acids and Derivatives Amidines Polyamines Carboxylic Acids Monoalkylamines imidothioic acid or derivative carboxylic acid enolate polyamine amidine amine primary aliphatic amine organonitrogen compound primary amine logP -2.1 ALOGPS logS -2 ALOGPS Water Solubility 2.00e+00 g/l ALOGPS logP -4.5 ChemAxon IUPAC Name (2S)-2-amino-5-[(E)-(C-sulfanylcarbonimidoyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name L-thiocitrulline ChemAxon Molecular Weight 191.251 ChemAxon Monoisotopic Weight 191.072847365 ChemAxon SMILES N[C@@H](CCC\N=C(/N)S)C(O)=O ChemAxon Molecular Formula C6H13N3O2S ChemAxon InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 ChemAxon InChIKey InChIKey=BKGWACHYAMTLAF-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 101.7 ChemAxon Refractivity 48.1 ChemAxon Polarizability 19.68 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.59 ChemAxon pKa (strongest basic) 15 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 2733514 PubChem Substance 46505566 PDB SCI BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxamidines Carboxylic Acids Monoalkylamines amidine enolate carboxylic acid amidine carboxylic acid polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -3.5 ALOGPS logS -2 ALOGPS Water Solubility 1.86e+00 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R)-2-amino-5-ethanimidamidopentanoic acid ChemAxon Traditional IUPAC Name N5-iminoethyl-L-ornithine ChemAxon Molecular Weight 173.2129 ChemAxon Monoisotopic Weight 173.116426739 ChemAxon SMILES CC(=N)NCCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C7H15N3O2 ChemAxon InChI InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m1/s1 ChemAxon InChIKey InChIKey=UYZFAUAYFLEHRC-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 99.2 ChemAxon Refractivity 55.12 ChemAxon Polarizability 18.56 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.53 ChemAxon pKa (strongest basic) 12.82 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 40489058 PubChem Substance 46507343 BindingDB 50072297 PDB ILO BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxamidines Carboxylic Acids Monoalkylamines amidine enolate carboxylic acid amidine carboxylic acid polyamine amine primary amine primary aliphatic amine organonitrogen compound logP 0.29 ALOGPS logS -1.4 ALOGPS Water Solubility 8.79e+00 g/l ALOGPS logP -1.7 ChemAxon IUPAC Name (1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium ChemAxon Traditional IUPAC Name (1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium ChemAxon Molecular Weight 202.274 ChemAxon Monoisotopic Weight 202.155551899 ChemAxon SMILES CCCC(=[NH2+])NCCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C9H20N3O2 ChemAxon InChI InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m1/s1 ChemAxon InChIKey InChIKey=KRILJVOCVSUPMA-SSDOTTSWSA-O ChemAxon Polar Surface Area (PSA) 100.94 ChemAxon Refractivity 65.15 ChemAxon Polarizability 22.95 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.39 ChemAxon pKa (strongest basic) 12.73 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936763 PubChem Substance 46504611 PDB VIO BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Dialkylamines Monoalkylamines carboxylic acid enolate secondary aliphatic amine polyamine secondary amine primary amine amine primary aliphatic amine organonitrogen compound logP -2.4 ALOGPS logS -0.49 ALOGPS Water Solubility 5.15e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R)-2-amino-6-(methylamino)hexanoic acid ChemAxon Traditional IUPAC Name N-methyl-lysine ChemAxon Molecular Weight 160.2141 ChemAxon Monoisotopic Weight 160.121177766 ChemAxon SMILES CNCCCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C7H16N2O2 ChemAxon InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m1/s1 ChemAxon InChIKey InChIKey=PQNASZJZHFPQLE-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 42.58 ChemAxon Polarizability 17.99 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.8 ChemAxon pKa (strongest basic) 10.58 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 40489127 PubChem Substance 46506725 ChemSpider 471673 PDB MLZ "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -0.51 ALOGPS logS -1.8 ALOGPS Water Solubility 2.52e+00 g/l ALOGPS logP -0.72 ChemAxon IUPAC Name (2S)-2-amino-3-cyclohexylpropanoic acid ChemAxon Traditional IUPAC Name β-cyclohexyl-alanine ChemAxon Molecular Weight 171.2368 ChemAxon Monoisotopic Weight 171.125928793 ChemAxon SMILES N[C@@H](CC1CCCCC1)C(O)=O ChemAxon Molecular Formula C9H17NO2 ChemAxon InChI InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1 ChemAxon InChIKey InChIKey=ORQXBVXKBGUSBA-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 46.17 ChemAxon Polarizability 19.36 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.73 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 712421 PubChem Substance 46509087 PDB HAC BE0002842 Zinc finger Y-chromosomal protein Human unknown Zinc finger Y-chromosomal protein Involved in DNA binding Probable transcriptional activator ZFY Yp11.3 Nucleus None 5.99 90506.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12870 GenAtlas ZFY GenBank Gene Database L10393 UniProtKB P08048 UniProt Accession ZFY_HUMAN >Zinc finger Y-chromosomal protein MDEDEFELQPQEPNSFFDGIGADATHMDGDQIVVEIQEAVFVSNIVDSDITVHNFVPDDP DSVVIQDVVEDVVIEEDVQCSDILEEADVSENVIIPEQVLDSDVTEEVSLPHCTVPDDVL ASDITSTSMSMPEHVLTSESMHVCDIGHVEHMVHDSVVEAEIITDPLTSDIVSEEVLVAD CAPEAVIDASGISVDQQDNDKASCEDYLMISLDDAGKIEHDGSTGVTIDAESEMDPCKVD STCPEVIKVYIFKADPGEDDLGGTVDIVESEPENDHGVELLDQNSSIRVPREKMVYMTVN DSQQEDEDLNVAEIADEVYMEVIVGEEDAAVAAAAAAVHEQQIDEDEMKTFVPIAWAAAY GNNSDGIENRNGTASALLHIDESAGLGRLAKQKPKKKRRPDSRQYQTAIIIGPDGHPLTV YPCMICGKKFKSRGFLKRHMKNHPEHLAKKKYHCTDCDYTTNKKISLHNHLESHKLTSKA EKAIECDECGKHFSHAGALFTHKMVHKEKGANKMHKCKFCEYETAEQGLLNRHLLAVHSK NFPHICVECGKGFRHPSELRKHMRIHTGEKPYQCQYCEYRSADSSNLKTHIKTKHSKEMP FKCDICLLTFSDTKEVQQHTLVHQESKTHQCLHCDHKSSNSSDLKRHVISVHTKDYPHKC EMCEKGFHRPSELKKHVAVHKGKKMHQCRHCDFKIADPFVLSRHILSVHTKDLPFRCKRC RKGFRQQNELKKHMKTHSGRKVYQCEYCEYSTTDASGFKRHVISIHTKDYPHRCEYCKKG FRRPSEKNQHIMRHHKEVGLP >2406 bp ATGGATGAAGATGAATTTGAATTGCAGCCACAAGAGCCAAACTCATTTTTTGATGGAATA GGAGCTGATGCTACACACATGGATGGTGATCAGATTGTTGTGGAAATACAAGAAGCAGTT TTTGTTTCTAATATTGTGGATTCTGACATAACTGTGCATAACTTTGTTCCTGATGACCCA GACTCAGTTGTAATCCAAGATGTTGTTGAAGATGTTGTCATAGAGGAGGATGTTCAGTGC TCAGATATCTTAGAAGAGGCAGATGTATCTGAAAATGTCATCATTCCTGAGCAAGTGCTG GACTCAGATGTAACTGAAGAAGTTTCTTTACCACACTGCACAGTCCCAGATGATGTTTTA GCTTCTGACATTACTTCAACCTCAATGTCTATGCCAGAACATGTTTTAACGAGTGAATCC ATGCATGTGTGTGACATTGGACATGTTGAACATATGGTGCATGATAGTGTAGTGGAAGCA GAAATCATTACTGATCCTCTGACGAGTGACATAGTTTCAGAAGAAGTATTGGTAGCAGAC TGTGCCCCTGAAGCAGTCATAGATGCCAGCGGGATCTCAGTGGACCAGCAAGATAATGAC AAAGCCAGCTGTGAGGACTACCTAATGATTTCGTTGGATGATGCTGGCAAAATAGAACAT GATGGTTCCACTGGAGTGACCATCGATGCAGAATCAGAAATGGATCCTTGTAAAGTGGAT AGCACTTGTCCTGAAGTCATCAAGGTGTACATTTTTAAAGCTGACCCTGGAGAAGATGAC TTAGGTGGAACTGTAGACATTGTGGAGAGTGAACCTGAAAATGATCATGGAGTTGAACTA CTTGATCAGAACAGCAGTATTCGTGTTCCCAGGGAAAAGATGGTTTATATGACTGTCAAT GACTCTCAACAAGAAGATGAAGATTTAAATGTTGCTGAAATTGCTGATGAAGTTTATATG GAAGTGATCGTAGGAGAGGAGGATGCTGCTGTTGCACGAGCAGCAGCTGCTGTGCATGAG CAGCAAATTGATGAGGATGAAATGAAAACCTTCGTACCAATTGCATGGGCAGCAGCTTAT GGTAATAATTCTGATGGAATTGAAAACCGGAATGGCACTGCAAGTGCCCTCTTGCACATA GATGAGTCTGCTGGCCTTGGCAGACTGGCTAAACAGAAACCAAAGAAAAAGAGAAGACCT GATTCCAGGCAGTACCAAACAGCAATAATTATTGGCCCTGATGGTCATCCTTTGACTGTC TATCCTTGCATGATTTGTGGGAAGAAGTTTAAGTCGAGGGGTTTTTTGAAAAGACACATG AAAAACCATCCTGAACACCTTGCCAAGAAGAAGTACCACTGTACTGACTGTGATTACACT ACCAATAAGAAGATAAGTTTACATAACCACCTGGAGAGCCACAAGCTGACCAGCAAGGCA GAGAAGGCCATTGAATGTGATGAGTGTGGGAAGCATTTTTCTCATGCAGGGGCTTTGTTT ACTCACAAAATGGTGCATAAGGAAAAAGGGGCCAACAAAATGCACAAGTGTAAATTCTGT GAATATGAGACAGCTGAACAGGGGTTATTGAATCGCCACCTCTTGGCAGTCCACAGCAAG AACTTTCCTCATATTTGTGTGGAGTGTGGTAAAGGTTTCCGACACCCGTCGGAACTGAGA AAGCACATGCGAATCCATACCGGCGAGAAGCCATACCAATGCCAGTACTGTGAATATAGG TCTGCAGACTCTTCTAACTTGAAAACACATATAAAAACAAAGCATAGTAAAGAGATGCCA TTCAAGTGTGACATTTGTCTTCTGACTTTCTCAGATACCAAAGAAGTGCAGCAACATACT CTTGTCCACCAAGAAAGCAAAACACATCAGTGTTTGCATTGCGACCACAAGAGTTCAAAC TCAAGTGATTTGAAACGACATGTAATTTCAGTTCATACGAAAGACTATCCTCATAAGTGT GAGATGTGCGAGAAAGGCTTTCACAGGCCTTCAGAACTTAAGAAACATGTGGCTGTCCAC AAAGGTAAAAAAATGCACCAATGTAGACATTGTGACTTTAAGATTGCAGACCCATTTGTT CTAAGTCGCCATATTCTCTCAGTTCACACAAAGGATCTTCCATTTAGGTGTAAGAGATGT AGAAAGGGATTTAGGCAACAAAATGAGCTTAAAAAGCATATGAAGACACACAGTGGCAGG AAAGTATATCAGTGTGAGTACTGTGAGTATAGCACTACAGATGCCTCAGGCTTTAAACGG CACGTTATTTCCATTCATACAAAAGACTATCCTCATCGGTGTGAGTACTGCAAGAAAGGC TTCCGAAGACCTTCAGAAAAGAACCAGCACATAATGAGACACCATAAAGAAGTTGGTCTG CCCTAA PF00096 zf-C2H2 PF04704 Zfx_Zfy_act component organelle component nucleus component membrane-bound organelle component intracellular membrane-bound organelle function cation binding function transition metal ion binding function zinc ion binding function metal ion binding function transcription regulator activity function nucleic acid binding function DNA binding function binding function ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of biological process process regulation of physiological process process regulation of metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -1.4 ALOGPS logS -0.69 ALOGPS Water Solubility 2.98e+01 g/l ALOGPS logP -1.2 ChemAxon IUPAC Name (2S)-2-amino-2,4-dimethylpentanoic acid ChemAxon Traditional IUPAC Name 2-methylleucine ChemAxon Molecular Weight 145.1995 ChemAxon Monoisotopic Weight 145.110278729 ChemAxon SMILES CC(C)C[C@](C)(N)C(O)=O ChemAxon Molecular Formula C7H15NO2 ChemAxon InChI InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1 ChemAxon InChIKey InChIKey=ARSWQPLPYROOBG-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 38.88 ChemAxon Polarizability 16.02 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.81 ChemAxon pKa (strongest basic) 9.76 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446181 PubChem Substance 46508534 PDB 2ML BE0002016 Branched-chain-amino-acid aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Branched-chain-amino-acid aminotransferase Amino acid transport and metabolism Acts on leucine, isoleucine and valine ilvE None 5.62 34094.0 Escherichia coli (strain K12) GenBank Gene Database X02413 UniProtKB P0AB80 UniProt Accession ILVE_ECOLI BCAT EC 2.6.1.42 Transaminase B >Branched-chain-amino-acid aminotransferase MTTKKADYIWFNGEMVRWEDAKVHVMSHALHYGTSVFEGIRCYDSHKGPVVFRHREHMQR LHDSAKIYRFPVSQSIDELMEACRDVIRKNNLTSAYIRPLIFVGDVGMGVNPPAGYSTDV IIAAFPWGAYLGAEALEQGIDAMVSSWNRAAPNTIPTAAKAGGNYLSSLLVGSEARRHGY QEGIALDVNGYISEGAGENLFEVKDGVLFTPPFTSSALPGITRDAIIKLAKELGIEVREQ VLSRESLYLADEVFMSGTAAEITPVRSVDGIQVGEGRCGPVTKRIQQAFFGLFTGETEDK WGWLDQVNQ PF01063 Aminotran_4 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function branched-chain-amino-acid transaminase activity function catalytic activity process amino acid and derivative metabolism process branched chain family amino acid metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -1.7 ALOGPS logS -0.06 ALOGPS Water Solubility 1.14e+02 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name (2S,3R)-2-amino-3-methylpentanoic acid ChemAxon Traditional IUPAC Name allo-isoleucine ChemAxon Molecular Weight 131.1729 ChemAxon Monoisotopic Weight 131.094628665 ChemAxon SMILES CC[C@@H](C)[C@H](N)C(O)=O ChemAxon Molecular Formula C6H13NO2 ChemAxon InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 ChemAxon InChIKey InChIKey=AGPKZVBTJJNPAG-UHNVWZDZSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 34.09 ChemAxon Polarizability 14.23 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.79 ChemAxon pKa (strongest basic) 9.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 22359 PubChem Compound 99288 PubChem Substance 46504618 ChemSpider 769 PDB IIL "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -1.9 ALOGPS logS -0.93 ALOGPS Water Solubility 2.29e+01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2S,4S)-2-amino-4-carboxy-4-methylbutanoic acidium ChemAxon Traditional IUPAC Name 2s,4r-4-methylglutamate ChemAxon Molecular Weight 162.1638 ChemAxon Monoisotopic Weight 162.076632877 ChemAxon SMILES C[C@@H](C[C@H](N)C([OH2+])=O)C(O)=O ChemAxon Molecular Formula C6H12NO4 ChemAxon InChI InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m0/s1 ChemAxon InChIKey InChIKey=KRKRAOXTGDJWNI-IMJSIDKUSA-O ChemAxon Polar Surface Area (PSA) 93.98 ChemAxon Refractivity 48.3 ChemAxon Polarizability 15.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.01 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936670 PubChem Substance 46508238 PDB SYM BE0000826 Glutamate receptor ionotropic, kainate 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor ionotropic, kainate 2 Involved in ionotropic glutamate receptor activity L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. May be involved in the transmission of light information from the retina to the hypothalamus. This receptor binds domoate > kainate > quisqualate > 6-cyano-7-nitroquinoxaline-2,3-dione > L-glutamate = 6,7- dinitroquinoxaline-2,3-dione > dihydrokainate GRIK2 6q16.3-q21 Membrane; multi-pass membrane protein 562-582 601-621 636-656 820-840 8.01 102585.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4580 GenAtlas GRIK2 GeneCards GRIK2 GenBank Gene Database U16126 GenBank Protein Database 790532 IUPHAR 451 Guide to Pharmacology 75 UniProtKB Q13002 UniProt Accession GRIK2_HUMAN EAA4 Excitatory amino acid receptor 4 GluR-6 GluR6 Glutamate receptor 6 Glutamate receptor, ionotropic kainate 2 precursor >Glutamate receptor, ionotropic kainate 2 precursor MKIIFPILSNPVFRRTVKLLLCLLWIGYSQGTTHVLRFGGIFEYVESGPMGAEELAFRFA VNTINRNRTLLPNTTLTYDTQKINLYDSFEASKKACDQLSLGVAAIFGPSHSSSANAVQS ICNALGVPHIQTRWKHQVSDNKDSFYVSLYPDFSSLSRAILDLVQFFKWKTVTVVYDDST GLIRLQELIKAPSRYNLRLKIRQLPADTKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILK QALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRILNTENTQVSSIIEKWSMER LQAPPKPDSGLLDGFMTTDAALMYDAVHVVSVAVQQFPQMTVSSLQCNRHKPWRFGTRFM SLIKEAHWEGLTGRITFNKTNGLRTDFDLDVISLKEEGLEKIGTWDPASGLNMTESQKGK PANITDSLSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEI RLVEDGKYGAQDDANGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISI LYRKPNGTNPGVFSFLNPLSPDIWMYILLAYLGVSCVLFVIARFSPYEWYNPHPCNPDSD VVENNFTLLNSFWFGVGALMQQGSELMPKALSTRIVGGIWWFFTLIIISSYTANLAAFLT VERMESPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKS NEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITI AILQLQEEGKLHMMKEKWWRGNGCPEEESKEASALGVQNIGGIFIVLAAGLVLSVFVAVG EFLYKSKKNAQLEKRSFCSAMVEELRMSLKCQRRLKHKPQAPVIVKTEEVINMHTFNDRR LPGKETMA >2727 bp ATGAAGATTATTTTCCCGATTCTAAGTAATCCAGTCTTCAGGCGCACCGTTAAACTCCTG CTCTGTTTACTGTGGATTGGATATTCTCAAGGAACCACACATGTATTAAGATTTGGTGGT ATTTTTGAATATGTGGAATCTGGCCCAATGGGAGCTGAGGAACTTGCATTCAGATTTGCT GTGAACACAATTAACAGAAACAGAACATTGCTACCCAATACTACCCTTACCTATGATACC CAGAAGATAAACCTTTATGATAGTTTTGAAGCATCCAAGAAAGCCTGTGATCAGCTGTCT CTTGGGGTGGCTGCCATCTTCGGGCCTTCACACAGCTCATCAGCAAACGCAGTGCAGTCC ATCTGCAATGCTCTGGGAGTTCCCCACATACAGACCCGCTGGAAGCACCAGGTGTCAGAC AACAAAGATTCCTTCTATGTCAGTCTCTACCCAGACTTCTCTTCACTCAGCCGTGCCATT TTAGACCTGGTGCAGTTTTTCAAGTGGAAAACCGTCACGGTTGTGTATGATGACAGCACT GGTCTCATTCGTTTGCAAGAGCTCATCAAAGCTCCATCAAGGTATAATCTTCGACTCAAA ATTCGTCAGTTACCTGCTGATACAAAGGATGCAAAACCCTTACTAAAAGAAATGAAAAGA GGCAAGGAGTTTCATGTAATCTTTGATTGTAGCCATGAAATGGCAGCAGGCATTTTAAAA CAGGCATTAGCTATGGGAATGATGACAGAATACTATCATTATATCTTTACCACTCTGGAC CTCTTTGCTCTTGATGTTGAGCCCTACCGATACAGTGGTGTTAACATGACAGGGTTCAGA ATATTAAATACAGAAAATACCCAAGTCTCCTCCATCATTGAAAAGTGGTCGATGGAACGA TTGCAGGCACCTCCGAAACCCGATTCAGGTTTGCTGGATGGATTTATGACGACTGATGCT GCTCTAATGTATGATGCTGTGCATGTGGTGTCTGTGGCCGTTCAACAGTTTCCCCAGATG ACAGTCAGTTCCTTGCAGTGTAATCGACATAAACCCTGGCGCTTCGGGACCCGCTTTATG AGTCTAATTAAAGAGGCACATTGGGAAGGCCTCACAGGCAGAATAACTTTCAACAAAACC AATGGCTTGAGAACAGATTTTGATTTGGATGTGATCAGTCTGAAGGAAGAAGGTCTAGAA AAGATTGGAACGTGGGATCCAGCCAGTGGCCTGAATATGACAGAAAGTCAAAAGGGAAAG CCAGCGAACATCACAGATTCCTTATCCAATCGTTCTTTGATTGTTACCACCATTTTGGAA GAGCCTTATGTCCTTTTTAAGAAGTCTGACAAACCTCTCTATGGTAATGATCGATTTGAA GGCTATTGCATTGATCTCCTCAGAGAGTTATCTACAATCCTTGGCTTTACATATGAAATT AGACTTGTGGAAGATGGGAAATATGGAGCCCAGGATGATGCCAATGGACAATGGAATGGA ATGGTTCGTGAACTAATTGATCATAAAGCTGACCTTGCAGTTGCTCCACTGGCTATTACC TATGTTCGAGAGAAGGTCATCGACTTTTCCAAGCCCTTTATGACACTTGGAATAAGTATT TTGTACCGCAAGCCCAATGGTACAAACCCAGGCGTCTTCTCCTTCCTGAATCCTCTCTCC CCTGATATCTGGATGTATATTCTGCTGGCTTACTTGGGTGTCAGTTGTGTGCTCTTTGTC ATAGCCAGGTTTAGTCCTTATGAGTGGTATAATCCACACCCTTGCAACCCTGACTCAGAC GTGGTGGAAAACAATTTTACCTTGCTAAATAGTTTCTGGTTTGGAGTTGGAGCTCTCATG CAGCAAGGTTCTGAGCTCATGCCCAAAGCACTGTCCACCAGGATAGTGGGAGGCATTTGG TGGTTTTTCACACTTATCATCATTTCTTCGTATACTGCTAACTTAGCCGCCTTTCTGACA GTGGAACGCATGGAATCCCCTATTGACTCTGCTGATGATTTAGCTAAACAAACCAAGATA GAATATGGAGCAGTAGAGGATGGTGCAACCATGACTTTTTTCAAGAAATCAAAAATCTCC ACGTATGACAAAATGTGGGCCTTTATGAGTAGCAGAAGGCAGTCAGTGCTGGTCAAAAGT AATGAAGAAGGAATCCAGCGAGTCCTCACCTCTGATTATGCTTTCCTAATGGAGTCAACA ACCATCGAGTTTGTTACCCAGCGGAACTGTAACCTGACACAGATTGGCGGCCTTATAGAC TCTAAAGGTTATGGCGTTGGCACTCCCATGGGTTCTCCATATCGAGACAAAATTACCATA GCAATTCTTCAGCTGCAAGAGGAAGGCAAACTGCATATGATGAAGGAGAAATGGTGGAGG GGCAATGGTTGCCCAGAAGAGGAAAGCAAAGAGGCCAGTGCCCTGGGGGTTCAGAATATT GGTGGCATCTTCATTGTTCTGGCAGCCGGCTTGGTGCTTTCAGTTTTTGTGGCAGTGGGA GAATTTTTATACAAATCCAAAAAAAACGCTCAATTGGAAAAGAGGTCCTTCTGTAGTGCC ATGGTAGAAGAATTGAGGATGTCCCTGAAGTGCCAGCGTCGGTTAAAACATAAGCCACAG GCCCCAGTTATTGTGAAAACAGAAGAAGTTATCAACATGCACACATTTAACGACAGAAGG TTGCCAGGTAAAGAAACCATGGCATAA PF01094 ANF_receptor PF00060 Lig_chan component membrane component cell function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity process ion transport process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2 ALOGPS logS 0.26 ALOGPS Water Solubility 2.12e+02 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name (2S)-2-aminopentanoic acid ChemAxon Traditional IUPAC Name 2-amino-pentanoic acid ChemAxon Molecular Weight 117.1463 ChemAxon Monoisotopic Weight 117.078978601 ChemAxon SMILES CCC[C@H](N)C(O)=O ChemAxon Molecular Formula C5H11NO2 ChemAxon InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 ChemAxon InChIKey InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 29.62 ChemAxon Polarizability 12.51 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.71 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 65098 PubChem Substance 46505945 PDB 2PI BE0000306 Ornithine carbamoyltransferase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Ornithine carbamoyltransferase, mitochondrial Amino acid transport and metabolism OTC Xp21.1 Mitochondrion; mitochondrial matrix None 8.96 39936.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8512 GenAtlas OTC GeneCards OTC GenBank Gene Database K02100 GenBank Protein Database 189407 UniProtKB P00480 UniProt Accession OTC_HUMAN EC 2.1.3.3 Ornithine carbamoyltransferase, mitochondrial precursor Ornithine transcarbamylase OTCase >Ornithine carbamoyltransferase, mitochondrial precursor MLFNLRILLNNAAFRNGHNFMVRNFRCGQPLQNKVQLKGRDLLTLKNFTGEEIKYMLWLS ADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTQDIHLGV NESLTDTARVLSSMADAVLARVYKQSDLDTLAKEASIPIINGLSDLYHPIQILADYLTLQ EHYSSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQAATPKGYEPDASVTKLAEQYAKEN GTKLLLTNDPLEAAHGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAASDWTF LHCLPRKPEEVDDEVFYSPRSLVFPEAENRKWTIMAVMVSLLTDYSPQLQKPKF >1065 bp ATGCTGTTTAATCTGAGGATCCTGTTAAACAATGCAGCTTTTAGAAATGGTCACAACTTC ATGGTTCGAAATTTTCGGTGTGGACAACCACTACAAAATAAAGTGCAGCTGAAGGGCCGT GACCTTCTCACTCTAAAAAACTTTACCGGAGAAGAAATTAAATATATGCTATGGCTATCA GCAGATCTGAAATTTAGGATAAAACAGAAAGGAGAGTATTTGCCTTTATTGCAGGGGAAG TCCTTAGGCATGATTTTTGAGAAAAGAAGTACTCGAACAAGATTGTCTACAGAAACAGGC TTTGCACTTCTGGGAGGACATCCTTGTTTTCCTACCACACAAGATATTCATTTGGGTGTG AATGAAAGTCTCACGGACACGGCCCGTGTATTGTCTAGCATGGCAGATGCAGTATTGGCT CGAGTGTATAAACAATCAGATTTGGACACCCTTGCTAAAGAAGCATCCATCCCAATTATC AATGGGCTGTCAGATTTGTACCATCCTATCCAGATCCTGGCTGATTACCTCACGCTCCAG GAACACTATAGCTCTCTGAAAGGTCTTACCCTCAGCTGTTTCGGGGATGGGAACAATATC CTGCACTCCATCATGATGAGCGCAGCGAAATTCGGAATGCACCTTCAGGCAGCTACTCCA AAGGGTTATGAGCCGGATGCTAGTGTAACCAAGTTGGCAGAGCAGTATGCCAAAGAGAAT GGTACCAAGCTGTTGCTGACAAATGATCCATTGGAAGCAGCGCATGGAGGCAATGTATTA ATTACAGACACTTGGATAAGCATGGGACGAGAAGAGGAGAAGAAAAAGCGGCTCCAAGCT TTCCAAGGTTACCAAGTTACAATGAAGACTGCTAAAGTTGCTGCCTCTGACTGGACATTT TTACACTGCTTGCCCAGAAAGCCAGAAGAAGTGGATGATGAAGTCTTTTATTCTCCTCGA TCACTAGTGTTCCCAGAGGCAGAAAACAGAAAGTGGACAATCATGGCTGTCATGGTGTCC CTGCTGACAGATTACTCACCTCAGCTCCAGAAGCCTAAATTTTGA PF00185 OTCace PF02729 OTCace_N component protein complex component ornithine carbamoyltransferase complex function transferase activity function transferase activity, transferring one-carbon groups function amine binding function binding function amino acid binding function ornithine carbamoyltransferase activity function catalytic activity function carboxyl- and carbamoyltransferase activity process amino acid metabolism process amino acid and derivative metabolism process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.1 ALOGPS logS 0.31 ALOGPS Water Solubility 2.38e+02 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name (2R)-2-amino-2-methylbutanoic acid ChemAxon Traditional IUPAC Name D-isovaline ChemAxon Molecular Weight 117.1463 ChemAxon Monoisotopic Weight 117.078978601 ChemAxon SMILES CC[C@@](C)(N)C(O)=O ChemAxon Molecular Formula C5H11NO2 ChemAxon InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1 ChemAxon InChIKey InChIKey=GCHPUFAZSONQIV-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 29.73 ChemAxon Polarizability 12.16 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.68 ChemAxon pKa (strongest basic) 9.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 2724877 PubChem Substance 46508168 PDB DIV "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -1.2 ALOGPS Water Solubility 1.10e+01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2S)-2,8-diaminooctanoic acid ChemAxon Traditional IUPAC Name (2S)-2,8-diaminooctanoic acid ChemAxon Molecular Weight 174.2407 ChemAxon Monoisotopic Weight 174.13682783 ChemAxon SMILES NCCCCCC[C@H](N)C(O)=O ChemAxon Molecular Formula C8H18N2O2 ChemAxon InChI InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=KMPBBRFCAYFTMR-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 89.34 ChemAxon Refractivity 47.01 ChemAxon Polarizability 20.19 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.84 ChemAxon pKa (strongest basic) 10.29 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936985 PubChem Substance 46507117 PDB HHK "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -1.7 ALOGPS Water Solubility 4.00e+00 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name (2S)-2-amino-4-[(1s,4s)-4-aminocyclohexa-2,5-dien-1-yl]butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-[(1s,4s)-4-aminocyclohexa-2,5-dien-1-yl]butanoic acid ChemAxon Molecular Weight 196.2462 ChemAxon Monoisotopic Weight 196.121177766 ChemAxon SMILES N[C@@H](CC[C@@H]1C=C[C@H](N)C=C1)C(O)=O ChemAxon Molecular Formula C10H16N2O2 ChemAxon InChI InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8+,9-/m0/s1 ChemAxon InChIKey InChIKey=LAJWZJCOWPUSOA-YIZRAAEISA-N ChemAxon Polar Surface Area (PSA) 89.34 ChemAxon Refractivity 56.02 ChemAxon Polarizability 20.59 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.63 ChemAxon pKa (strongest basic) 9.74 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 99594 PubChem Substance 46505792 ChemSpider 52269 PDB ACZ BE0001519 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenosylmethionine-8-amino-7-oxononanoate aminotransferase Coenzyme transport and metabolism S-adenosyl-L-methionine + 8-amino-7- oxononanoate = S-adenosyl-4-methylthio-2-oxobutanoate + 7,8- diaminononanoate bioA Cytoplasm None 5.71 47336.0 Escherichia coli (strain K12) GenBank Gene Database J04423 GenBank Protein Database 457106 UniProtKB P12995 UniProt Accession BIOA_ECOLI 7,8-diamino-pelargonic acid aminotransferase DAPA aminotransferase EC 2.6.1.62 >Adenosylmethionine-8-amino-7-oxononanoate aminotransferase MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYN HPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAM KMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQS RMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGI LLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGE AGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVR VLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRA VQDETFFCQ >1293 bp TTATTGGCAAAAAAATGTTTCATCCTGTACCGCGCGGTTAACCGCTGCGGTCAGACGCTG CAACTGTTGCGGGAGAATAATATAGGGCGGCATCAGGTAAATCAGTTTGCCAAAAGGCCG GATCCAGACACCCTGTTCGACAAAGAATTTTTGCAGCGCCGCCATATTCACCGGATGAGT GGTTTCGACCACGCCAATGGCCCCCAGTACGCGCACATCGGCAACCATTTCGGCATCACG GGCGGGGGCAAGTTGCTCGCGCAGCTGTACTTCAATATCCGCCACCTGTTGCTGCCAGTC GCCAGATTCGAGAATCGCCAGGCTGGCGTTTGCTGCCGCGCAGGCCAGCGGATTGCCCAT AAAAGTTGGCCCATGCATAAAGCAACCGGCTTCACCGTTACTGATGGTTTCTGCAACCTC GCGCGTGGTGAGTGTGGCGGAAAGGGTCATTGTGCCGCCGGTTAAGGCTTTACCGAGGCA CAAAATGTCCGGCGCGATTTCTGCATGTTCACAGGCAAACAGTTTCCCGGTACGACCAAA TCCAGTGGCGATCTCGTCGGCAATCAGCAAGATACCTTCGCGATCGCATATTTTGCGGAT TCGTTTTAACCATTCCGGATGGTACATGCGCATCCCGCCTGCGCCCTGGACAATCGGCTC AATGATCACCGCCGCGATTTCATGACGATGCGCCGCCATCAGGCGGGCAAAGCCCACCAT ATCGCGCTCATCCCATTCGCCATCCATGCGGCTTTGCGGGGCGGGAGCAAACAGGTTTTC TGGCAGGTAGCCTTTCCACAGACTGTGCATTGAGTTATCCGGATCGCACACCGACATCGC GCCAAAGGTATCGCCATGATAACCATTGCGGAAGGTCAGAAAACGCTGGCGCGCTTCGCC TTTGGCTTGCCAGTACTGCAACGCCATTTTCATCGCCACTTCCACCGCTACGGAACCGGA GTCCGCGAGAAAAACGCACTCCAGCGCGTTGCGGCCGCTCATCGCCACCAGTTTGCGGCA CAGCTCAATGGCTGGCGCATGGGTGATACCGCCAAACATCACATGCGACATGGCATCAAT TTGCGACTTCATCGCCGCATTAAGCTGCGGGTGATTGTAGCCGTGGATCGCCGCCCACCA GGACGACATACCGTCAACCAGGCGTCTGCCGTCAGACAAAATCAGCTCGCAACCTTCGGC GCTCACCACCGGATAAACCGGCAGAGGGGAGGTCATGGATGTGTATGGGTGCCAGATATG GCGTTGGTCAAAGGCAAGATCGTCCGTTGTCAT PF00202 Aminotran_3 function catalytic activity function adenosylmethionine-8-amino-7-oxononanoate transaminase activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding process biotin biosynthesis process metabolism process cellular metabolism process vitamin metabolism process water-soluble vitamin metabolism process physiological process process biotin metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS 0.54 ALOGPS Water Solubility 3.58e+02 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2R)-2-aminobutanoic acid ChemAxon Traditional IUPAC Name α-aminobutyric acid ChemAxon Molecular Weight 103.1198 ChemAxon Monoisotopic Weight 103.063328537 ChemAxon SMILES CC[C@@H](N)C(O)=O ChemAxon Molecular Formula C4H9NO2 ChemAxon InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 ChemAxon InChIKey InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 25.02 ChemAxon Polarizability 10.38 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.62 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 35621 PubChem Compound 439691 PubChem Substance 46505337 PDB ABA BE0000953 Pro-epidermal growth factor Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Pro-epidermal growth factor Involved in calcium ion binding EGF stimulates the growth of various epidermal and epithelial tissues in vivo and in vitro and of some fibroblasts in cell culture EGF 4q25 Membrane; single-pass type I membrane protein 1033-1053 5.74 133947.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3229 GenAtlas EGF GeneCards EGF GenBank Gene Database X04571 GenBank Protein Database 31121 UniProtKB P01133 UniProt Accession EGF_HUMAN EGF Pro-epidermal growth factor precursor >Pro-epidermal growth factor precursor MLLTLIILLPVVSKFSFVSLSAPQHWSCPEGTLAGNGNSTCVGPAPFLIFSHGNSIFRID TEGTNYEQLVVDAGVSVIMDFHYNEKRIYWVDLERQLLQRVFLNGSRQERVCNIEKNVSG MAINWINEEVIWSNQQEGIITVTDMKGNNSHILLSALKYPANVAVDPVERFIFWSSEVAG SLYRADLDGVGVKALLETSEKITAVSLDVLDKRLFWIQYNREGSNSLICSCDYDGGSVHI SKHPTQHNLFAMSLFGDRIFYSTWKMKTIWIANKHTGKDMVRINLHSSFVPLGELKVVHP LAQPKAEDDTWEPEQKLCKLRKGNCSSTVCGQDLQSHLCMCAEGYALSRDRKYCEDVNEC AFWNHGCTLGCKNTPGSYYCTCPVGFVLLPDGKRCHQLVSCPRNVSECSHDCVLTSEGPL CFCPEGSVLERDGKTCSGCSSPDNGGCSQLCVPLSPVSWECDCFPGYDLQLDEKSCAASG PQPFLLFANSQDIRHMHFDGTDYGTLLSQQMGMVYALDHDPVENKIYFAHTALKWIERAN MDGSQRERLIEEGVDVPEGLAVDWIGRRFYWTDRGKSLIGRSDLNGKRSKIITKENISQP RGIAVHPMAKRLFWTDTGINPRIESSSLQGLGRLVIASSDLIWPSGITIDFLTDKLYWCD AKQSVIEMANLDGSKRRRLTQNDVGHPFAVAVFEDYVWFSDWAMPSVIRVNKRTGKDRVR LQGSMLKPSSLVVVHPLAKPGADPCLYQNGGCEHICKKRLGTAWCSCREGFMKASDGKTC LALDGHQLLAGGEVDLKNQVTPLDILSKTRVSEDNITESQHMLVAEIMVSDQDDCAPVGC SMYARCISEGEDATCQCLKGFAGDGKLCSDIDECEMGVPVCPPASSKCINTEGGYVCRCS EGYQGDGIHCLDIDECQLGVHSCGENASCTNTEGGYTCMCAGRLSEPGLICPDSTPPPHL REDDHHYSVRNSDSECPLSHDGYCLHDGVCMYIEALDKYACNCVVGYIGERCQYRDLKWW ELRHAGHGQQQKVIVVAVCVVVLVMLLLLSLWGAHYYRTQKLLSKNPKNPYEESSRDVRS RRPADTEDGMSSCPQPWFVVIKEHQDLKNGGQPVAGEDGQAADGSMQPTSWRQEPQLCGM GTEQGCWIPVSSDKGSCPQVMERSFHMPSYGTQTLEGGVEKPHSLLSANPLWQQRALDPP HQMELTQ >3624 bp ATGCTGCTCACTCTTATCATTCTGTTGCCAGTAGTTTCAAAATTTAGTTTTGTTAGTCTC TCAGCACCGCAGCACTGGAGCTGTCCTGAAGGTACTCTCGCAGGAAATGGGAATTCTACT TGTGTGGGTCCTGCACCCTTCTTAATTTTCTCCCATGGAAATAGTATCTTTAGGATTGAC ACAGAAGGAACCAATTATGAGCAATTGGTGGTGGATGCTGGTGTCTCAGTGATCATGGAT TTTCATTATAATGAGAAAAGAATCTATTGGGTGGATTTAGAAAGACAACTTTTGCAAAGA GTTTTTCTGAATGGGTCAAGGCAAGAGAGAGTATGTAATATAGAGAAAAATGTTTCTGGA ATGGCAATAAATTGGATAAATGAAGAAGTTATTTGGTCAAATCAACAGGAAGGAATCATT ACAGTAACAGATATGAAAGGAAATAATTCCCACATTCTTTTAAGTGCTTTAAAATATCCT GCAAATGTAGCAGTTGATCCAGTAGAAAGGTTTATATTTTGGTCTTCAGAGGTGGCTGGA AGCCTTTATAGAGCAGATCTCGATGGTGTGGGAGTGAAGGCTCTGTTGGAGACATCAGAG AAAATAACAGCTGTGTCATTGGATGTGCTTGATAAGCGGCTGTTTTGGATTCAGTACAAC AGAGAAGGAAGCAATTCTCTTATTTGCTCCTGTGATTATGATGGAGGTTCTGTCCACATT AGTAAACATCCAACACAGCATAATTTGTTTGCAATGTCCCTTTTTGGTGACCGTATCTTC TATTCAACATGGAAAATGAAGACAATTTGGATAGCCAACAAACACACTGGAAAGGACATG GTTAGAATTAACCTCCATTCATCATTTGTACCACTTGGTGAACTGAAAGTAGTGCATCCA CTTGCACAACCCAAGGCAGAAGATGACACTTGGGAGCCTGAGCAGAAACTTTGCAAATTG AGGAAAGGAAACTGCAGCAGCACTGTGTGTGGGCAAGACCTCCAGTCACACTTGTGCATG TGTGCAGAGGGATACGCCCTAAGTCGAGACCGGAAGTACTGTGAAGATGTTAATGAATGT GCTTTTTGGAATCATGGCTGTACTCTTGGGTGTAAAAACACCCCTGGATCCTATTACTGC ACGTGCCCTGTAGGATTTGTTCTGCTTCCTGATGGGAAACGATGTCATCAACTTGTTTCC TGTCCACGCAATGTGTCTGAATGCAGCCATGACTGTGTTCTGACATCAGAAGGTCCCTTA TGTTTCTGTCCTGAAGGCTCAGTGCTTGAGAGAGATGGGAAAACATGTAGCGGTTGTTCC TCACCCGATAATGGTGGATGTAGCCAGCTCTGCGTTCCTCTTAGCCCAGTATCCTGGGAA TGTGATTGCTTTCCTGGGTATGACCTACAACTGGATGAAAAAAGCTGTGCAGCTTCAGGA CCACAACCATTTTTGCTGTTTGCCAATTCTCAAGATATTCGACACATGCATTTTGATGGA ACAGACTATGGAACTCTGCTCAGCCAGCAGATGGGAATGGTTTATGCCCTAGATCATGAC CCTGTGGAAAATAAGATATACTTTGCCCATACAGCCCTGAAGTGGATAGAGAGAGCTAAT ATGGATGGTTCCCAGCGAGAAAGGCTTATTGAGGAAGGAGTAGATGTGCCAGAAGGTCTT GCTGTGGACTGGATTGGCCGTAGATTCTATTGGACAGACAGAGGGAAATCTCTGATTGGA AGGAGTGATTTAAATGGGAAACGTTCCAAAATAATCACTAAGGAGAACATCTCTCAACCA CGAGGAATTGCTGTTCATCCAATGGCCAAGAGATTATTCTGGACTGATACAGGGATTAAT CCACGAATTGAAAGTTCTTCCCTCCAAGGCCTTGGCCGTCTGGTTATAGCCAGCTCTGAT CTAATCTGGCCCAGTGGAATAACGATTGACTTCTTAACTGACAAGTTGTACTGGTGCGAT GCCAAGCAGTCTGTGATTGAAATGGCCAATCTGGATGGTTCAAAACGCCGAAGACTTACC CAGAATGATGTAGGTCACCCATTTGCTGTAGCAGTGTTTGAGGATTATGTGTGGTTCTCA GATTGGGCTATGCCATCAGTAATAAGAGTAAACAAGAGGACTGGCAAAGATAGAGTACGT CTCCAAGGCAGCATGCTGAAGCCCTCATCACTGGTTGTGGTTCATCCATTGGCAAAACCA GGAGCAGATCCCTGCTTATATCAAAACGGAGGCTGTGAACATATTTGCAAAAAGAGGCTT GGAACTGCTTGGTGTTCGTGTCGTGAAGGTTTTATGAAAGCCTCAGATGGGAAAACGTGT CTGGCTCTGGATGGTCATCAGCTGTTGGCAGGTGGTGAAGTTGATCTAAAGAACCAAGTA ACACCATTGGACATCTTGTCCAAGACTAGAGTGTCAGAAGATAACATTACAGAATCTCAA CACATGCTAGTGGCTGAAATCATGGTGTCAGATCAAGATGACTGTGCTCCTGTGGGATGC AGCATGTATGCTCGGTGTATTTCAGAGGGAGAGGATGCCACATGTCAGTGTTTGAAAGGA TTTGCTGGGGATGGAAAACTATGTTCTGATATAGATGAATGTGAGATGGGTGTCCCAGTG TGCCCCCCTGCCTCCTCCAAGTGCATCAACACCGAAGGTGGTTATGTCTGCCGGTGCTCA GAAGGCTACCAAGGAGATGGGATTCACTGTCTTGATATTGATGAGTGCCAACTGGGGGTG CACAGCTGTGGAGAGAATGCCAGCTGCACAAATACAGAGGGAGGCTATACCTGCATGTGT GCTGGACGCCTGTCTGAACCAGGACTGATTTGCCCTGACTCTACTCCACCCCCTCACCTC AGGGAAGATGACCACCACTATTCCGTAAGAAATAGTGACTCTGAATGTCCCCTGTCCCAC GATGGGTACTGCCTCCATGATGGTGTGTGCATGTATATTGAAGCATTGGACAAGTATGCA TGCAACTGTGTTGTTGGCTACATCGGGGAGCGATGTCAGTACCGAGACCTGAAGTGGTGG GAACTGCGCCACGCTGGCCACGGGCAGCAGCAGAAGGTCATCGTGGTGGCTGTCTGCGTG GTGGTGCTTGTCATGCTGCTCCTCCTGAGCCTGTGGGGGGCCCACTACTACAGGACTCAG AAGCTGCTATCGAAAAACCCAAAGAATCCTTATGAGGAGTCGAGCAGAGATGTGAGGAGT CGCAGGCCTGCTGACACTGAGGATGGGATGTCCTCTTGCCCTCAACCTTGGTTTGTGGTT ATAAAAGAACACCAAGACCTCAAGAATGGGGGTCAACCAGTGGCTGGTGAGGATGGCCAG GCAGCAGATGGGTCAATGCAACCAACTTCATGGAGGCAGGAGCCCCAGTTATGTGGAATG GGCACAGAGCAAGGCTGCTGGATTCCAGTATCCAGTGATAAGGGCTCCTGTCCCCAGGTA ATGGAGCGAAGCTTTCATATGCCCTCCTATGGGACACAGACCCTTGAAGGGGGTGTCGAG AAGCCCCATTCTCTCCTATCAGCTAACCCATTATGGCAACAAAGGGCCCTGGACCCACCA CACCAAATGGAGCTGACTCAGTGA PF00008 EGF PF07645 EGF_CA PF00058 Ldl_recept_b component cell component membrane function calcium ion binding function binding function ion binding function cation binding BE0002667 Lantibiotic mersacidin Bacillus sp. (strain HIL-Y85/54728) unknown Lantibiotic mersacidin Kills a number of Gram-positive bacteria. Acts at the level of cell wall biosynthesis by interfering with bacterial peptidoglycan biosynthesis. Specifically inhibits the conversion of the lipid II intermediate into polymeric nascent glycan strands by transglycosylation. May interact with the peptidoglycan precursor rather than with the enzyme mrsA None 4.17 7228.0 Bacillus sp. (strain HIL-Y85/54728) GenBank Gene Database Z47559 UniProtKB P43683 UniProt Accession MRSA_BACSY Lantibiotic mersacidin precursor >Lantibiotic mersacidin MSQEAIIRSWKDPFSRENSTQNPAGNPFSELKEAQMDKLVGAGDMEAACTFTLPGGGGVC TLTSECIC >207 bp ATGAGTCAAGAAGCTATCATTCGTTCATGGAAAGATCCTTTTTCCCGTGAAAATTCTACA CAAAATCCAGCTGGTAACCCATTCAGTGAGCTGAAAGAAGCACAAATGGATAAGTTAGTA GGTGCGGGAGACATGGAAGCAGCATGTACTTTTACATTGCCTGGTGGCGGCGGTGTTTGT ACTCTAACTTCTGAATGTATTTGTTAA BE0000347 Glycine amidinotransferase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glycine amidinotransferase, mitochondrial Amino acid transport and metabolism GATM 15q21.1 Mitochondrion. Cytoplasm. The mitochondrial form is found in the intermembrane space probably attach None 8.15 48456.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4175 GenAtlas GATM GeneCards GATM GenBank Gene Database S68805 GenBank Protein Database 545385 UniProtKB P50440 UniProt Accession GATM_HUMAN AT EC 2.1.4.1 Glycine amidinotransferase, mitochondrial precursor L- arginine:glycine amidinotransferase Transamidinase >Glycine amidinotransferase, mitochondrial precursor MLRVRCLRGGSRGAEAVHYIGSRLGRTLTGWVQRTFQSTQAATASSRNSCAADDKATEPL PKDCPVSSYNEWDPLEEVIVGRAENACVPPFTIEVKANTYEKYWPFYQKQGGHYFPKDHL KKAVAEIEEMCNILKTEGVTVRRPDPIDWSLKYKTPDFESTGLYSAMPRDILIVVGNEII EAPMAWRSRFFEYRAYRSIIKDYFHRGAKWTTAPKPTMADELYNQDYPIHSVEDRHKLAA QGKFVTTEFEPCFDAADFIRAGRDIFAQRSQVTNYLGIEWMRRHLAPDYRVHIISFKDPN PMHIDATFNIIGPGIVLSNPDRPCHQIDLFKKAGWTIITPPTPIIPDDHPLWMSSKWLSM NVLMLDEKRVMVDANEVPIQKMFEKLGITTIKVNIRNANSLGGGFHCWTCDVRRRGTLQS YLD >1272 bp ATGCTGCGGGTGCGGTGTCTGCGCGGCGGGAGCCGCGGCGCCGAGGCGGTGCACTACATC GGATCTCGGCTTGGACGAACCTTGACAGGATGGGTGCAGCGAACTTTCCAGAGCACCCAG GCAGCTACGGCTTCCTCCCGGAACTCCTGTGCAGCTGACGACAAAGCCACTGAGCCTCTG CCCAAGGACTGCCCTGTCTCTTCTTACAACGAATGGGACCCCTTAGAGGAAGTGATAGTG GGCAGAGCAGAAAACGCCTGTGTTCCACCGTTCACCATCGAGGTGAAGGCCAACACATAT GAAAAGTACTGGCCATTTTACCAGAAGCAAGGAGGGCATTATTTTCCCAAAGATCATTTG AAAAAGGCTGTTGCTGAAATTGAAGAAATGTGCAATATTTTAAAAACGGAAGGAGTGACA GTAAGGAGGCCTGACCCCATTGACTGGTCATTGAAGTATAAAACTCCTGATTTTGAGTCT ACGGGTTTATACAGTGCAATGCCTCGAGACATCCTGATAGTTGTGGGCAATGAGATTATC GAGGCTCCCATGGCATGGCGTTCACGCTTCTTTGAGTACCGAGCGTACAGGTCAATTATC AAAGACTACTTCCACCGTGGCGCCAAGTGGACAACAGCTCCTAAGCCCACAATGGCTGAT GAGCTTTATAACCAGGATTATCCCATCCACTCTGTAGAAGACAGACACAAATTGGCTGCT CAGGGAAAATTTGTGACAACTGAGTTTGAGCCATGCTTTGATGCTGCTGACTTCATTCGA GCTGGAAGAGATATTTTTGCACAGAGAAGCCAGGTTACAAACTACCTAGGCATTGAATGG ATGCGTAGGCATCTTGCTCCAGACTACAGAGTGCATATCATCTCCTTTAAAGATCCCAAT CCCATGCATATTGATGCTACCTTCAACATCATTGGACCTGGTATTGTGCTTTCCAACCCT GACCGACCATGTCACCAGATTGATCTTTTCAAGAAAGCAGGATGGACTATCATTACTCCT CCAACACCAATCATCCCAGACGATCATCCACTCTGGATGTCATCCAAATGGCTTTCCATG AATGTCTTAATGCTAGATGAAAAACGTGTTATGGTGGATGCCAATGAAGTTCCAATTCAA AAGATGTTTGAAAAGCTGGGTATCACTACCATTAAAGTTAACATTCGTAATGCCAATTCC CTGGGAGGAGGCTTCCATTGCTGGACCTGCGATGTCCGGCGCCGAGGCACCCTACAGTCC TACTTGGACTGA PF02274 Amidinotransf BE0000787 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Following virus entry, the nuclear localization signal (NLS) of None 9.02 161886.0 HIV-1 GenBank Gene Database K02007 GenBank Protein Database 328661 UniProtKB P03369 UniProt Accession POL_HV1A2 Pr160Gag-Pol >Gag-Pol polyprotein GARASVLSGGELDKWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQIL GQLQPSLQTGSEELRSLYNTVATLYCVHQRIDVKDTKEALEKIEEEQNKSKKKAQQAAAA AGTGNSSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGA TPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGT TSTLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDR FYKTLRAEQASQDVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHK ARVLAEAMSQVTNPANIMMQRGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWRCGRE GHQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGGENNSLSEAGAD RQGTVSFNFPQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIG GFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKL KPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWR KLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTI PSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSD LEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIMLPEKDSW TVNDIQKLVGKLNWASQIYAGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKE PVHEVYYDPSKDLVAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAV QKVSTESIVIWGKIPKFKLPIQKETWEAWWMEYWQATWIPEWEFVNTPPLVKLWYQLEKE PIVGAETFYVDGAANRETKLGKAGYVTDRGRQKVVSIADTTNQKTELQAIHLALQDSGLE VNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV SAGIRKVLFLNGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHG QVDCSPGIWQLDCTHLEGKIILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKT IHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNNELKKIIGQVRDQAEHL KTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDNKD PLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >3012 bp TTTTTTAGGGAAGATCTGGCCTTCCTACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAGGAGAAAACAACTCC CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCCCTCAGATCACT CTTTGGCAACGACCCCTCGTCACAATAAGGATAGGGGGGCAACTAAAGGAAGCTCTATTA GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAAATGGAAACCA AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAAGACAGTACGATCAGATACCTGTA GAAATCTGTGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA ATTGGAAGAAATCTGTTGACTCAGATTGGTTGTACTTTAAATTTCCCCATTAGTCCTATT GAAACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAGCAATGGCCA TTGACAGAAGAAAAAATAAAAGCATTAGTAGAGATATGTACAGAAATGGAAAAGGAAGGG AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCTATAAAGAAA AAAGACAGTACTAAATGGAGAAAACTAGTAGATTTCAGAGAACTTAATAAAAGAACTCAA GACTTCTGGGAAGTTCAGTTAGGAATACCACACCCCGCAGGGTTAAAAAAGAAAAAATCA GTAACAGTATTGGATGTGGGTGATGCATACTTTTCAGTTCCCTTAGATAAAGACTTTAGA AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG TACAATGTGCTGCCACAGGGATGGAAAGGATCACCAGCAATATTCCAAAGTAGCATGACA AAAATCTTAGAGCCTTTTAGAAAACAGAATCCAGACATAGTTATCTATCAATACATGGAT GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG AGACAGCATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAATG CTGCCAGAAAAAGACAGCTGGACTGTCAATGACATACAGAAGTTAGTGGGAAAATTGAAT TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAAGCAGTTATGTAAACTCCTTAGAGGA ACCAAAGCACTAACAGAAGTAATACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA AACAGGGAGATTCTAAAAGAACCAGTACATGAAGTATATTATGACCCATCAAAAGACTTA GTAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA TTTAAAAATCTGAAAACAGGAAAGTATGCAAGGATGAGGGGTGCCCACACTAATGATGTA AAACAGTTAACAGAGGCAGTGCAAAAAGTATCCACAGAAAGCATAGTAATATGGGGAAAG ATTCCTAAATTTAAACTACCCATACAAAAGGAAACATGGGAAGCATGGTGGATGGAGTAT TGGCAAGCTACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAATTA TGGTACCAGTTAGAGAAAGAACCCATAGTAGGAGCAGAAACTTTCTATGTAGATGGGGCA GCTAATAGGGAGACTAAATTAGGAAAAGCAGGATATGTTACTGACAGAGGAAGACAAAAA GTTGTCTCCATAGCTGACACAACAAATCAGAAGACTGAATTACAAGCAATTCATCTAGCT TTGCAGGATTCGGGATTAGAAGTAAACATAGTAACAGACTCACAATATGCATTAGGAATC ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA ATAAAAAAGGAAAAGGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT GAACAAGTAGATAAATTAGTCAGTGCTGGAATCAGGAAAGTACTATTTTTGAATGGAATA GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT TTTAACCTGCCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA AAAGGAGAAGCCATGCATGGACAAGTAGACTGTAGTCCAGGAATATGGCAACTAGATTGT ACACATCTAGAAGGAAAAATTATCCTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA GCAGAAGTTATTCCAGCAGAGACAGGGCAGGAAACAGCATATTTTCTCTTAAAATTAGCA GGAAGATGGCCAGTAAAAACAATACATACAGACAATGGCAGCAATTTCACCAGTACTACG GTTAAGGCCGCCTGTTGGTGGGCAGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC CAAAGTCAAGGAGTAGTAGAATCTATGAATAATGAATTAAAGAAAATTATAGGACAGGTA AGAGATCAGGCTGAACACCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT AAAAGAAAAGGGGGGATTGGGGGATACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA ACAGACATACAAACTAAAGAACTACAAAAGCAAATTACAAAAATTCAAAATTTTCGGGTT TATTACAGGGACAACAAAGATCCCCTTTGGAAAGGACCAGCAAAGCTTCTCTGGAAAGGT GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA AAAATCATTAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG GATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound Mitogens logP -3 ALOGPS logS -3 ALOGPS Water Solubility 2.33e-01 g/l ALOGPS logP -6.2 ChemAxon IUPAC Name [(5R)-5-amino-5-carboxypentyl]trimethylazanium ChemAxon Traditional IUPAC Name N-trimethyllysine ChemAxon Molecular Weight 189.2752 ChemAxon Monoisotopic Weight 189.160302926 ChemAxon SMILES C[N+](C)(C)CCCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C9H21N2O2 ChemAxon InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m1/s1 ChemAxon InChIKey InChIKey=MXNRLFUSFKVQSK-MRVPVSSYSA-O ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 63.79 ChemAxon Polarizability 21.97 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.41 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 17311 PubChem Compound 115147 PubChem Substance 46505213 PDB M3L BE0001009 Cytochrome c Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c Energy production and conversion Plays a role in apoptosis. Suppression of the anti- apoptotic members or activation of the pro-apoptotic members of the Bcl-2 family leads to altered mitochondrial membrane permeability resulting in release of cytochrome c into the cytosol. Binding of cytochrome c to Apaf-1 triggers the activation of caspase-9, which then accelerates apoptosis by activating other caspases CYCS 7p15.2 Mitochondrion; mitochondrial matrix None 10.16 11749.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:19986 GenAtlas CYCS GeneCards CYCS GenBank Gene Database M22877 GenBank Protein Database 181242 UniProtKB P99999 UniProt Accession CYC_HUMAN >Cytochrome c MGDVEKGKKIFIMKCSQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGYSYTAANKNKGIIW GEDTLMEYLENPKKYIPGTKMIFVGIKKKEERADLIAYLKKATNE >318 bp ATGGGTGATGTTGAGAAAGGCAAGAAGATTTTTATTATGAAGTGTTCCCAGTGCCACACC GTTGAAAAGGGAGGCAAGCACAAGACTGGGCCAAATCTCCATGGTCTCTTTGGGCGGAAG ACAGGTCAGGCCCCTGGATACTCTTACACAGCCGCCAATAAGAACAAAGGCATCATCTGG GGAGAGGATACACTGATGGAGTATTTGGAGAATCCCAAGAAGTACATCCCTGGAACAAAA ATGATCTTTGTCGGCATTAAGAAGAAGGAAGAAAGGGCAGACTTAATAGCTTATCTCAAA AAAGCTACTAATGAGTAA PF00034 Cytochrom_C function transporter activity function electron transporter activity function tetrapyrrole binding function heme binding function binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0000418 Calmodulin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calmodulin Involved in calcium ion binding Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases CALM1 14q24-q31 None 3.84 16707.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1442 GenAtlas CALM1 GeneCards CALM1 GenBank Gene Database J04046 GenBank Protein Database 179888 UniProtKB P62158 UniProt Accession CALM_HUMAN CaM >Calmodulin ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEEFVQMMTAK >450 bp ATGGCTGACCAGCTGACTGAGGAGCAGATTGCAGAGTTCAAGGAGGCCTTCTCCCTCTTT GACAAGGATGGAGATGGCACTATCACCACCAAGGAGTTGGGGACAGTGATGAGATCCCTG GGACAGAACCCCACTGAAGCAGAGCTGCAGGATATGATCAATGAGGTGGATGCAGATGGG AACGGGACCATTGACTTCCCGGAGTTCCTGACCATGATGGCCAGAAAGATGAAGGACACA GACAGTGAGGAGGAGATCCGAGAGGCGTTCCGTGTCTTTGACAAGGATGGGAATGGCTAC ATCAGCGCCGCAGAGCTGCGTCACGTAATGACGAACCTGGGGGAGAAGCTGACCGATGAG GAGGTGGATGAGATGATCAGGGAGGCTGACATCGATGGAGATGGCCAGGTCAATTATGAA GAGTTTGTACAGATGATGACTGCAAAGTGA PF00036 efhand function cation binding function calcium ion binding function binding function ion binding "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enones Enolates Enamines Carboxylic Acids Polyamines enone enolate enamine carboxylic acid polyamine amine organonitrogen compound logP 0.26 ALOGPS logS 0.27 ALOGPS Water Solubility 1.88e+02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2Z)-2-aminobut-2-enoic acid ChemAxon Traditional IUPAC Name Z-dehydrobutyrine ChemAxon Molecular Weight 101.1039 ChemAxon Monoisotopic Weight 101.047678473 ChemAxon SMILES C\C=C(/N)C(O)=O ChemAxon Molecular Formula C4H7NO2 ChemAxon InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- ChemAxon InChIKey InChIKey=PAWSVPVNIXFKOS-IHWYPQMZSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 26.59 ChemAxon Polarizability 9.75 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.88 ChemAxon pKa (strongest basic) 8.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6449989 PubChem Substance 46507827 PDB DBU "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enones Enolates Enamines Carboxylic Acids Polyamines enone enolate enamine carboxylic acid polyamine amine organonitrogen compound logP 0.62 ALOGPS logS -0.65 ALOGPS Water Solubility 2.60e+01 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (2Z)-2-(methylamino)but-2-enoic acid ChemAxon Traditional IUPAC Name N-methyldehydrobutyrine ChemAxon Molecular Weight 115.1305 ChemAxon Monoisotopic Weight 115.063328537 ChemAxon SMILES CN\C(=C/C)C(O)=O ChemAxon Molecular Formula C5H9NO2 ChemAxon InChI InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3- ChemAxon InChIKey InChIKey=XLSUHJCPPCGPHF-ARJAWSKDSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 31.36 ChemAxon Polarizability 11.69 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.85 ChemAxon pKa (strongest basic) 2.67 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754075 PubChem Substance 46505801 PDB MDH "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Epoxides Ethers Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic acid enolate oxirane ether polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS 0.54 ALOGPS Water Solubility 4.57e+02 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2S)-2-amino-3-[(2R)-oxiran-2-yl]propanoic acid ChemAxon Traditional IUPAC Name 3-oxiran-2ylalanine ChemAxon Molecular Weight 131.1299 ChemAxon Monoisotopic Weight 131.058243159 ChemAxon SMILES N[C@@H](C[C@@H]1CO1)C(O)=O ChemAxon Molecular Formula C5H9NO3 ChemAxon InChI InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1 ChemAxon InChIKey InChIKey=HKPCHCJYQVJLIZ-DMTCNVIQSA-N ChemAxon Polar Surface Area (PSA) 75.85 ChemAxon Refractivity 29.36 ChemAxon Polarizability 12.49 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.08 ChemAxon pKa (strongest basic) 9.45 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936601 PubChem Substance 46505024 PDB LIS BE0000407 S-adenosylmethionine synthase isoform type-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown S-adenosylmethionine synthase isoform type-1 Coenzyme transport and metabolism Catalyzes the formation of S-adenosylmethionine from methionine and ATP MAT1A 10q22 None 6.24 43648.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6903 GenAtlas MAT1A GeneCards MAT1A GenBank Gene Database D49357 GenBank Protein Database 220066 UniProtKB Q00266 UniProt Accession METK1_HUMAN AdoMet synthetase 1 EC 2.5.1.6 MAT-I/III Methionine adenosyltransferase 1 Methionine adenosyltransferase I/III >S-adenosylmethionine synthetase isoform type-1 MNGPVDGLCDHSLSEGVFMFTSESVGEGHPDKICDQISDAVLDAHLKQDPNAKVACETVC KTGMVLLCGEITSMAMVDYQRVVRDTIKHIGYDDSAKGFDFKTCNVLVALEQQSPDIAQC VHLDRNEEDVGAGDQGLMFGYATDETEECMPLTIILAHKLNARMADLRRSGLLPWLRPDS KTQVTVQYMQDNGAVIPVRIHTIVISVQHNEDITLEEMRRALKEQVIRAVVPAKYLDEDT VYHLQPSGRFVIGGPQGDAGVTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARW VAKSLVKAGLCRRVLVQVSYAIGVAEPLSISIFTYGTSQKTERELLDVVHKNFDLRPGVI VRDLDLKKPIYQKTACYGHFGRSEFPWEVPRKLVF >1188 bp ATGAATGGACCGGTGGATGGCTTGTGTGACCACTCTCTAAGTGAAGGAGTCTTCATGTTC ACATCGGAGTCTGTGGGAGAGGGACACCCGGATAAGATCTGTGACCAGATCAGTGATGCA GTGCTGGATGCCCATCTCAAGCAAGACCCCAATGCCAAGGTGGCCTGTGAGACAGTGTGC AAGACCGGCATGGTGCTGCTGTGTGGTGAGATCACCTCAATGGCCATGGTGGACTACCAG CGGGTGGTGAGGGACACCATCAAGCACATCGGCTACGATGACTCAGCCAAGGGCTTTGAC TTCAAGACTTGCAACGTGCTGGTGGCTTTGGAGCAGCAATCCCCAGATATTGCCCAGTGC GTCCATCTGGACAGAAATGAGGAGGATGTGGGGGCAGGAGATCAGGGTTTGATGTTCGGC TATGCCACCGACGAGACAGAGGAGTGCATGCCCCTCACCATCATCCTTGCTCACAAGCTC AACGCCCGGATGGCAGACCTCAGGCGCTCCGGCCTCCTCCCCTGGCTGCGGCCTGACTCT AAGACTCAGGTGACAGTTCAGTACATGCAGGACAATGGCGCAGTCATCCCTGTGCGCATC CACACCATCGTCATCTCTGTGCAGCACAACGAAGACATCACGCTGGAGGAGATGCGCAGG GCCCTGAAGGAGCAAGTCATCAGGGCCGTGGTGCCGGCCAAGTACCTGGACGAAGACACC GTCTACCACCTGCAGCCCAGTGGGCGGTTTGTCATCGGAGGTCCCCAGGGGGATGCGGGT GTCACTGGCCGTAAGATTATTGTGGACACCTATGCGGCCTGGGGGGCTCATGGTGGTGGG GCCTTCTCTGGGAAGGACTACACCAAGGTGGACCGCTCAGCCGCATATGCTGCCCGCTGG GTGGCCAAGTCTCTGGTGAAAGCAGGGCTCTGCCGGAGAGTGCTTGTCCAGGTTTCCTAT GCCATTGGTGTGGCCGAGCCGCTGTCCATTTCCATCTTCACCTACGGAACCTCTCAGAAG ACAGAGCGAGAGCTGCTGGATGTGGTGCATAAGAACTTCGACCTCCGGCCGGGCGTCATT GTCAGGGACTTGGATTTGAAGAAGCCCATCTACCAGAAGACAGCATGCTACGGCCATTTC GGAAGAAGCGAGTTCCCATGGGAGGTTCCCAGGAAGCTTGTATTTTAG PF02773 S-AdoMet_synt_C PF02772 S-AdoMet_synt_M PF00438 S-AdoMet_synt_N function methionine adenosyltransferase activity function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding process metabolism process cellular metabolism process one-carbon compound metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Ethers Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic acid enolate ether polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS 0.27 ALOGPS Water Solubility 2.42e+02 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R,3E)-2-amino-4-methoxybut-3-enoic acid ChemAxon Traditional IUPAC Name (2R,3E)-2-amino-4-methoxybut-3-enoic acid ChemAxon Molecular Weight 131.1299 ChemAxon Monoisotopic Weight 131.058243159 ChemAxon SMILES CO\C=C\[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H9NO3 ChemAxon InChI InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m1/s1 ChemAxon InChIKey InChIKey=HLOPMQJRUIOMJO-FSSWKIGTSA-N ChemAxon Polar Surface Area (PSA) 72.55 ChemAxon Refractivity 31.64 ChemAxon Polarizability 12.51 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.19 ChemAxon pKa (strongest basic) 8.88 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 40719 PubChem Compound 46936727 PubChem Substance 46507862 PDB AMB BE0000407 S-adenosylmethionine synthase isoform type-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown S-adenosylmethionine synthase isoform type-1 Coenzyme transport and metabolism Catalyzes the formation of S-adenosylmethionine from methionine and ATP MAT1A 10q22 None 6.24 43648.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6903 GenAtlas MAT1A GeneCards MAT1A GenBank Gene Database D49357 GenBank Protein Database 220066 UniProtKB Q00266 UniProt Accession METK1_HUMAN AdoMet synthetase 1 EC 2.5.1.6 MAT-I/III Methionine adenosyltransferase 1 Methionine adenosyltransferase I/III >S-adenosylmethionine synthetase isoform type-1 MNGPVDGLCDHSLSEGVFMFTSESVGEGHPDKICDQISDAVLDAHLKQDPNAKVACETVC KTGMVLLCGEITSMAMVDYQRVVRDTIKHIGYDDSAKGFDFKTCNVLVALEQQSPDIAQC VHLDRNEEDVGAGDQGLMFGYATDETEECMPLTIILAHKLNARMADLRRSGLLPWLRPDS KTQVTVQYMQDNGAVIPVRIHTIVISVQHNEDITLEEMRRALKEQVIRAVVPAKYLDEDT VYHLQPSGRFVIGGPQGDAGVTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARW VAKSLVKAGLCRRVLVQVSYAIGVAEPLSISIFTYGTSQKTERELLDVVHKNFDLRPGVI VRDLDLKKPIYQKTACYGHFGRSEFPWEVPRKLVF >1188 bp ATGAATGGACCGGTGGATGGCTTGTGTGACCACTCTCTAAGTGAAGGAGTCTTCATGTTC ACATCGGAGTCTGTGGGAGAGGGACACCCGGATAAGATCTGTGACCAGATCAGTGATGCA GTGCTGGATGCCCATCTCAAGCAAGACCCCAATGCCAAGGTGGCCTGTGAGACAGTGTGC AAGACCGGCATGGTGCTGCTGTGTGGTGAGATCACCTCAATGGCCATGGTGGACTACCAG CGGGTGGTGAGGGACACCATCAAGCACATCGGCTACGATGACTCAGCCAAGGGCTTTGAC TTCAAGACTTGCAACGTGCTGGTGGCTTTGGAGCAGCAATCCCCAGATATTGCCCAGTGC GTCCATCTGGACAGAAATGAGGAGGATGTGGGGGCAGGAGATCAGGGTTTGATGTTCGGC TATGCCACCGACGAGACAGAGGAGTGCATGCCCCTCACCATCATCCTTGCTCACAAGCTC AACGCCCGGATGGCAGACCTCAGGCGCTCCGGCCTCCTCCCCTGGCTGCGGCCTGACTCT AAGACTCAGGTGACAGTTCAGTACATGCAGGACAATGGCGCAGTCATCCCTGTGCGCATC CACACCATCGTCATCTCTGTGCAGCACAACGAAGACATCACGCTGGAGGAGATGCGCAGG GCCCTGAAGGAGCAAGTCATCAGGGCCGTGGTGCCGGCCAAGTACCTGGACGAAGACACC GTCTACCACCTGCAGCCCAGTGGGCGGTTTGTCATCGGAGGTCCCCAGGGGGATGCGGGT GTCACTGGCCGTAAGATTATTGTGGACACCTATGCGGCCTGGGGGGCTCATGGTGGTGGG GCCTTCTCTGGGAAGGACTACACCAAGGTGGACCGCTCAGCCGCATATGCTGCCCGCTGG GTGGCCAAGTCTCTGGTGAAAGCAGGGCTCTGCCGGAGAGTGCTTGTCCAGGTTTCCTAT GCCATTGGTGTGGCCGAGCCGCTGTCCATTTCCATCTTCACCTACGGAACCTCTCAGAAG ACAGAGCGAGAGCTGCTGGATGTGGTGCATAAGAACTTCGACCTCCGGCCGGGCGTCATT GTCAGGGACTTGGATTTGAAGAAGCCCATCTACCAGAAGACAGCATGCTACGGCCATTTC GGAAGAAGCGAGTTCCCATGGGAGGTTCCCAGGAAGCTTGTATTTTAG PF02773 S-AdoMet_synt_C PF02772 S-AdoMet_synt_M PF00438 S-AdoMet_synt_N function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding function methionine adenosyltransferase activity function catalytic activity process one-carbon compound metabolism process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Ethers Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic acid enolate ether polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -3.7 ALOGPS logS -0.01 ALOGPS Water Solubility 1.59e+02 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name (2R)-2-amino-4-(2-aminoethoxy)butanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-4-(2-aminoethoxy)butanoic acid ChemAxon Molecular Weight 162.187 ChemAxon Monoisotopic Weight 162.100442324 ChemAxon SMILES NCCOCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H14N2O3 ChemAxon InChI InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 ChemAxon InChIKey InChIKey=FDDYPVBIHWFLOI-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 98.57 ChemAxon Refractivity 39.61 ChemAxon Polarizability 16.99 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.45 ChemAxon pKa (strongest basic) 9.75 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936543 PubChem Substance 46508365 PDB AVG "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -0.37 ALOGPS logS -1.5 ALOGPS Water Solubility 8.62e+00 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](prop-2-en-1-yl)azanium ChemAxon Traditional IUPAC Name 5-N-allyl-arginine ChemAxon Molecular Weight 215.2728 ChemAxon Monoisotopic Weight 215.150800872 ChemAxon SMILES N[C@@H](CCCN\C(N)=[NH+]\CC=C)C(O)=O ChemAxon Molecular Formula C9H19N4O2 ChemAxon InChI InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1 ChemAxon InChIKey InChIKey=ZPQWZDPOLXVMOU-ZETCQYMHSA-O ChemAxon Polar Surface Area (PSA) 115.34 ChemAxon Refractivity 68.78 ChemAxon Polarizability 23.58 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.34 ChemAxon pKa (strongest basic) 12.01 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 22524583 PubChem Substance 46508041 PDB ARV BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -2.7 ALOGPS logS -2.5 ALOGPS Water Solubility 6.91e-01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2S)-2-amino-6-[(azaniumylmethanimidoyl)amino]hexanoic acid ChemAxon Traditional IUPAC Name L-homoarginine ChemAxon Molecular Weight 189.2355 ChemAxon Monoisotopic Weight 189.135150808 ChemAxon SMILES N[C@@H](CCCCNC([NH3+])=N)C(O)=O ChemAxon Molecular Formula C7H17N4O2 ChemAxon InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 ChemAxon InChIKey InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-O ChemAxon Polar Surface Area (PSA) 126.84 ChemAxon Refractivity 69.82 ChemAxon Polarizability 20.48 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.49 ChemAxon pKa (strongest basic) 12.3 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5288582 PubChem Substance 46506308 PDB HRG BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS -2.1 ALOGPS Water Solubility 1.56e+00 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid ChemAxon Traditional IUPAC Name N3, N4-dimethylarginine ChemAxon Molecular Weight 202.2541 ChemAxon Monoisotopic Weight 202.14297584 ChemAxon SMILES CN\C(NCCC[C@H](N)C(O)=O)=N/C ChemAxon Molecular Formula C8H18N4O2 ChemAxon InChI InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 ChemAxon InChIKey InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 99.74 ChemAxon Refractivity 53.18 ChemAxon Polarizability 22.22 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.54 ChemAxon pKa (strongest basic) 12.4 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 169148 PubChem Substance 46506150 ChemSpider 3668009 PDB 2MR BE0001234 Haloalkane dehalogenase Pseudomonas paucimobilis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Haloalkane dehalogenase Involved in haloalkane dehalogenase activity Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-dichloroethane, but very high activity with the brominated analog. Is involved in the degradation of the important environmental pollutant gamma-hexachlorocyclohexane (lindane) as it also catalyzes conversion of 1,3,4,6-tetrachloro- 1,4-cyclohexadiene (1,4-TCDN) to 2,5-dichloro-2,5-cyclohexadiene- 1,4-diol (2,5-DDOL) via the intermediate 2,4,5-trichloro-2,5- cyclohexadiene-1-ol (2,4,5-DNOL) linB Periplasm None 4.8 33108.0 Pseudomonas paucimobilis GenBank Gene Database D14594 GenBank Protein Database 4521186 UniProtKB P51698 UniProt Accession LINB_PSEPA 1,3,4,6-tetrachloro-1,4- cyclohexadiene hydrolase 1,4-TCDN chlorohydrolase EC 3.8.1.5 >Haloalkane dehalogenase MSLGAKPFGEKKFIEIKGRRMAYIDEGTGDPILFQHGNPTSSYLWRNIMPHCAGLGRLIA CDLIGMGDSDKLDPSGPERYAYAEHRDYLDALWEALDLGDRVVLVVHDWGSALGFDWARR HRERVQGIAYMEAIAMPIEWADFPEQDRDLFQAFRSQAGEELVLQDNVFVEQVLPGLILR PLSEAEMAAYREPFLAAGEARRPTLSWPRQIPIAGTPADVVAIARDYAGWLSESPIPKLF INAEPGALTTGRMRDFCRTWPNQTEITVAGAHFIQEDSPDEIGAAIAAFVRRLRPA >891 bp ATGAGCCTCGGCGCAAAGCCATTTGGCGAGAAGAAATTCATTGAGATCAAGGGCCGGCGC ATGGCCTATATCGATGAAGGGACCGGCGATCCGATCCTCTTCCAGCACGGCAATCCGACG TCGTCCTATCTGTGGCGCAATATCATGCCGCATTGCGCCGGGCTGGGACGGCTGATCGCC TGTGACCTGATCGGCATGGGCGATTCGGACAAGCTCGATCCGTCGGGGCCCGAGCGTTAT GCCTATGCCGAGCATCGTGACTATCTCGACGCGCTGTGGGAGGCGCTCGATCTCGGGGAC AGGGTTGTTCTGGTCGTGCATGACTGGGGGTCCGCCCTCGGCTTCGACTGGGCCCGCCGC CACCGCGAGCGTGTACAGGGGATTGCCTATATGGAAGCGATCGCCATGCCGATCGAATGG GCGGATTTTCCCGAACAGGATCGCGATCTGTTTCAGGCCTTTCGCTCGCAGGCGGGCGAA GAATTGGTGTTGCAGGACAATGTTTTTGTCGAACAAGTTCTCCCCGGATTGATCCTGCGC CCCTTAAGCGAAGCGGAGATGGCCGCCTATCGCGAGCCCTTCCTCGCCGCCGGCGAAGCC CGTCGACCGACCCTGTCTTGGCCTCGCCAAATCCCGATCGCAGGCACCCCGGCCGACGTG GTCGCGATCGCCCGGGACTATGCCGGCTGGCTCAGCGAAAGCCCGATTCCGAAACTCTTC ATCAACGCCGAGCCGGGAGCCCTGACCACGGGCCGAATGCGCGACTTCTGCCGCACATGG CCAAACCAGACCGAAATCACGGTCGCAGGCGCCCATTTCATCCAGGAGGACAGTCCGGAC GAGATTGGCGCGGCGATTGCGGCGTTTGTCCGGCGATTGCGCCCAGCATAA PF00561 Abhydrolase_1 function catalytic activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -3.6 ALOGPS logS -1.9 ALOGPS Water Solubility 2.24e+00 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid ChemAxon Molecular Weight 176.1738 ChemAxon Monoisotopic Weight 176.09094027 ChemAxon SMILES N[C@@H](CCNC(=N)NO)C(O)=O ChemAxon Molecular Formula C5H12N4O3 ChemAxon InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 ChemAxon InChIKey InChIKey=KOBHCUDVWOTEKO-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 131.46 ChemAxon Refractivity 61.54 ChemAxon Polarizability 16.73 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 2.08 ChemAxon pKa (strongest basic) 10.57 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 446124 PubChem Substance 46505343 ChemSpider 2503833 PDB NNH BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -3.6 ALOGPS logS -2.1 ALOGPS Water Solubility 1.49e+00 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid ChemAxon Traditional IUPAC Name N-ω-hydroxy-L-arginine ChemAxon Molecular Weight 190.2004 ChemAxon Monoisotopic Weight 190.106590334 ChemAxon SMILES N[C@@H](CCCNC(=N)NO)C(O)=O ChemAxon Molecular Formula C6H14N4O3 ChemAxon InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1 ChemAxon InChIKey InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 131.46 ChemAxon Refractivity 66.18 ChemAxon Polarizability 19.04 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 2.2 ChemAxon pKa (strongest basic) 10.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon ChEBI 43088 PubChem Compound 123895 PubChem Substance 46506099 BindingDB 50230418 PDB HAR BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0001433 Nitric oxide synthase oxygenase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitric oxide synthase oxygenase Involved in nitric-oxide synthase activity Catalyzes the production of nitric oxide nos None 5.78 38751.0 Bacillus subtilis (strain 168) GenBank Gene Database D86417 GenBank Protein Database 2443234 UniProtKB O34453 UniProt Accession NOSO_BACSU EC 1.-.-.- NOSoxy-like protein >Nitric oxide synthase oxygenase MKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKE EVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPA SCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSD LELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGI AADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDW TWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE >1011 bp TTACTCATAAGGCTTATCTTGATAAAAATAGTTCGGCTTAACGATTGAGTTATCATAGGA GCGGTGGAAGATATGAGTGGCAGCGGGTGAAATTGGCGGAATCAGCCACGTCCAGTCCCC CGTCAGCTTTCTGCCCGCTTCTTCCTCCTGTTCTTCAAACCGTTTAAACTGGCTTGCCGC TGTATGATGGTCAACGATGCTGACACCCTGCTTTTTATACGAGTGCAGCACAGCTTTATT CAATTCAACTAGCGCTTGATCCTTCCATAAATCCGTATTGTAATCAGCGGCGATGCCGAT CACGGACGCTACTTTTTTGAGCTTGTCGTACCGCTTTTCATCTGCGAGGTTTCTCGCTCC GATCTCCGTGCCCATATACCAGCCGTTAAATGGCGCGGCATTATAATGAATGCCCCCGAC CTCAAGCTTCATATCAGAAATAATAGGCACGCCGTACCACTTCAGCTCCAAATCAGAAAA CGCCTCGATGTCCGGATGTGTGATTGGAACCTCAATCACAAGTGAACGCGGCAGCTCATA CCAGACAGGCTGCTCGTCCCCTTTCATGCGAAAAATGAGCGGCAGCAGGTCAAAATCCGT TCGCTCTCCGCGCCAGCCGAGCTCTTCGCAGGCTGCTGTCAGGGAACAGGAAGCCGGGTC GCCGATTCTTTCTCCGTCTGACTCATATCCAGCGTACCGGATCAGCTGATGATTCCAGAT CTCGACTTGCTTTTCACCCTTCTCTTCCGGAGGGAAAATCGTAATGGTCGGTCTGATTTT CCCGTTATTGGTGGCGGTTTCAATATGGTGAAAGAGGGCATCACGCACTTCCTCCTTCGT CCGGACGTCTCGTCTGTCGATAACATTCAGCGAATTCCAGAACAATCTGCCGATGCAGCG GTTGCTGTTTCTCCAAGCCATTTTCGCTCCGTGCTCCAGCTCTTCCTTCGTATGTACATA GCTTCCGGTCAGGTCAATTTCACTTTTAATGTCCGCGAGACGGTCTTTCAC PF02898 NO_synthase function nitric-oxide synthase activity function catalytic activity function oxidoreductase activity function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -3.9 ALOGPS logS -1.8 ALOGPS Water Solubility 2.77e+00 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2S)-2-amino-4-(carbamimidamidooxy)butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(carbamimidamidooxy)butanoic acid ChemAxon Molecular Weight 176.1738 ChemAxon Monoisotopic Weight 176.09094027 ChemAxon SMILES N[C@@H](CCONC(N)=N)C(O)=O ChemAxon Molecular Formula C5H12N4O3 ChemAxon InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 ChemAxon InChIKey InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 134.45 ChemAxon Refractivity 61.24 ChemAxon Polarizability 17.02 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.1 ChemAxon pKa (strongest basic) 10.34 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 439202 PubChem Substance 46507101 ChemSpider 269 BindingDB 50271982 PDB GGB BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Guanidines Enolates Amidines Polyamines Carboxylic Acids Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP 0.06 ALOGPS logS -1.7 ALOGPS Water Solubility 4.99e+00 g/l ALOGPS logP -2 ChemAxon IUPAC Name ({[(4S)-4-amino-4-carboxybutyl]amino}(propylamino)methylidene)azanium ChemAxon Traditional IUPAC Name N-ω-propyl-L-arginine ChemAxon Molecular Weight 217.2886 ChemAxon Monoisotopic Weight 217.166450936 ChemAxon SMILES CCCNC(=[NH2+])NCCC[C@H](N)C(O)=O ChemAxon Molecular Formula C9H21N4O2 ChemAxon InChI InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1 ChemAxon InChIKey InChIKey=AOMXURITGZJPKB-ZETCQYMHSA-O ChemAxon Polar Surface Area (PSA) 112.97 ChemAxon Refractivity 68.77 ChemAxon Polarizability 24.81 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.29 ChemAxon pKa (strongest basic) 12.73 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287494 PubChem Substance 46507586 PDB 3AR BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Hydroxamic Acids Polyamines Carboxylic Acids Enolates Monoalkylamines carboxamide group hydroxamic acid enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound HGA logP -3 ALOGPS logS -0.47 ALOGPS Water Solubility 5.50e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2S)-2-amino-4-(hydroxycarbamoyl)butanoic acid ChemAxon Traditional IUPAC Name glutamine hydroxamate ChemAxon Molecular Weight 162.1439 ChemAxon Monoisotopic Weight 162.064056818 ChemAxon SMILES N[C@@H](CCC(=O)NO)C(O)=O ChemAxon Molecular Formula C5H10N2O4 ChemAxon InChI InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 ChemAxon InChIKey InChIKey=YVGZXTQJQNXIAU-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 112.65 ChemAxon Refractivity 34.87 ChemAxon Polarizability 14.79 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.93 ChemAxon pKa (strongest basic) 9.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449178 PubChem Substance 46506511 ChemSpider 3364 PDB HGA BE0001423 Glutamine--fructose-6-phosphate aminotransferase [isomerizing] Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutamine--fructose-6-phosphate aminotransferase [isomerizing] Cell wall/membrane/envelope biogenesis Catalyzes the first step in hexosamine metabolism, converting fructose-6P into glucosamine-6P using glutamine as a nitrogen source glmS Cytoplasm None 5.74 66895.0 Escherichia coli (strain K12) GenBank Gene Database X01631 GenBank Protein Database 43268 UniProtKB P17169 UniProt Accession GLMS_ECOLI D-fructose-6- phosphate amidotransferase EC 2.6.1.16 GFAT Glucosamine-6-phosphate synthase Hexosephosphate aminotransferase L-glutamine-D-fructose-6-phosphate amidotransferase >Glucosamine--fructose-6-phosphate aminotransferase [isomerizing] MCGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAE EHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFV SETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLV IGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQ YDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILA CGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGL RLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKL SRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIA LEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRAR GGQLYVFADQDAGFVSSDNMHIIEMPHVEEVIAPIFYTVPLQLLAYHVALIKGTDVDQPR NLAKSVTVE >1830 bp ATGTGTGGAATTGTTGGCGCGATCGCGCAACGTGATGTAGCAGAAATCCTTCTTGAAGGT TTACGTCGTCTGGAATACCGCGGATATGACTCTGCCGGTCTGGCCGTTGTTGATGCAGAA GGTCATATGACCCGCCTGCGTCGCCTCGGTAAAGTCCAGATGCTGGCACAGGCAGCGGAA GAACATCCTCTGCATGGCGGCACTGGTATTGCTCACACTCGCTGGGCGACCCACGGTGAA CCTTCAGAAGTGAATGCGCATCCGCATGTTTCTGAACACATTGTGGTGGTGCATAACGGC ATCATCGAAAACCATGAACCGCTGCGTGAAGAGCTAAAAGCGCGTGGCTATACCTTCGTT TCTGAAACCGACACCGAAGTGATTGCCCATCTGGTGAACTGGGAGCTGAAACAAGGCGGG ACTCTGCGTGAGGCCGTTCTGCGTGCTATCCCGCAGCTGCGTGGTGCGTACGGTACAGTG ATCATGGACTCCCGTCACCCGGATACCCTGCTGGCGGCACGTTCTGGTAGTCCGCTGGTG ATTGGCCTGGGGATGGGCGAAAACTTTATCGCTTCTGACCAGCTGGCGCTGTTGCCGGTG ACCCGTCGCTTTATCTTCCTTGAAGAGGGCGATATTGCGGAAATCACTCGCCGTTCGGTA AACATCTTCGATAAAACTGGCGCGGAAGTAAAACGTCAGGATATCGAATCCAATCTGCAA TATGACGCGGGCGATAAAGGCATTTACCGTCACTACATGCAGAAAGAGATCTACGAACAG CCGAACGCGATCAAAAACACCCTTACCGGACGCATCAGCCACGGTCAGGTTGATTTAAGC GAGCTGGGACCGAACGCCGACGAACTGCTGTCGAAGGTTGAGCATATTCAGATCCTCGCC TGTGGTACTTCTTATAACTCCGGTATGGTTTCCCGCTACTGGTTTGAATCGCTAGCAGGT ATTCCGTGCGACGTCGAAATCGCCTCTGAATTCCGCTATCGCAAATCTGCCGTGCGTCGT AACAGCCTGATGATCACCTTGTCACAGTCTGGCGAAACCGCGGATACCCTGGCTGGCCTG CGTCTGTCGAAAGAGCTGGGTTACCTTGGTTCACTGGCAATCTGTAACGTTCCGGGTTCT TCTCTGGTGCGCGAATCCGATCTGGCGCTAATGACCAACGCGGGTACAGAAATCGGCGTG GCATCCACTAAAGCATTCACCACTCAGTTAACTGTGCTGTTGATGCTGGTGGCGAACGTG TCTCGCCTGAAAGGTCTGGATGCCTCCATTGAACATGACATCGTGCATGGTCTGCAGGCG CTGCCGAGCCGTATTGAGCAGATGCTGTCTCAGGACAAACGCATTGAAGCGCTGGCAGAA GATTTCTCTGACAAACATCACGCGCTGTTCCTGGGCCGTGGCGATCAGTACCCAATCGCG CTGGAAGGCGCATTGAAGTTGAAAGAGATCTCTTACATTCACGCTGAAGCCTACGCTGCT GGCGAACTGAAACACGGTCCGCTGGCGCTAATTGATGCCGATATGCCGGTTATTGTTGTT GCACCGAACAACGAATTGCTGGAAAAACTGAAATCCAACATTGAAGAAGTTCGCGCGCGT GGCGGTCAGTTGTATGTCTTCGCCGATCAGGATGCGGGTTTTGTAAGTAGCGATAACATG CACATCATCGAGATGCCGCATGTGGAAGAGGTGATTGCACCGATCTTCTACACCGTTCCG CTGCAGCTGCTGGCTTACCATGTCGCGCTGATCAAAGGCACCGACGTTGACCAGCCGCGT AACCTGGCAAAATCGGTTACGGTTGAGTAA PF00310 GATase_2 PF01380 SIS component cell component intracellular component cytoplasm function binding function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity function carbohydrate binding function sugar binding function glutamine-fructose-6-phosphate transaminase (isomerizing) activity function transferase activity process carbohydrate metabolism process macromolecule biosynthesis process physiological process process metabolism process macromolecule metabolism process carbohydrate biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Isoxazoles Cyclic Alcohols and Derivatives Enolates Polyamines Carboxylic Acids Monoalkylamines azole isoxazole cyclic alcohol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.8 ALOGPS logS -1.7 ALOGPS Water Solubility 4.36e+00 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name (2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-{3-oxo-2H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid ChemAxon Molecular Weight 238.2399 ChemAxon Monoisotopic Weight 238.095356946 ChemAxon SMILES N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(O)=O ChemAxon Molecular Formula C11H14N2O4 ChemAxon InChI InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1 ChemAxon InChIKey InChIKey=HJEPOXZLPHUVFE-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 101.65 ChemAxon Refractivity 60.59 ChemAxon Polarizability 23.33 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.05 ChemAxon pKa (strongest basic) 9.48 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5288598 PubChem Substance 46507460 ChemSpider 21377145 PDB IBC BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Isoxazoles Polyamines Carboxylic Acids Enolates Monoalkylamines azole isoxazole enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID SHI logP -2.8 ALOGPS logS -0.55 ALOGPS Water Solubility 4.89e+01 g/l ALOGPS logP -3.6 ChemAxon IUPAC Name (2S)-2-amino-3-(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid ChemAxon Traditional IUPAC Name (S)-des-me-ampa ChemAxon Molecular Weight 172.1387 ChemAxon Monoisotopic Weight 172.048406754 ChemAxon SMILES N[C@@H](CC1=CONC1=O)C(O)=O ChemAxon Molecular Formula C6H8N2O4 ChemAxon InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 ChemAxon InChIKey InChIKey=ZKLGQYGPVBFAQQ-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 101.65 ChemAxon Refractivity 37.45 ChemAxon Polarizability 15.01 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.77 ChemAxon pKa (strongest basic) 9.36 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447195 PubChem Substance 46508987 PDB SHI BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity process physiological process process cellular physiological process process transport process ion transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Ketones Polyols Enols Polyamines Enolates Carboxylic Acids Monoalkylamines polyol ketone carboxylic acid enol enolate polyamine organonitrogen compound amine primary amine primary aliphatic amine carbonyl group logP -2.5 ALOGPS logS -2.4 ALOGPS Water Solubility 8.20e-01 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name (2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid ChemAxon Molecular Weight 210.1867 ChemAxon Monoisotopic Weight 210.064056818 ChemAxon SMILES N[C@@H](CC1=CC(=N)C(O)=CC1=O)C(O)=O ChemAxon Molecular Formula C9H10N2O4 ChemAxon InChI InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/t6-/m0/s1 ChemAxon InChIKey InChIKey=FKLZKBKFGLLJJV-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 124.47 ChemAxon Refractivity 63.84 ChemAxon Polarizability 19.53 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.75 ChemAxon pKa (strongest basic) 9.45 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754209 PubChem Substance 46505253 PDB TYY BE0001222 Primary amine oxidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Primary amine oxidase Secondary metabolites biosynthesis, transport and catabolism The enzyme prefers aromatic over aliphatic amines tynA Periplasm None 5.71 84379.0 Escherichia coli (strain K12) GenBank Gene Database D23670 GenBank Protein Database 809499 UniProtKB P46883 UniProt Accession AMO_ECOLI 2- phenylethylamine oxidase Copper amine oxidase precursor EC 1.4.3.6 Tyramine oxidase >Copper amine oxidase precursor MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK >2274 bp ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 PF07833 Cu_amine_oxidN1 function binding function ion binding function cation binding function transition metal ion binding function copper ion binding "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids N-substituted Imidazoles Polyamines Enolates Carboxylic Acids Monoalkylamines n-substituted imidazole azole imidazole polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.7 ALOGPS logS -2.2 ALOGPS Water Solubility 1.79e+00 g/l ALOGPS logP -6 ChemAxon IUPAC Name 5-[(2S)-2-amino-2-carboxyethyl]-1-phosphono-1H-imidazol-3-ium ChemAxon Traditional IUPAC Name nd1-phosphonohistidine ChemAxon Molecular Weight 236.1424 ChemAxon Monoisotopic Weight 236.043631989 ChemAxon SMILES N[C@@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O ChemAxon Molecular Formula C6H11N3O5P ChemAxon InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1 ChemAxon InChIKey InChIKey=VOHVXLVXSYAFOA-YFKPBYRVSA-O ChemAxon Polar Surface Area (PSA) 139.92 ChemAxon Refractivity 49.1 ChemAxon Polarizability 19.8 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.56 ChemAxon pKa (strongest basic) 8.98 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754026 PubChem Substance 46505908 PDB HIP BE0001374 Phosphocarrier protein HPr Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phosphocarrier protein HPr Carbohydrate transport and metabolism P-Ser-HPr interacts with the catabolite control protein A (ccpA), forming a complex that binds to DNA at the catabolite response elements cre, operator sites preceding a large number of catabolite-regulated genes. Thus, P-Ser-HPr is a corepressor in carbon catabolite repression (CCR), a mechanism that allows bacteria to coordinate and optimize the utilization of available carbon sources. P-Ser-HPr also plays a role in inducer exclusion, in which it probably interacts with several non-PTS permeases and inhibits their transport activity ptsH Cytoplasm None 4.52 9189.0 Bacillus subtilis (strain 168) GenBank Gene Database X12832 GenBank Protein Database 580913 UniProtKB P08877 UniProt Accession PTHP_BACSU Histidine-containing protein >Phosphocarrier protein HPr MAQKTFKVTADSGIHARPATVLVQTASKYDADVNLEYNGKTVNLKSIMGVMSLGIAKGAE ITISASGADENDALNALEETMKSEGLGE >267 bp ATGGCACAAAAAACATTTAAAGTAACTGCAGATTCTGGAATCCATGCTCGTCCTGCGACA GTTCTTGTACAAACTGCTAGCAAATACGACGCTGACGTTAATTTAGAATATAACGGCAAA ACAGTTAACCTTAAATCTATTATGGGTGTTATGTCTTTAGGTATCGCTAAAGGCGCTGAG ATCACAATCTCTGCTTCCGGAGCTGACGAAAACGATGCTCTTAACGCTTTAGAAGAAACA ATGAAAAGCGAAGGACTCGGCGAGTAA PF00381 PTS-HPr function electrochemical potential-driven transporter activity function porter activity function sugar porter activity function transporter activity function carrier activity process carbohydrate transport process phosphoenolpyruvate-dependent sugar phosphotransferase system process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Dicarboxylic Acids and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine dicarboxylic acid derivative phosphoric acid ester organic phosphate polyol carboxylic acid secondary amine polyamine enolate secondary aliphatic amine amine organonitrogen compound logP -2 ALOGPS logS -2.7 ALOGPS Water Solubility 7.70e-01 g/l ALOGPS logP -4.3 ChemAxon IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid ChemAxon Traditional IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid ChemAxon Molecular Weight 392.2983 ChemAxon Monoisotopic Weight 392.098466792 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O ChemAxon Molecular Formula C14H21N2O9P ChemAxon InChI InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1 ChemAxon InChIKey InChIKey=CNIVMJHNGQZEAY-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 186.51 ChemAxon Refractivity 87.49 ChemAxon Polarizability 35.5 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1 ChemAxon pKa (strongest basic) 10.2 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 4369488 PubChem Substance 46504740 PDB PMG BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Dicarboxylic Acids and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine dicarboxylic acid derivative phosphoric acid ester organic phosphate polyol carboxylic acid secondary amine polyamine enolate secondary aliphatic amine amine organonitrogen compound logP -2.1 ALOGPS logS -2.7 ALOGPS Water Solubility 8.19e-01 g/l ALOGPS logP -4.8 ChemAxon IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid ChemAxon Molecular Weight 378.2717 ChemAxon Monoisotopic Weight 378.082816728 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CN[C@H](CCC(O)=O)C(O)=O)=C1O ChemAxon Molecular Formula C13H19N2O9P ChemAxon InChI InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1 ChemAxon InChIKey InChIKey=JMRKOGDJNHPMHS-SNVBAGLBSA-N ChemAxon Polar Surface Area (PSA) 186.51 ChemAxon Refractivity 82.78 ChemAxon Polarizability 33.69 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 0.98 ChemAxon pKa (strongest basic) 10.12 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 4369489 PubChem Substance 46506563 PDB PDG BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -0.15 ALOGPS logS -2.7 ALOGPS Water Solubility 6.91e-01 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S,3R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-3-methylpentanoic acid ChemAxon Traditional IUPAC Name (2S,3R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-3-methylpentanoic acid ChemAxon Molecular Weight 362.3154 ChemAxon Monoisotopic Weight 362.124287612 ChemAxon SMILES CC[C@@H](C)[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C14H23N2O7P ChemAxon InChI InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m1/s1 ChemAxon InChIKey InChIKey=GZZDWFDWHXPWJK-PELKAZGASA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 85.59 ChemAxon Polarizability 34.72 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.19 ChemAxon pKa (strongest basic) 10.25 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936443 PubChem Substance 46508097 PDB ILP BE0000721 Branched-chain-amino-acid aminotransferase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Branched-chain-amino-acid aminotransferase, mitochondrial Amino acid transport and metabolism Catalyzes the first reaction in the catabolism of the essential branched chain amino acids leucine, isoleucine, and valine. May also function as a transporter of branched chain alpha-keto acids BCAT2 19q13 Isoform A:Mitochondrion. Isoform B:Cytoplasm None 8.82 44288.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:977 GenAtlas BCAT2 GeneCards BCAT2 GenBank Gene Database U68418 GenBank Protein Database 2342862 UniProtKB O15382 UniProt Accession BCAT2_HUMAN BCAT(m) Branched-chain-amino-acid aminotransferase, mitochondrial precursor EC 2.6.1.42 Placental protein 18 PP18 >Branched-chain-amino-acid aminotransferase, mitochondrial precursor MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKT FTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRP WLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSL GVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLV QQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQS LLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIP TMENGPELILRFQKELKEIQYGIRAHEWMFPV >1179 bp ATGGCCGCAGCCGCTCTGGGGCAGATCTGGGCACGAAAGCTTCTCTCTGTCCCTTGGCTT CTGTGTGGTCCCAGAAGATATGCCTCCTCCAGTTTCAAGGCTGCAGACCTGCAGCTGGAA ATGACACAGAAGCCTCATAAGAAGCCTGGCCCCGGCGAGCCCCTGGTGTTTGGGAAGACA TTTACCGACCACATGCTGATGGTGGAATGGAATGACAAGGGCTGGGGCCAGCCCCGAATC CAGCCCTTCCAGAACCTCACGCTGCACCCAGCCTCCTCCAGCCTCCACTACTCCCTGCAG CTGTTTGAGGGCATGAAGGCGTTCAAAGGCAAAGACCAGCAGGTGCGCCTCTTCCGCCCC TGGCTCAACATGGACCGGATGCTGCGCTCAGCCATGCGCCTGTGCCTGCCGAGTTTCGAC AAGCTGGAGTTGCTGGAGTGCATCCGCCGGCTCATCGAAGTGGACAAGGACTGGGTCCCC GATGCCGCCGGCACCAGCCTCTATGTGCGGCCTGTGCTCATTGGGAACGAGCCCTCGCTG GGTGTCAGCCAGCCCAGGCGCGCGCTCCTGTTCGTCATTCTCTGCCCAGTGGGTGCCTAC TTCCCTGGAGGCTCCGTGACCCCGGTCTCCCTCCTGGCCGACCCAGCCTTCATCCGGGCC TGGGTGGGCGGGGTCGGCAACTACAAGTTAGGTGGGAATTATGGGCCCACCGTGTTAGTG CAACAGGAGGCACTCAAGCGGGGCTGTGAACAGGTCCTCTGGCTGTATGGGCCCGACCAC CAGCTCACCGAGGTGGGAACCATGAACATCTTTGTCTACTGGACCCACGAAGATGGGGTG CTGGAGCTGGTGACGCCCCCGCTGAATGGTGTTATCCTGCCTGGAGTGGTCAGACAGAGT CTACTGGACATGGCTCAGACCTGGGGTGAGTTCCGGGTGGTGGAGCGCACGATCACCATG AAGCAGTTGCTGCGGGCCTTGGAGGAGGGCCGCGTGCGGGAAGTCTTTGGCTCGGGCACC GCTTGCCAGGTCTGCCCAGTGCACCGAATCCTGTACAAAGACAGGAACCTCCATATTCCC ACCATGGAAAATGGGCCTGAGCTGATCCTCCGCTTCCAGAAGGAGCTGAAGGAGATCCAG TACGGAATCAGAGCCCACGAGTGGATGTTCCCGGTGTGA PF01063 Aminotran_4 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function branched-chain-amino-acid transaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process branched chain family amino acid metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -0.29 ALOGPS logS -2.7 ALOGPS Water Solubility 6.87e-01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Traditional IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Molecular Weight 362.3154 ChemAxon Monoisotopic Weight 362.124287612 ChemAxon SMILES CCCC[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C14H23N2O7P ChemAxon InChI InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=NHVFCSUYJRWFNW-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 85.71 ChemAxon Polarizability 34.75 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.19 ChemAxon pKa (strongest basic) 10.08 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936548 PubChem Substance 46508563 PDB PY6 BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -1.1 ALOGPS logS -2.5 ALOGPS Water Solubility 1.00e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid ChemAxon Molecular Weight 348.2888 ChemAxon Monoisotopic Weight 348.108637548 ChemAxon SMILES CCC[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C13H21N2O7P ChemAxon InChI InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1 ChemAxon InChIKey InChIKey=YYAMSLLSQINIQO-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 81.11 ChemAxon Polarizability 33.03 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.14 ChemAxon pKa (strongest basic) 10.08 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444861 PubChem Substance 46508757 PDB PY5 BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Polyamines Enolates Dialkylamines Carboxylic Acids Monoalkylamines pyridine phosphoric acid ester organic phosphate polyol secondary amine secondary aliphatic amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.8 ALOGPS logS -3 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP -7.2 ChemAxon IUPAC Name (2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Molecular Weight 377.33 ChemAxon Monoisotopic Weight 377.135186649 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CNCCCC[C@@H](N)C(O)=O)=C1O ChemAxon Molecular Formula C14H24N3O7P ChemAxon InChI InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1 ChemAxon InChIKey InChIKey=FIXMYVJXXYQYGI-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 175.23 ChemAxon Refractivity 89.3 ChemAxon Polarizability 36.33 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.58 ChemAxon pKa (strongest basic) 10.66 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936882 PubChem Substance 46505083 PDB LLP BE0003207 Aspartate aminotransferase Thermus thermophilus unknown Aspartate aminotransferase Involved in transaminase activity None 5.79 37920.0 Thermus thermophilus UniProtKB P83786 UniProt Accession P83786_THETH EC 2.6.1.1 >Aspartate aminotransferase MDWLLTPGPVRLHPKALEALARPQLHHRTEAAREVFLKARGLLREAFRTEGEVLILTGSG TLAMEALVKNLFAPGERVLVPVYGKFSERFYEIALEAGLVVERLDYPYGDTPRPEDVAKE GYAGLLLVHSETSTGALADLPALARAFKEKNPEGLVGADMVTSLLVGEVALEAMGVDAAA SGSQXGLMCPPGLGFVALSPRALERLKPRGYYLDLARELKAQKEGESAWTPAINLVLAVA AVLEEVLPRLEEHLALKAWQNALLYGVGEEGGLRPVPKRFSPAVAAFYLPEGVPYARVKE AFAQRGAVIAGGQGPLKGKVFRLSLMGAYDRYEALGVAGMFREVLEEILPAS PF00266 Aminotran_5 function transaminase activity function catalytic activity function transferase activity function transferase activity, transferring nitrogenous groups process physiological process process metabolism BE0002839 L-allo-threonine aldolase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown L-allo-threonine aldolase Involved in lyase activity TM_1744 None 6.68 37575.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9X266 UniProt Accession Q9X266_THEMA >L-allo-threonine aldolase MIDLRSDTVTKPTEEMRKAMAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTM GNQVSIMAHTQRGDEVILEADSHIFWYEVGAMAVLSGVMPHPVPGKNGAMDPDDVRKAIR PRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASG VPVKEYAGYADSVMFCLSKGLCAPVGSVVVGDRDFIERARKARKMLGGGMRQAGVLAAAG IIALTKMVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNMVILRTDNLKVNAHGFIEAL RNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS >1032 bp ATGATCGATCTCAGGTCCGACACCGTTACAAAACCAACAGAAGAGATGAGAAAAGCCATG GCACAGGCTGAGGTGGGAGACGATGTGTACGGAGAAGATCCAACCATCAACGAACTCGAA AGGCTCGCCGCAGAGACCTTTGGAAAGGAAGCGGCTCTCTTTGTACCCTCCGGCACCATG GGAAATCAAGTGAGCATAATGGCTCACACCCAGAGGGGCGATGAAGTGATACTGGAGGCA GACAGCCACATCTTCTGGTACGAGGTCGGAGCCATGGCGGTTCTCTCCGGAGTCATGCCC CATCCTGTACCTGGAAAAAATGGAGCCATGGACCCCGATGATGTGAGGAAGGCCATAAGA CCCAGAAACATACACTTCCCCAGAACTTCGCTCATTGCCATCGAAAACACACACAACCGT TCCGGTGGAAGAGTGGTCCCGCTTGAAAACATAAAAGAGATTTGCACGATAGCCAAAGAA CACGGCATAAACGTTCACATAGATGGTGCGAGGATCTTCAACGCCTCAATCGCTTCAGGT GTTCCCGTGAAGGAGTACGCCGGGTACGCCGATTCCGTGATGTTCTGTCTTTCAAAAGGT CTCTGCGCACCCGTCGGTTCGGTGGTTGTAGGAGACAGGGACTTCATAGAAAGAGCGAGA AAGGCGAGAAAGATGCTCGGTGGAGGGATGAGACAGGCAGGTGTTCTCGCTGCCGCTGGA ATAATCGCCTTGACAAAGATGGTAGATCGATTGAAAGAAGATCATGAAAACGCCAGATTT CTCGCCCTGAAGTTGAAAGAAATAGGGTACTCCGTGAATCCCGAAGATGTGAAAACCAAC ATGGTGATTCTGAGGACCGACAACCTGAAGGTGAACGCGCACGGGTTCATAGAAGCGCTC AGAAACAGCGGGGTGCTCGCGAACGCCGTATCCGACACGGAGATCAGACTGGTAACCCAC AAAGACGTTTCAAGAAACGACATAGAAGAGGCTCTGAACATCTTCGAAAAACTCTTCAGA AAATTCTCCTGA PF01212 Beta_elim_lyase function lyase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process physiological process BE0003208 Methionine gamma-lyase Pseudomonas putida unknown Methionine gamma-lyase Involved in pyridoxal phosphate binding L-methionine = methanethiol + NH(3) + 2- oxobutanoate mdeA None 6.7 42627.0 Pseudomonas putida GenBank Gene Database D88554 UniProtKB P13254 UniProt Accession MEGL_PSEPU EC 4.4.1.11 L-methioninase >Methionine gamma-lyase MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYS RISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAF LHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHG ATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLK DMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQY TLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLAQHPASMTHSSYT PEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA >1197 bp ATGCACGGCTCCAACAAGCTCCCAGGATTTGCCACCCGCGCCATTCACCATGGCTACGAC CCCCAGGACCACGGCGGCGCACTGGTGCCACCGGTCTACCAGACCGCGACGTTCACCTTC CCCACCGTGGAATACGGCGCTGCGTGCTTTGCCGGCGAGCAGGCCGGGCATTTCTACAGC CGCATCTCCAACCCCACCCTCAACCTGCTGGAAGCACGCATGGCCTCGCTGGAAGGCGGC GAGGCCGGGCTGGCGCTGGCCTCGGGCATGGGGGCGATCACGTCCACGCTATGGACACTG CTGCGCCCCGGTGACGAGGTGCTGCTGGGCAACACCCTGTACGGCTGCACCTTTGCCTTC CTGCACCACGGCATCGGCGAGTTCGGGGTCAAGCTGCGCCATGTGGACATGGCCGACCTG CAGGCACTGGAGGCGGCCATGACGCCGGCCACCCGGGTGATCTATTTCGAGTCGCCGGCC AACCCCAACATGCACATGGCCGATATCGCCGGCGTGGCGAAGATTGCACGCAAGCACGGC GCGACCGTGGTGGTCGACAACACCTACTGCACGCCGTACCTGCAACGGCCACTGGAGCTG GGCGCCGACCTGGTGGTGCATTCGGCCACCAAGTACCTGAGCGGCCATGGCGACATCACT GCTGGCATTGTGGTGGGCAGCCAGGCACTGGTGGACCGTATACGTCTGCAGGGCCTCAAG GACATGACCGGTGCGGTGCTCTCGCCCCATGACGCCGCACTGTTGATGCGCGGCATCAAG ACCCTCAACCTGCGCATGGACCGCCACTGCGCCAACGCTCAGGTGCTGGCCGAGTTCCTC GCCCGGCAGCCGCAGGTGGAGCTGATCCATTACCCGGGCCTGGCGAGCTTCCCGCAGTAC ACCCTGGCCCGCCAGCAGATGAGCCAGCCGGGCGGCATGATCGCCTTCGAACTCAAGGGC GGCATCGGTGCCGGGCGGCGGTTCATGAACGCCCTGCAACTGTTCAGCCGCGCGGTGAGC CTGGGCGATGCCGAGTCGCTGGCGCAGCACCCGGCAAGCATGACTCATTCCAGCTATACC CCAGAGGAGCGTGCGCATTACGGCATCTCCGAGGGGCTGGTGCGGTTGTCGGTGGGGCTG GAAGACATCGACGACCTGCTGGCCGATGTGCAACAGGCACTCAAGGCGAGTGCCTGA PF01053 Cys_Met_Meta_PP function carbon-sulfur lyase activity function methionine gamma-lyase activity function catalytic activity function lyase activity process amino acid and derivative metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism BE0003209 Cystathionine gamma-synthase Escherichia coli (strain K12) unknown Cystathionine gamma-synthase Involved in pyridoxal phosphate binding O-succinyl-L-homoserine + L-cysteine = L- cystathionine + succinate metB Cytoplasm None 6.44 41551.0 Escherichia coli (strain K12) GenBank Gene Database K01546 UniProtKB P00935 UniProt Accession METB_ECOLI CGS EC 2.5.1.48 O-succinylhomoserine thiol)-lyase >Cystathionine gamma-synthase MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRA LAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVL FVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPA LQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYL LLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAML SFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLL RISTGIEDGEDLIADLENGFRAANKG >1161 bp ATGACGCGTAAACAGGCCACCATCGCAGTGCGTAGCGGGTTAAATGACGACGAACAGTAT GGTTGCGTTGTCCCACCGATCCATCTTTCCAGCACCTATAACTTTACCGGATTTAATGAA CCGCGCGCGCATGATTACTCGCGTCGCGGCAACCCAACGCGCGATGTGGTTCAGCGTGCG CTGGCAGAACTGGAAGGTGGTGCTGGTGCAGTACTTACTAATACCGGCATGTCCGCGATT CACCTGGTAACGACCGTCTTTTTGAAACCTGGCGATCTGCTGGTTGCGCCGCACGACTGC TACGGCGGTAGCTATCGCCTGTTCGACAGTCTGGCGAAACGCGGTTGCTATCGCGTGTTG TTTGTTGATCAAGGCGATGAACAGGCATTACGGGCAGCGCTGGCAGAAAAACCCAAACTG GTACTGGTAGAAAGCCCAAGTAATCCATTGTTACGCGTCGTGGATATTGCGAAAATCTGC CATCTGGCAAGGGAAGTCGGGGCGGTGAGCGTGGTGGATAACACCTTCTTAAGCCCGGCA TTACAAAATCCGCTGGCATTAGGTGCCGATCTGGTGTTGCATTCATGCACGAAATATCTG AACGGTCACTCAGACGTAGTGGCCGGCGTGGTGATTGCTAAAGACCCGGACGTTGTCACT GAACTGGCCTGGTGGGCAAACAATATTGGCGTGACGGGCGGCGCGTTTGACAGCTATCTG CTGCTACGTGGGTTGCGAACGCTGGTGCCGCGTATGGAGCTGGCGCAGCGCAACGCGCAG GCGATTGTGAAATACCTGCAAACCCAGCCGTTGGTGAAAAAACTGTATCACCCGTCGTTG CCGGAAAATCAGGGGCATGAAATTGCCGCGCGCCAGCAAAAAGGCTTTGGCGCAATGTTG AGTTTTGAACTGGATGGCGATGAGCAGACGCTGCGTCGTTTCCTGGGCGGGCTGTCGTTG TTTACGCTGGCGGAATCATTAGGGGGAGTGGAAAGTTTAATCTCTCACGCCGCAACCATG ACACATGCAGGCATGGCACCAGAAGCGCGTGCTGCCGCCGGGATCTCCGAGACGCTGCTG CGTATCTCCACCGGTATTGAAGATGGCGAAGATTTAATTGCCGACCTGGAAAATGGCTTC CGGGCTGCAAACAAGGGGTAA PF01053 Cys_Met_Meta_PP process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism BE0003210 Tyrosine aminotransferase Trypanosoma cruzi unknown Tyrosine aminotransferase Involved in 1-aminocyclopropane-1-carboxylate synthase activity Could transaminate tryptophan, phenylalanine as well as tyrosine. This particular enzyme may also be an alanine aminotransferase Cytoplasm. Mitochondrion None 6.14 46167.0 Trypanosoma cruzi UniProtKB P33447 UniProt Accession ATTY_TRYCR EC 2.6.1.5 L-tyrosine:2-oxoglutarate aminotransferase TAT >Tyrosine aminotransferase MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLK EAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMA ITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKL LIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFE TTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALG EALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKT DVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV PF00155 Aminotran_1_2 function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity function carbon-sulfur lyase activity function 1-aminocyclopropane-1-carboxylate synthase activity function tyrosine transaminase activity function lyase activity function transferase activity process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process aromatic amino acid family metabolism BE0000273 Kynurenine--oxoglutarate transaminase 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Kynurenine--oxoglutarate transaminase 1 Amino acid transport and metabolism Catalyzes the irreversible transamination of the L- tryptophan metabolite L-kinurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to form reactive metabolites. Catalyzes the beta- elimination of S-conjugates and Se-conjugates of L- (seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond CCBL1 9q34.11 Cytoplasm None 6.45 47876.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1564 GenAtlas CCBL1 GeneCards CCBL1 GenBank Gene Database X82224 GenBank Protein Database 758591 UniProtKB Q16773 UniProt Accession KAT1_HUMAN Cysteine-S-conjugate beta-lyase EC 2.6.1.64 EC 2.6.1.7 EC 4.4.1.13 Glutamine transaminase K Glutamine--phenylpyruvate transaminase GTK KATI Kynurenine aminotransferase I Kynurenine-- oxoglutarate transaminase I >Kynurenine--oxoglutarate transaminase 1 MAKQLQARRLDGIDYNPWVEFVKLASEHDVVNLGQGFPDFPPPDFAVEAFQHAVSGDFML NQYTKTFGYPPLTKILASFFGELLGQEIDPLRNVLVTVGGYGALFTAFQALVDEGDEVII IEPFFDCYEPMTMMAGGRPVFVSLKPGPIQNGELGSSSNWQLDPMELAGKFTSRTKALVL NTPNNPLGKVFSREELELVASLCQQHDVVCITDEVYQWMVYDGHQHISIASLPGMWERTL TIGSAGKTFSATGWKVGWVLGPDHIMKHLRTVHQNSVFHCPTQSQAAVAESFEREQLLFR QPSSYFVQFPQAMQRCRDHMIRSLQSVGLKPIIPQGSYFLITDISDFKRKMPDLPGAVDE PYDRRFVKWMIKNKGLVAIPVSIFYSVPHQKHFDHYIRFCFVKDEATLQAMDEKLRKWKV EL >1269 bp ATGGCCAAACAGCTGCAGGCCCGAAGGCTAGACGGGATCGACTACAACCCCTGGGTGGAG TTTGTGAAACTGGCCAGTGAGCATGACGTCGTGAACTTGGGCCAGGGCTTCCCGGATTTC CCACCACCAGACTTTGCCGTGGAAGCCTTTCAGCACGCTGTCAGTGGAGACTTCATGCTT AACCAGTACACCAAGACATTTGGTTACCCACCACTGACGAAGATCCTGGCAAGTTTCTTT GGGGAGCTGCTGGGTCAGGAGATAGACCCGCTCAGGAATGTGCTGGTGACTGTTGGTGGC TATGGGGCCCTGTTCACAGCCTTCCAGGCCCTGGTGGACGAAGGAGACGAGGTCATCATC ATCGAACCCTTTTTTGACTGCTACGAGCCCATGACAATGATGGCAGGGGGTCGTCCTGTG TTTGTGTCCCTGAAGCCGGGTCCCATCCAGAATGGAGAACTGGGTTCCAGCAGCAACTGG CAGCTGGACCCCATGGAGCTGGCCGGCAAATTCACATCACGCACCAAAGCCCTGGTCCTC AACACCCCCAACAACCCCCTGGGCAAGGTGTTCTCCAGGGAAGAGCTGGAGCTGGTGGCC AGCCTTTGCCAGCAGCATGACGTGGTGTGTATCACTGATGAAGTCTACCAGTGGATGGTC TACGACGGGCACCAGCACATCAGCATTGCCAGCCTCCCTGGCATGTGGGAACGGACCCTG ACCATCGGCAGCGCCGGCAAGACCTTCAGCGCCACTGGCTGGAAGGTGGGCTGGGTCCTG GGTCCAGATCACATCATGAAGCACCTGCGGACCGTGCACCAGAACTCCGTCTTCCACTGC CCCACGCAGAGCCAGGCTGCAGTAGCCGAGAGCTTTGAACGGGAGCAGCTGCTCTTCCGC CAACCCAGCAGCTACTTTGTGCAGTTCCCGCAGGCCATGCAGCGCTGCCGTGACCACATG ATACGTAGCCTACAGTCAGTGGGCCTGAAGCCCATCATCCCTCAGGGCAGCTACTTCCTC ATCACAGACATCTCAGACTTCAAGAGGAAGATGCCTGACTTGCCTGGAGCTGTGGATGAG CCCTATGACAGACGCTTCGTCAAGTGGATGATCAAGAACAAGGGCTTGGTGGCCATCCCT GTCTCCATCTTCTATAGTGTGCCACATCAGAAGCACTTTGACCACTATATCCGCTTCTGT TTTGTGAAGGATGAAGCCACGCTCCAGGCCATGGACGAGAAGCTGCGGAAGTGGAAGGTG GAACTCTAG PF00155 Aminotran_1_2 function transferase activity, transferring nitrogenous groups function carbon-sulfur lyase activity function 1-aminocyclopropane-1-carboxylate synthase activity function catalytic activity function lyase activity function transferase activity process physiological process process metabolism process biosynthesis BE0000404 Ornithine decarboxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Ornithine decarboxylase Amino acid transport and metabolism ODC1 2p25 None 4.88 51149.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8109 GenAtlas ODC1 GeneCards ODC1 GenBank Gene Database M16650 GenBank Protein Database 29893806 UniProtKB P11926 UniProt Accession DCOR_HUMAN EC 4.1.1.17 ODC >Ornithine decarboxylase MNNFGNEEFDCHFLDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALP RVTPFYAVKCNDSKAIVKTLAATGTGFDCASKTEIQLVQSLGVPPERIIYANPCKQVSQI KYAANNGVQMMTFDSEVELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLRTSRLL LERAKELNIDVVGVSFHVGSGCTDPETFVQAISDARCVFDMGAEVGFSMYLLDIGGGFPG SEDVKLKFEEITGVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKIVLKEQ TGSDDEDESSEQTFMYYVNDGVYGSFNCILYDHAHVKPLLQKRPKPDEKYYSSSIWGPTC DGLDRIVERCDLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPTIYYVMSGPAWQLMQQF QNPDFPPEVEEQDASTLPVSCAWESGMKRHRAACASASINV >1386 bp ATGAACAACTTTGGTAATGAAGAGTTTGACTGCCACTTCCTCGATGAAGGTTTTACTGCC AAGGACATTCTGGACCAGAAAATTAATGAAGTTTCTTCTTCTGATGATAAGGATGCCTTC TATGTGGCAGACCTGGGAGACATTCTAAAGAAACATCTGAGGTGGTTAAAAGCTCTCCCT CGTGTCACCCCCTTTTATGCAGTCAAATGTAATGATAGCAAAGCCATCGTGAAGACCCTT GCTGCTACCGGGACAGGATTTGACTGTGCTAGCAAGACTGAAATACAGTTGGTGCAGAGT CTGGGGGTGCCTCCAGAGAGGATTATCTATGCAAATCCTTGTAAACAAGTATCTCAAATT AAGTATGCTGCTAATAATGGAGTCCAGATGATGACTTTTGATAGTGAAGTTGAGTTGATG AAAGTTGCCAGAGCACATCCCAAAGCAAAGTTGGTTTTGCGGATTGCCACTGATGATTCC AAAGCAGTCTGTCGTCTCAGTGTGAAATTCGGTGCCACGCTCAGAACCAGCAGGCTCCTT TTGGAACGGGCGAAAGAGCTAAATATCGATGTTGTTGGTGTCAGCTTCCATGTAGGAAGC GGCTGTACCGATCCTGAGACCTTCGTGCAGGCAATCTCTGATGCCCGCTGTGTTTTTGAC ATGGGGGCTGAGGTTGGTTTCAGCATGTATCTGCTTGATATTGGCGGTGGCTTTCCTGGA TCTGAGGATGTGAAACTTAAATTTGAAGAGATCACCGGCGTAATCAACCCAGCGTTGGAC AAATACTTTCCGTCAGACTCTGGAGTGAGAATCATAGCTGAGCCCGGCAGATACTATGTT GCATCAGCTTTCACGCTTGCAGTTAATATCATTGCCAAGAAAATTGTATTAAAGGAACAG ACGGGCTCTGATGACGAAGATGAGTCGAGTGAGCAGACCTTTATGTATTATGTGAATGAT GGCGTCTATGGATCATTTAATTGCATACTCTATGACCACGCACATGTAAAGCCCCTTCTG CAAAAGAGACCTAAACCAGATGAGAAGTATTATTCATCCAGCATATGGGGACCAACATGT GATGGCCTCGATCGGATTGTTGAGCGCTGTGACCTGCCTGAAATGCATGTGGGTGATTGG ATGCTCTTTGAAAACATGGGCGCTTACACTGTTGCTGCTGCCTCTACGTTCAATGGCTTC CAGAGGCCGACGATCTACTATGTGATGTCAGGGCCTGCGTGGCAACTCATGCAGCAATTC CAGAACCCCGACTTCCCACCCGAAGTAGAGGAACAGGATGCCAGCACCCTGCCTGTGTCT TGTGCCTGGGAGAGTGGGATGAAACGCCACAGAGCAGCCTGTGCTTCGGCTAGTATTAAT GTGTAG PF02784 Orn_Arg_deC_N PF00278 Orn_DAP_Arg_deC function catalytic activity process metabolism process cellular metabolism process amino acid and derivative metabolism process amino acid derivative metabolism process biogenic amine metabolism process polyamine metabolism process polyamine biosynthesis process physiological process BE0001519 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenosylmethionine-8-amino-7-oxononanoate aminotransferase Coenzyme transport and metabolism S-adenosyl-L-methionine + 8-amino-7- oxononanoate = S-adenosyl-4-methylthio-2-oxobutanoate + 7,8- diaminononanoate bioA Cytoplasm None 5.71 47336.0 Escherichia coli (strain K12) GenBank Gene Database J04423 GenBank Protein Database 457106 UniProtKB P12995 UniProt Accession BIOA_ECOLI 7,8-diamino-pelargonic acid aminotransferase DAPA aminotransferase EC 2.6.1.62 >Adenosylmethionine-8-amino-7-oxononanoate aminotransferase MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYN HPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAM KMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQS RMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGI LLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGE AGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVR VLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRA VQDETFFCQ >1293 bp TTATTGGCAAAAAAATGTTTCATCCTGTACCGCGCGGTTAACCGCTGCGGTCAGACGCTG CAACTGTTGCGGGAGAATAATATAGGGCGGCATCAGGTAAATCAGTTTGCCAAAAGGCCG GATCCAGACACCCTGTTCGACAAAGAATTTTTGCAGCGCCGCCATATTCACCGGATGAGT GGTTTCGACCACGCCAATGGCCCCCAGTACGCGCACATCGGCAACCATTTCGGCATCACG GGCGGGGGCAAGTTGCTCGCGCAGCTGTACTTCAATATCCGCCACCTGTTGCTGCCAGTC GCCAGATTCGAGAATCGCCAGGCTGGCGTTTGCTGCCGCGCAGGCCAGCGGATTGCCCAT AAAAGTTGGCCCATGCATAAAGCAACCGGCTTCACCGTTACTGATGGTTTCTGCAACCTC GCGCGTGGTGAGTGTGGCGGAAAGGGTCATTGTGCCGCCGGTTAAGGCTTTACCGAGGCA CAAAATGTCCGGCGCGATTTCTGCATGTTCACAGGCAAACAGTTTCCCGGTACGACCAAA TCCAGTGGCGATCTCGTCGGCAATCAGCAAGATACCTTCGCGATCGCATATTTTGCGGAT TCGTTTTAACCATTCCGGATGGTACATGCGCATCCCGCCTGCGCCCTGGACAATCGGCTC AATGATCACCGCCGCGATTTCATGACGATGCGCCGCCATCAGGCGGGCAAAGCCCACCAT ATCGCGCTCATCCCATTCGCCATCCATGCGGCTTTGCGGGGCGGGAGCAAACAGGTTTTC TGGCAGGTAGCCTTTCCACAGACTGTGCATTGAGTTATCCGGATCGCACACCGACATCGC GCCAAAGGTATCGCCATGATAACCATTGCGGAAGGTCAGAAAACGCTGGCGCGCTTCGCC TTTGGCTTGCCAGTACTGCAACGCCATTTTCATCGCCACTTCCACCGCTACGGAACCGGA GTCCGCGAGAAAAACGCACTCCAGCGCGTTGCGGCCGCTCATCGCCACCAGTTTGCGGCA CAGCTCAATGGCTGGCGCATGGGTGATACCGCCAAACATCACATGCGACATGGCATCAAT TTGCGACTTCATCGCCGCATTAAGCTGCGGGTGATTGTAGCCGTGGATCGCCGCCCACCA GGACGACATACCGTCAACCAGGCGTCTGCCGTCAGACAAAATCAGCTCGCAACCTTCGGC GCTCACCACCGGATAAACCGGCAGAGGGGAGGTCATGGATGTGTATGGGTGCCAGATATG GCGTTGGTCAAAGGCAAGATCGTCCGTTGTCAT PF00202 Aminotran_3 function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding function catalytic activity function adenosylmethionine-8-amino-7-oxononanoate transaminase activity process vitamin metabolism process water-soluble vitamin metabolism process physiological process process biotin metabolism process biotin biosynthesis process metabolism process cellular metabolism BE0000916 Glycogen phosphorylase, muscle form Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0000316 Serine--pyruvate aminotransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Serine--pyruvate aminotransferase Amino acid transport and metabolism AGXT 2q36-q37 Peroxisome. Except in some PH1 patients where AGT is found in the mitochondrial matrix None 8.55 43011.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:341 GenAtlas AGXT GeneCards AGXT GenBank Gene Database X56092 GenBank Protein Database 36582 UniProtKB P21549 UniProt Accession SPYA_HUMAN AGT Alanine-- glyoxylate aminotransferase EC 2.6.1.44 EC 2.6.1.51 SPT >Serine--pyruvate aminotransferase MASHKLLVTPPKALLKPLSIPNQLLLGPGPSNLPPRIMAAGGLQMIGSMSKDMYQIMDEI KEGIQYVFQTRNPLTLVISGSGHCALEAALVNVLEPGDSFLVGANGIWGQRAVDIGERIG ARVHPMTKDPGGHYTLQEVEEGLAQHKPVLLFLTHGESSTGVLQPLDGFGELCHRYKCLL LVDSVASLGGTPLYMDRQGIDILYSGSQKALNAPPGTSLISFSDKAKKKMYSRKTKPFSF YLDIKWLANFWGCDDQPRMYHHTIPVISLYSLRESLALIAEQGLENSWRQHREAAAYLHG RLQALGLQLFVKDPALRLPTVTTVAVPAGYDWRDIVSYVIDHFDIEIMGGLGPSTGKVLR IGLLGCNATRENVDRVTEALRAALQHCPKKKL >1179 bp ATGGCCTCTCACAAGCTGCTGGTGACCCCCCCCAAGGCCCTGCTCAAGCCCCTCTCCATC CCCAACCAGCTCCTGCTGGGGCCTGGTCCTTCCAACCTGCCTCCTCGCATCATGGCAGCC GGGGGGCTGCAGATGATCGGGTCCATGAGCAAGGATATGTACCAGATCATGGACGAGATC AAGGAAGGCATCCAGTACGTGTTCCAGACCAGGAACCCACTCACACTGGTCATCTCTGGC TCGGGACACTGTGCCCTGGAGGCCGCCCTGGTCAATGTGCTGGAGCCTGGGGACTCCTTC CTGGTTGGGGCCAATGGCATTTGGGGGCAGCGAGCCGTGGACATCGGGGAGCGCATAGGA GCCCGAGTGCACCCGATGACCAAGGACCCTGGAGGCCACTACACACTGCAGGAGGTGGAG GAGGGCCTGGCCCAGCACAAGCCAGTGCTGCTGTTCTTAACCCACGGGGAGTCGTCCACC GGCGTGCTGCAGCCCCTTGATGGCTTCGGGGAACTCTGCCACAGGTACAAGTGCCTGCTC CTGGTGGATTCGGTGGCATCCCTGGGCGGGACCCCCCTTTACATGGACCGGCAAGGCATC GACATCCTGTACTCGGGCTCCCAGAAGGCCCTGAACGCCCCTCCAGGGACCTCGCTCATC TCCTTCAGTGACAAGGCCAAAAAGAAGATGTACTCCCGCAAGACGAAGCCCTTCTCCTTC TACCTGGACATCAAGTGGCTGGCCAACTTCTGGGGCTGTGACGACCAGCCCAGGATGTAC CATCACACAATCCCCGTCATCAGCCTGTACAGCCTGAGAGAGAGCCTGGCCCTCATTGCG GAACAGGGCCTGGAGAACAGCTGGCGCCAGCACCGCGAGGCCGCGGCGTATCTGCATGGG CGCCTGCAGGCACTGGGGCTGCAGCTCTTCGTGAAGGACCCGGCGCTCCGGCTTCCCACA GTCACCACTGTGGCTGTACCCGCTGGCTATGACTGGAGAGACATCGTCAGCTACGTCATA GACCACTTCGACATTGAGATCATGGGTGGCCTTGGGCCCTCCACGGGGAAGGTGCTGCGG ATCGGCCTGCTGGGCTGCAATGCCACCCGCGAGAATGTGGACCGCGTGACGGAGGCCCTG AGGGCGGCCCTGCAGCACTGCCCCAAGAAGAAGCTGTGA PF00266 Aminotran_5 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process metabolism process physiological process BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridinium Derivatives Dicarboxylic Acids and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridinium dicarboxylic acid derivative pyridine phosphoric acid ester organic phosphate polyol carboxylic acid secondary amine polyamine enolate secondary aliphatic amine amine organonitrogen compound logP -1.1 ALOGPS logS -3.2 ALOGPS Water Solubility 2.57e-01 g/l ALOGPS logP -4.8 ChemAxon IUPAC Name 4-({[(1R)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium ChemAxon Traditional IUPAC Name 4-({[(1R)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium ChemAxon Molecular Weight 379.2797 ChemAxon Monoisotopic Weight 379.09064176 ChemAxon SMILES CC1=[NH+]C=C(COP(O)(O)=O)C(CN[C@H](CCC(O)=O)C(O)=O)=C1O ChemAxon Molecular Formula C13H20N2O9P ChemAxon InChI InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m1/s1 ChemAxon InChIKey InChIKey=JMRKOGDJNHPMHS-SNVBAGLBSA-O ChemAxon Polar Surface Area (PSA) 187.76 ChemAxon Refractivity 84.29 ChemAxon Polarizability 33.97 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 0.98 ChemAxon pKa (strongest basic) 10.12 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936224 PubChem Substance 46507219 ChemSpider 2566076 PDB PPE BE0002016 Branched-chain-amino-acid aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Branched-chain-amino-acid aminotransferase Amino acid transport and metabolism Acts on leucine, isoleucine and valine ilvE None 5.62 34094.0 Escherichia coli (strain K12) GenBank Gene Database X02413 UniProtKB P0AB80 UniProt Accession ILVE_ECOLI BCAT EC 2.6.1.42 Transaminase B >Branched-chain-amino-acid aminotransferase MTTKKADYIWFNGEMVRWEDAKVHVMSHALHYGTSVFEGIRCYDSHKGPVVFRHREHMQR LHDSAKIYRFPVSQSIDELMEACRDVIRKNNLTSAYIRPLIFVGDVGMGVNPPAGYSTDV IIAAFPWGAYLGAEALEQGIDAMVSSWNRAAPNTIPTAAKAGGNYLSSLLVGSEARRHGY QEGIALDVNGYISEGAGENLFEVKDGVLFTPPFTSSALPGITRDAIIKLAKELGIEVREQ VLSRESLYLADEVFMSGTAAEITPVRSVDGIQVGEGRCGPVTKRIQQAFFGLFTGETEDK WGWLDQVNQ PF01063 Aminotran_4 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function branched-chain-amino-acid transaminase activity function catalytic activity process branched chain family amino acid metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism BE0001396 Histidinol-phosphate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histidinol-phosphate aminotransferase Amino acid transport and metabolism L-histidinol phosphate + 2-oxoglutarate = 3- (imidazol-4-yl)-2-oxopropyl phosphate + L-glutamate hisC None 4.72 39361.0 Escherichia coli (strain K12) GenBank Gene Database X03416 GenBank Protein Database 41695 UniProtKB P06986 UniProt Accession HIS8_ECOLI EC 2.6.1.9 HPAT HspAT Imidazole acetol- phosphate transaminase >Histidinol-phosphate aminotransferase MSTVTITDLARENVRNLTPYQSARRLGGNGDVWLNANEYPTAVEFQLTQQTLNRYPECQP KAVIENYAQYAGVKPEQVLVSRGADEGIELLIRAFCEPGKDAILYCPPTYGMYSVSAETI GVECRTVPTLDNWQLDLQGISDKLDGVKVVYVCSPNNPTGQLINPQDFRTLLELTRGKAI VVADEAYIEFCPQASLAGWLAEYPHLAILRTLSKAFALAGLRCGFTLANEEVINLLMKVI APYPLSTPVADIAAQALSPQGIVAMRERVAQIIAEREYLIAALKEIPCVEQVFDSETNYI LARFKASSAVFKSLWDQGIILRDQNKQPSLSGCLRITVGTREESQRVIDALRAEQV >1071 bp ATGAGCACCGTGACTATTACCGATTTAGCGCGTGAAAACGTCCGCAACCTGACGCCGTAT CAGTCGGCGCGTCGTCTGGGCGGTAACGGCGATGTCTGGCTGAACGCCAACGAATACCCC ACTGCCGTGGAGTTTCAGCTTACTCAGCAAACGCTCAACCGCTACCCGGAATGCCAGCCG AAAGCGGTGATTGAAAATTACGCGCAATATGCAGGCGTAAAACCGGAGCAGGTGCTGGTC AGCCGTGGCGCGGACGAAGGTATTGAACTGCTGATTCGCGCTTTTTGCGAACCGGGTAAA GACGCCATCCTCTACTGCCCGCCAACGTACGGCATGTACAGCGTCAGCGCCGAAACGATT GGCGTCGAGTGTCGCACAGTGCCGACGCCGGACAACTGGCAACTGGACTTACAGGGCATT TCCGACAAGCTGGACGGCGTAAAAGCGGTTTATGTTTGCAGCCCCAATAACCCGACCGGG CAACTGATCAATCCGCAGGATTTTCGCACCCTGCTGGAGTTAACCCGCGGTAAGGCGATT GTGGTTGCCGATGAAGCCTATATCGAGTTTTGCCCGCAGGCATCGCTGGCTGGCTGGCTG GCGGAATATCCGCACCTGGCTATTTTACGCACACTGTCGAAAGCTTTTGCTCTGGCGGGG CTTCGTTGCGGATTTACGCTGGCAAACGAAGAAGTCATCAACCTGCTGATGAAAGTGATC GCCCCCTACCCGCTCTCGACGCCGGTTGCCGACATTGCGGCCCAGGCGTTAAGCCCACAG GGAATCGTCGCCATGCGCGAACGGGTAGCGCAAATTATTGCAGAACGCGAATACCTGATT GCCGCACTGAAAGAGATCCCCTGCGTAGAGCAGGTTTTCGACTCTGAAACCAACTACATT CTGGCGCGCTTTAAAGCCTCCAGTGCGGTGTTTAAATCTTTGTGGGATCAGGGCATTATC TTACGTGATCAGAATAAACAACCCTCTTTAAGCGGCTGCCTGCGAATTACCGTCGGAACC CGTGAAGAAAGCCAGCGCGTCATTGACGCCTTACGTGCGGAGCAAGTTTGA PF00155 Aminotran_1_2 function histidinol-phosphate transaminase activity function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process histidine family amino acid metabolism process histidine metabolism process physiological process process histidine biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Sulfuric Acids and Derivatives Organic Sulfites Polyamines Enolates Carboxylic Acids Monoalkylamines sulfuric acid derivative organic sulfite enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.8 ALOGPS logS -1.7 ALOGPS Water Solubility 5.55e+00 g/l ALOGPS logP -4.5 ChemAxon IUPAC Name (2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid ChemAxon Molecular Weight 290.235 ChemAxon Monoisotopic Weight 290.044991434 ChemAxon SMILES N[C@@H](CCCN[P@](N)(=O)NS(O)(=O)=O)C(O)=O ChemAxon Molecular Formula C5H15N4O6PS ChemAxon InChI InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16-/m0/s1 ChemAxon InChIKey InChIKey=MDGVOXPIIICZEK-LQMFNZFOSA-N ChemAxon Polar Surface Area (PSA) 184.84 ChemAxon Refractivity 57.85 ChemAxon Polarizability 24.74 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) -1 ChemAxon pKa (strongest basic) 9.33 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936540 PubChem Substance 46508926 PDB PSQ BE0001875 Ornithine carbamoyltransferase chain I Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Ornithine carbamoyltransferase chain I Amino acid transport and metabolism Carbamoyl phosphate + L-ornithine = phosphate + L-citrulline argI Cytoplasm (Probable) None 5.43 36908.0 Escherichia coli (strain K12) GenBank Gene Database J02842 GenBank Protein Database 145344 UniProtKB P04391 UniProt Accession OTC1_ECOLI EC 2.1.3.3 OTCase-1 >Ornithine carbamoyltransferase chain I MSGFYHKHFLKLLDFTPAELNSLLQLAAKLKADKKSGKEEAKLTGKNIALIFEKDSTRTR CSFEVAAYDQGARVTYLGPSGSQIGHKESIKDTARVLGRMYDGIQYRGYGQEIVETLAEY ASVPVWNGLTNEFHPTQLLADLLTMQEHLPGKAFNEMTLVYAGDARNNMGNSMLEAAALT GLDLRLVAPQACWPEAALVTECRALAQQNGGNITLTEDVAKGVEGADFIYTDVWVSMGEA KEKWAERIALLREYQVNSKMMQLTGNPEVKFLHCLPAFHDDQTTLGKKMAEEFGLHGGME VTDEVFESAASIVFDQAENRMHTIKAVMVATLSK >1002 bp TCCGGGTTTTATCATAAGCATTTCCTGAAATTACTCGATTTCACGCCAGCTGAACTCAAC AGCCTGCTGCAGTTAGCCGCGAAGCTGAAAGCCGATAAGAAAAGCGGTAAAGAAGAAGCC AAACTCACTGGTAAAAACATCGCGCTCATCTTCGAAAAAGACTCGACTCGTACCCGATGC TCTTTCGAAGTTGCCGCATATGACCAGGGTGCTCGCGTTACTTATCTCGGCCCAAGCGGC AGCCAGATTGGTCATAAAGAGTCGATTAAAGACACTGCCCGCGTGCTTGGTCGCATGTAT GACGGTATTCAGTATCGCGGCTATGGTCAGGAGATTGTCGAAACACTGGCGGAATACGCT AGCGTGCCGGTATGGAATGGCCTGACCAATGAGTTCCATCCCACGCAGCTGCTGGCGGAT CTTCTCACCATGCAGGAGCATTTGCCCGGCAAAGCGTTCAACGAAATGACGCTGGTCTAT GCAGGTGACGCGCGTAACAACATGGGCAATTCGATGCTCGAAGCTGCGGCGCTTACCGGT CTGGATTTGCGTCTGGTCGCGCCACAAGCGTGCTGGCCGGAAGCTGCGCTGGTTACGGAA TGCCGCGCCCTGGCACAGCAAAATGGTGGGAATATTACGCTGACTGAAGATGTCGCGAAG GGAGTTGAAGGTGCTGACTTTATCTATACCGATGTGTGGGTGTCGATGGGGGAAGCAAAA GAGAAATGGGCGGAACGGATTGCATTGCTGCGTGAATATCAGGTGAACAGCAAGATGATG CAGTTGACCGGTAACCCGGAGGTCAAATTCCTCCACTGCCTGCCCGCGTTTCATGACGAC CAAACGACGCTTGGCAAGAAAATGGCGGAAGAATTTGGCCTACATGGCGGTATGGAAGTC ACTGATGAGGTCTTCGAATCTGCCGCCAGCATTGTTTTTGATCAGGCGGAAAACCGTATG CATACTATCAAAGCGGTGATGGTCGCGACGCTCAGTAAATAA PF00185 OTCace PF02729 OTCace_N component protein complex component ornithine carbamoyltransferase complex function transferase activity function transferase activity, transferring one-carbon groups function amine binding function binding function amino acid binding function ornithine carbamoyltransferase activity function catalytic activity function carboxyl- and carbamoyltransferase activity process amino acid and derivative metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Carboxamidines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides amidine enolate carboxylic acid amidine carboxylic acid polyamine organofluoride amine organohalogen primary amine primary aliphatic amine organonitrogen compound alkyl halide alkyl fluoride logP -3.2 ALOGPS logS -2.7 ALOGPS Water Solubility 4.42e-01 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name (2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid ChemAxon Traditional IUPAC Name (2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid ChemAxon Molecular Weight 205.2299 ChemAxon Monoisotopic Weight 205.122654976 ChemAxon SMILES CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O ChemAxon Molecular Formula C8H16FN3O2 ChemAxon InChI InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1 ChemAxon InChIKey InChIKey=LTCJJIZTKXNFGK-RQJHMYQMSA-N ChemAxon Polar Surface Area (PSA) 99.2 ChemAxon Refractivity 59.62 ChemAxon Polarizability 20.53 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.54 ChemAxon pKa (strongest basic) 12.76 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 448269 PubChem Substance 46508853 ChemSpider 11331477 PDB I58 BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Carboxylic Acids Enolates Monoalkylamines Alcohols and Polyols carboxylic acid polyamine enolate primary aliphatic amine primary amine amine alcohol organonitrogen compound logP -1.5 ALOGPS logS -2.9 ALOGPS Water Solubility 2.72e-01 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid ChemAxon Traditional IUPAC Name (2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid ChemAxon Molecular Weight 200.118 ChemAxon Monoisotopic Weight 200.052724499 ChemAxon SMILES N[C@@H](C[C@H](O)O[Be](F)(F)F)C(O)=O ChemAxon Molecular Formula C4H8BeF3NO4 ChemAxon InChI InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+4;;;/p-3/t2-,3+;;;;/m0..../s1 ChemAxon InChIKey InChIKey=HSAVTCVIBRBWGG-VKZMHLLXSA-K ChemAxon Polar Surface Area (PSA) 92.78 ChemAxon Refractivity 30.81 ChemAxon Polarizability 15.13 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.29 ChemAxon pKa (strongest basic) 9.08 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936905 PubChem Substance 46508457 PDB BFD BE0004551 Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CTDSP1 Human UniProtKB Q9GZU7 UniProt Accession CTDS1_HUMAN BE0001662 Sugar phosphatase YbiV Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Sugar phosphatase YbiV Involved in sugar phosphatase activity Catalyzes the hydrolysis of sugar phosphate to sugar and inorganic phosphate. Has a wide substrate specificity catalyzing the hydrolysis of fructose-1-P most efficiently, but it remains uncertain if this is the real substrate in vivo supH Cytoplasmic None 6.31 30413.0 Escherichia coli (strain K12) GenBank Gene Database U00096 GenBank Protein Database 1787043 UniProtKB P75792 UniProt Accession SUPH_ECOLI EC 3.1.3.23 >Sugar phosphatase supH MSVKVIVTDMDGTFLNDAKTYNQPRFMAQYQELKKRGIKFVVASGNQYYQLISFFPELKD EISFVAENGALVYEHGKQLFHGELTRHESRIVIGELLKDKQLNFVACGLQSAYVSENAPE AFVALMAKHYHRLKPVKDYQEIDDVLFKFSLNLPDEQIPLVIDKLHVALDGIMKPVTSGF GFIDLIIPGLHKANGISRLLKRWDLSPQNVVAIGDSGNDAEMLKMARYSFAMGNAAENIK QIARYATDDNNHEGALNVIQAVLDNTSPFNS >816 bp TCAGCTGTTAAAAGGGGATGTGTTATCCAGCACCGCCTGAATCACATTCAGCGCGCCTTC ATGATTATTATCATCGGTAGCGTAACGGGCGATTTGTTTAATGTTTTCCGCAGCATTGCC CATCGCAAAGGAATAACGCGCCATTTTCAGCATCTCCGCATCGTTACCGCTGTCGCCAAT CGCTACCACATTTTGCGGTGACAGATCCCAGCGTTTCAGTAACCGCGAAATACCGTTTGC TTTATGTAGACCGGGAATAATCAGGTCGATAAAGCCAAAACCACTGGTAACGGGTTTCAT AATGCCATCGAGCGCTACGTGCAGTTTGTCGATCACTAACGGGATTTGTTCATCCGGCAG GTTGAGCGAAAACTTGAACAGTACGTCGTCAATCTCCTGATAATCTTTTACAGGTTTCAG GCGATGGTAGTGTTTTGCCATCAGTGCGACAAATGCTTCGGGGGCATTTTCGCTGACATA TGCACTTTGCAGACCGCAGGCGACAAAATTGAGTTGCTTATCTTTTAGCAACTCGCCAAT AACAATCCGCGATTCATGTCGGGTCAGTTCGCCGTGGAACAACTGCTTGCCATGTTCGTA AACCAGTGCGCCGTTTTCCGCGACAAAAGAGATCTCATCCTTTAGCTCAGGAAAGAATGA AATAAGCTGGTAATACTGATTACCGCTGGCAACAACGAACTTAATGCCGCGCTTTTTCAG TTCCTGATATTGCGCCATAAAACGTGGTTGGTTGTACGTTTTGGCGTCGTTAAGAAAAGT ACCGTCCATGTCTGTGACGATAACTTTTACGCTCAT PF08282 Hydrolase_3 function hydrolase activity function catalytic activity process metabolism process physiological process BE0002023 Chemotaxis protein CheY Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chemotaxis protein CheY Signal transduction mechanisms Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. In its active (phosphorylated or acetylated) form, cheY exhibits enhanced binding to a switch component, fliM, at the flagellar motor which induces a change from counterclockwise to clockwise flagellar rotation cheY Cytoplasm None 4.61 14098.0 Escherichia coli (strain K12) GenBank Gene Database K02175 GenBank Protein Database 7144481 UniProtKB P0AE67 UniProt Accession CHEY_ECOLI >Chemotaxis protein cheY MADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGYGFVISDWNM PNMDGLELLKTIRADGAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKL NKIFEKLGM >390 bp ATGGCGGATAAAGAACTTAAATTTTTGGTTGTGGATGACTTTTCCACCATGCGACGCATA GTGCGTAACCTGCTGAAAGAGCTGGGATTCAATAATGTTGAGGAAGCGGAAGATGGCGTC GACGCTCTCAATAAGTTGCAGGCAGGCGGTTATGGATTTGTTATCTCCGACTGGAACATG CCCAACATGGATGGCCTGGAATTGCTGAAAACAATTCGTGCGGATGGCGCGATGTCGGCA TTGCCAGTGTTAATGGTGACTGCAGAAGCGAAGAAAGAGAACATCATTGCTGCGGCGCAA GCGGGGGCCAGTGGCTATGTGGTGAAGCCATTTACCGCCGCGACGCTGGAGGAAAAACTC AACAAAATCTTTGAGAAACTGGGCATGTGA PF00072 Response_reg function nucleic acid binding function DNA binding function binding function signal transducer activity function two-component response regulator activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process cellular process process regulation of transcription, DNA-dependent process cell communication process two-component signal transduction system (phosphorelay) process signal transduction "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -2 ALOGPS logS -0.56 ALOGPS Water Solubility 5.00e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid ChemAxon Traditional IUPAC Name α-difluoromethylornithine ChemAxon Molecular Weight 182.1685 ChemAxon Monoisotopic Weight 182.086684048 ChemAxon SMILES NCCC[C@@](N)(C(F)F)C(O)=O ChemAxon Molecular Formula C6H12F2N2O2 ChemAxon InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 ChemAxon InChIKey InChIKey=VLCYCQAOQCDTCN-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 89.34 ChemAxon Refractivity 37.73 ChemAxon Polarizability 15.82 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.19 ChemAxon pKa (strongest basic) 10.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 41948 PubChem Compound 6992039 PubChem Substance 46506167 PDB DMO BE0000404 Ornithine decarboxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ornithine decarboxylase Amino acid transport and metabolism ODC1 2p25 None 4.88 51149.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8109 GenAtlas ODC1 GeneCards ODC1 GenBank Gene Database M16650 GenBank Protein Database 29893806 UniProtKB P11926 UniProt Accession DCOR_HUMAN EC 4.1.1.17 ODC >Ornithine decarboxylase MNNFGNEEFDCHFLDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALP RVTPFYAVKCNDSKAIVKTLAATGTGFDCASKTEIQLVQSLGVPPERIIYANPCKQVSQI KYAANNGVQMMTFDSEVELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLRTSRLL LERAKELNIDVVGVSFHVGSGCTDPETFVQAISDARCVFDMGAEVGFSMYLLDIGGGFPG SEDVKLKFEEITGVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKIVLKEQ TGSDDEDESSEQTFMYYVNDGVYGSFNCILYDHAHVKPLLQKRPKPDEKYYSSSIWGPTC DGLDRIVERCDLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPTIYYVMSGPAWQLMQQF QNPDFPPEVEEQDASTLPVSCAWESGMKRHRAACASASINV >1386 bp ATGAACAACTTTGGTAATGAAGAGTTTGACTGCCACTTCCTCGATGAAGGTTTTACTGCC AAGGACATTCTGGACCAGAAAATTAATGAAGTTTCTTCTTCTGATGATAAGGATGCCTTC TATGTGGCAGACCTGGGAGACATTCTAAAGAAACATCTGAGGTGGTTAAAAGCTCTCCCT CGTGTCACCCCCTTTTATGCAGTCAAATGTAATGATAGCAAAGCCATCGTGAAGACCCTT GCTGCTACCGGGACAGGATTTGACTGTGCTAGCAAGACTGAAATACAGTTGGTGCAGAGT CTGGGGGTGCCTCCAGAGAGGATTATCTATGCAAATCCTTGTAAACAAGTATCTCAAATT AAGTATGCTGCTAATAATGGAGTCCAGATGATGACTTTTGATAGTGAAGTTGAGTTGATG AAAGTTGCCAGAGCACATCCCAAAGCAAAGTTGGTTTTGCGGATTGCCACTGATGATTCC AAAGCAGTCTGTCGTCTCAGTGTGAAATTCGGTGCCACGCTCAGAACCAGCAGGCTCCTT TTGGAACGGGCGAAAGAGCTAAATATCGATGTTGTTGGTGTCAGCTTCCATGTAGGAAGC GGCTGTACCGATCCTGAGACCTTCGTGCAGGCAATCTCTGATGCCCGCTGTGTTTTTGAC ATGGGGGCTGAGGTTGGTTTCAGCATGTATCTGCTTGATATTGGCGGTGGCTTTCCTGGA TCTGAGGATGTGAAACTTAAATTTGAAGAGATCACCGGCGTAATCAACCCAGCGTTGGAC AAATACTTTCCGTCAGACTCTGGAGTGAGAATCATAGCTGAGCCCGGCAGATACTATGTT GCATCAGCTTTCACGCTTGCAGTTAATATCATTGCCAAGAAAATTGTATTAAAGGAACAG ACGGGCTCTGATGACGAAGATGAGTCGAGTGAGCAGACCTTTATGTATTATGTGAATGAT GGCGTCTATGGATCATTTAATTGCATACTCTATGACCACGCACATGTAAAGCCCCTTCTG CAAAAGAGACCTAAACCAGATGAGAAGTATTATTCATCCAGCATATGGGGACCAACATGT GATGGCCTCGATCGGATTGTTGAGCGCTGTGACCTGCCTGAAATGCATGTGGGTGATTGG ATGCTCTTTGAAAACATGGGCGCTTACACTGTTGCTGCTGCCTCTACGTTCAATGGCTTC CAGAGGCCGACGATCTACTATGTGATGTCAGGGCCTGCGTGGCAACTCATGCAGCAATTC CAGAACCCCGACTTCCCACCCGAAGTAGAGGAACAGGATGCCAGCACCCTGCCTGTGTCT TGTGCCTGGGAGAGTGGGATGAAACGCCACAGAGCAGCCTGTGCTTCGGCTAGTATTAAT GTGTAG PF02784 Orn_Arg_deC_N PF00278 Orn_DAP_Arg_deC function catalytic activity process metabolism process cellular metabolism process amino acid and derivative metabolism process amino acid derivative metabolism process biogenic amine metabolism process polyamine metabolism process polyamine biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -2.4 ALOGPS logS -0.38 ALOGPS Water Solubility 6.20e+01 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid ChemAxon Traditional IUPAC Name (4s)-5-fluoro-L-leucine ChemAxon Molecular Weight 149.1634 ChemAxon Monoisotopic Weight 149.085206838 ChemAxon SMILES C[C@H](CF)C[C@H](N)C(O)=O ChemAxon Molecular Formula C6H12FNO2 ChemAxon InChI InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=FHOARJRQRXAPOF-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 34.33 ChemAxon Polarizability 14.42 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.52 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15227560 PubChem Substance 46506320 ChemSpider 3674682 PDB LEF BE0004560 Polyubiquitin-B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Polyubiquitin-B UBB Human UniProtKB P0CG47 UniProt Accession UBB_HUMAN "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Selenoethers Carboxylic Acids Enolates Monoalkylamines Selenoxides carboxylic acid polyamine selenoether enolate primary aliphatic amine primary amine amine organoselenium compound selenoxide group organonitrogen compound Ge healthcare Mallinckrodt inc Pharmalucence inc Bracco diagnostics inc logP -2.9 ALOGPS logS -0.31 ALOGPS Water Solubility 1.05e+02 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2R)-2-amino-4-methaneseleninylbutanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-4-methaneseleninylbutanoic acid ChemAxon Molecular Weight 212.11 ChemAxon Monoisotopic Weight 212.990415051 ChemAxon SMILES C[Se](=O)CC[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H11NO3Se ChemAxon InChI InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 ChemAxon InChIKey InChIKey=KGXZPWNBFWCDRF-CQIZIWTCSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 44.74 ChemAxon Polarizability 15.94 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.6 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936538 PubChem Substance 46505728 PDB MSO "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Thioethers Carboxylic Acids Enolates Monoalkylamines Aldehydes Alcohols and Polyols carboxylic acid polyamine enolate thioether primary amine amine primary aliphatic amine alcohol organonitrogen compound aldehyde logP -3.2 ALOGPS logS -1.2 ALOGPS Water Solubility 1.45e+01 g/l ALOGPS logP -4.3 ChemAxon IUPAC Name (2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid ChemAxon Traditional IUPAC Name (2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid ChemAxon Molecular Weight 222.262 ChemAxon Monoisotopic Weight 222.067427636 ChemAxon SMILES N[C@H](CS[C@@H](O)C[C@@H](N)C(O)=O)C=O ChemAxon Molecular Formula C7H14N2O4S ChemAxon InChI InChI=1S/C7H14N2O4S/c8-4(2-10)3-14-6(11)1-5(9)7(12)13/h2,4-6,11H,1,3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1 ChemAxon InChIKey InChIKey=VEZJWQNXDLWTMV-KVQBGUIXSA-N ChemAxon Polar Surface Area (PSA) 126.64 ChemAxon Refractivity 51.45 ChemAxon Polarizability 21.6 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.06 ChemAxon pKa (strongest basic) 8.94 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936700 PubChem Substance 46505542 PDB HTI BE0001681 Aspartate-semialdehyde dehydrogenase Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate-semialdehyde dehydrogenase Amino acid transport and metabolism L-aspartate 4-semialdehyde + phosphate + NADP(+) = L-4-aspartyl phosphate + NADPH asd None 5.33 40539.0 Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) GenBank Gene Database L42023 GenBank Protein Database 1573644 UniProtKB P44801 UniProt Accession DHAS_HAEIN ASA dehydrogenase ASADH EC 1.2.1.11 >Aspartate-semialdehyde dehydrogenase MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFD IEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVI SEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQM GLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQ TKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIAS HNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAE PVRRILKQLVA >1116 bp TTATGCCACTAATTGTTTTAAAATACGGCGAACTGGCTCTGCCGCACCCCATAATAATTG GTCGCCCACGGTAAAAGCTGCCAAATATTCAGGCCCCATAGCCAATTTACGTAAACGCCC CACTGGCACGCTTAATGTACCTGTTACTTTCGCTGGCGTTAATTCACGCAATGTGATTTC TTTGTCGTTTGGAATCACTTTTACCCATTCATTATGTGATGCAATAATTTGTTCGATTTC TTCTAATGGTAAGTCTTTTTTCAGTTTGATGGTAAACGCTTGGCTATGGCAACGTAATGC ACCGATACGCACACATAAACCATCAACAGGAATTGGATTGTCGCTTAAACCTAAAATTTT ATTGGTTTCTGCATAACCTTTCCATTCTTCTTTAGTTTGCCCTGTTTCAGGAAGAAGTTT GTCAATCCAAGGGATTAAGCTACCACCTAATGCCGCGCCAAAGTTATCCGTTGGGAAATT ATCAGCACGCATTTTTGCAGTCACTTTACGTTCAATATCTAAAATAGATGAAGCAGGGTC TTTTAATTCACTCGAAACTGCTTGTTCTAATAAACCCATTTGTGAAAGTAATTCACGCAT ATTTTTTGCGCCAGCACCTGAAGCCGCTTGATAAGTTGCCACAGAAATCCATTCCACCAA ATCTTTTTCAAATAGACCGCCGATAGCCATTAACATTAAGCTTACGGTACAGTTACCGCC CACGAAAGTTTTAATGCCTTTTTTCAAACCTTCAGAAATCACGTGTTGGTTTACTGGATC AAGCACGATAATTGCATCATCTTTCATACGCAACGCAGAAGCGGCATCAACCCAATAACC ATCCCAACCTGTTGCTTTTAATTTTGGATAGACTTCATTGGTGTAATCGCCACCTTGGCA AGTCACGATAATGTCTAATTTTTTAAGTTCTTCAATATCGAATGCACTTTTCAGGTCGCC TGCATCCTTGCCACCAAAAACAGGTGCTTTTTGACCTGCTTGTGAAGTTGTAAAAAATAC GGGATTAAGATTTTCAAAATCATTTTCCTGCGACATACGATCCATTAATACGGAACCCAC CATTCCGCGCCAGCCGATAAAGCCTACATTTTTCAT PF01118 Semialdhyde_dh PF02774 Semialdhyde_dhC component cell component intracellular component cytoplasm function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor function oxidoreductase activity function cofactor binding function protein dimerization activity function coenzyme binding function NADP binding function binding function protein binding function catalytic activity function aspartate-semialdehyde dehydrogenase activity function NAD binding process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process amino acid biosynthesis process lysine metabolism process lysine biosynthesis process physiological process process lysine biosynthesis via diaminopimelate process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyols Primary Alcohols Polyamines Enolates Carboxylic Acids Monoalkylamines polyol enolate polyamine primary alcohol carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP -2.9 ALOGPS logS -0.16 ALOGPS Water Solubility 1.01e+02 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-2-amino-6-hydroxyhexanoic acid ChemAxon Traditional IUPAC Name 6-hydroxy-D-norleucine ChemAxon Molecular Weight 147.1723 ChemAxon Monoisotopic Weight 147.089543287 ChemAxon SMILES N[C@@H](CCCCO)C(O)=O ChemAxon Molecular Formula C6H13NO3 ChemAxon InChI InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=OLUWXTFAPJJWPL-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 36.15 ChemAxon Polarizability 15.55 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.46 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 97725 PubChem Substance 46506578 ChemSpider 203578 PDB DDO BE0001532 L-asparaginase Erwinia chrysanthemi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown L-asparaginase Amino acid transport and metabolism L-asparagine + H(2)O = L-aspartate + NH(3) ansB Cytoplasmic None 8.62 37576.0 Erwinia chrysanthemi GenBank Gene Database X14777 GenBank Protein Database 4185897 UniProtKB P06608 UniProt Accession ASPG_ERWCH EC 3.5.1.1 L-ASNase L-asparaginase precursor L-asparagine amidohydrolase >L-asparaginase precursor MERWFKSLFVLVLFFVFTASAADKLPNIVILATGGTIAGSAATGTQTTGYKAGALGVDTL INAVPEVKKLANVKGEQFSNMASENMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVE ESAYFLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGVMVVLNDR IGSARYITKTNASTLDTFKANEEGYLGVIIGNRIYYQNRIDKLHTTRSVFDVRGLTSLPK VDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAGSVSVRGIAGMRKAMEKGVVVIRSTRT GNGIVPPDEELPGLVSDSLNPAHARILLMLALTRTSDPKVIQEYFHTY >1047 bp ATGGAAAGATGGTTTAAATCTCTGTTTGTTCTGGTTTTATTTTTTGTTTTTACGGCGAGT GCGGCAGATAAACTGCCCAATATCGTTATCCTGGCGACCGGCGGTACAATTGCCGGCTCA GCGGCAACGGGTACCCAAACCACAGGTTACAAGGCTGGCGCGCTTGGCGTGGATACGCTA ATCAACGCTGTGCCTGAGGTGAAGAAACTGGCTAATGTGAAGGGGGAGCAGTTCTCCAAC ATGGCCAGCGAAAACATGACCGGTGATGTGGTGCTCAAGCTGAGCCAGCGTGTGAATGAA CTGCTGGCACGGGATGATGTGGATGGTGTGGTGATCACCCACGGGACCGACACGGTGGAA GAGTCGGCTTACTTTCTTCATCTGACGGTAAAAAGTGACAAGCCAGTGGTGTTTGTCGCA GCGATGCGTCCGGCAACGGCCATCAGTGCTGACGGCCCGATGAACCTGCTGGAAGCGGTA CGCGTGGCGGGTGACAAACAGTCTCGCGGTCGCGGCGTGATGGTGGTGCTTAATGATCGT ATCGGCTCTGCCCGCTACATCACCAAGACCAACGCCTCTACGCTGGATACGTTCAAGGCG AATGAAGAAGGCTACCTGGGCGTCATTATTGGTAACCGCATTTACTACCAAAACCGAATC GACAAGCTGCATACCACCCGGTCTGTGTTCGACGTGCGTGGCCTGACTTCGCTGCCGAAA GTCGACATTCTTTATGGCTATCAGGATGACCCGGAATATCTGTATGACGCGGCTATCCAG CATGGCGTAAAAGGTATCGTCTATGCCGGTATGGGCGCAGGTTCAGTGTCCGTTCGCGGT ATTGCCGGTATGCGCAAGGCGATGGAGAAAGGCGTTGTTGTGATCCGTTCTACCCGCACA GGCAATGGTATTGTGCCGCCGGATGAAGAGCTGCCAGGTCTGGTTTCTGACTCTCTTAAC CCGGCACATGCCCGCATTCTGTTGATGCTGGCATTGACTCGCACCAGTGATCCGAAAGTC ATTCAAGAGTATTTCCATACTTATTGA PF00710 Asparaginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function asparaginase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process asparagine metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyols Primary Alcohols Polyamines Enolates Carboxylic Acids Monoalkylamines polyol enolate polyamine primary alcohol carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP -2.9 ALOGPS logS -0.16 ALOGPS Water Solubility 1.01e+02 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-2-amino-6-hydroxyhexanoic acid ChemAxon Traditional IUPAC Name 6-hydroxy-D-norleucine ChemAxon Molecular Weight 147.1723 ChemAxon Monoisotopic Weight 147.089543287 ChemAxon SMILES N[C@@H](CCCCO)C(O)=O ChemAxon Molecular Formula C6H13NO3 ChemAxon InChI InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=OLUWXTFAPJJWPL-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 36.15 ChemAxon Polarizability 15.55 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.46 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 97725 PubChem Substance 46508093 PDB LDO BE0001532 L-asparaginase Erwinia chrysanthemi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown L-asparaginase Amino acid transport and metabolism L-asparagine + H(2)O = L-aspartate + NH(3) ansB Cytoplasmic None 8.62 37576.0 Erwinia chrysanthemi GenBank Gene Database X14777 GenBank Protein Database 4185897 UniProtKB P06608 UniProt Accession ASPG_ERWCH EC 3.5.1.1 L-ASNase L-asparaginase precursor L-asparagine amidohydrolase >L-asparaginase precursor MERWFKSLFVLVLFFVFTASAADKLPNIVILATGGTIAGSAATGTQTTGYKAGALGVDTL INAVPEVKKLANVKGEQFSNMASENMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVE ESAYFLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGVMVVLNDR IGSARYITKTNASTLDTFKANEEGYLGVIIGNRIYYQNRIDKLHTTRSVFDVRGLTSLPK VDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAGSVSVRGIAGMRKAMEKGVVVIRSTRT GNGIVPPDEELPGLVSDSLNPAHARILLMLALTRTSDPKVIQEYFHTY >1047 bp ATGGAAAGATGGTTTAAATCTCTGTTTGTTCTGGTTTTATTTTTTGTTTTTACGGCGAGT GCGGCAGATAAACTGCCCAATATCGTTATCCTGGCGACCGGCGGTACAATTGCCGGCTCA GCGGCAACGGGTACCCAAACCACAGGTTACAAGGCTGGCGCGCTTGGCGTGGATACGCTA ATCAACGCTGTGCCTGAGGTGAAGAAACTGGCTAATGTGAAGGGGGAGCAGTTCTCCAAC ATGGCCAGCGAAAACATGACCGGTGATGTGGTGCTCAAGCTGAGCCAGCGTGTGAATGAA CTGCTGGCACGGGATGATGTGGATGGTGTGGTGATCACCCACGGGACCGACACGGTGGAA GAGTCGGCTTACTTTCTTCATCTGACGGTAAAAAGTGACAAGCCAGTGGTGTTTGTCGCA GCGATGCGTCCGGCAACGGCCATCAGTGCTGACGGCCCGATGAACCTGCTGGAAGCGGTA CGCGTGGCGGGTGACAAACAGTCTCGCGGTCGCGGCGTGATGGTGGTGCTTAATGATCGT ATCGGCTCTGCCCGCTACATCACCAAGACCAACGCCTCTACGCTGGATACGTTCAAGGCG AATGAAGAAGGCTACCTGGGCGTCATTATTGGTAACCGCATTTACTACCAAAACCGAATC GACAAGCTGCATACCACCCGGTCTGTGTTCGACGTGCGTGGCCTGACTTCGCTGCCGAAA GTCGACATTCTTTATGGCTATCAGGATGACCCGGAATATCTGTATGACGCGGCTATCCAG CATGGCGTAAAAGGTATCGTCTATGCCGGTATGGGCGCAGGTTCAGTGTCCGTTCGCGGT ATTGCCGGTATGCGCAAGGCGATGGAGAAAGGCGTTGTTGTGATCCGTTCTACCCGCACA GGCAATGGTATTGTGCCGCCGGATGAAGAGCTGCCAGGTCTGGTTTCTGACTCTCTTAAC CCGGCACATGCCCGCATTCTGTTGATGCTGGCATTGACTCGCACCAGTGATCCGAAAGTC ATTCAAGAGTATTTCCATACTTATTGA PF00710 Asparaginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function asparaginase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process asparagine metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyols Primary Alcohols Polyamines Enolates Carboxylic Acids Monoalkylamines polyol enolate polyamine primary alcohol carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP -3.1 ALOGPS logS 0.3 ALOGPS Water Solubility 2.68e+02 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2S)-2-amino-5-hydroxypentanoic acid ChemAxon Traditional IUPAC Name 5-hydroxy norvaline ChemAxon Molecular Weight 133.1457 ChemAxon Monoisotopic Weight 133.073893223 ChemAxon SMILES N[C@@H](CCCO)C(O)=O ChemAxon Molecular Formula C5H11NO3 ChemAxon InChI InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=CZWARROQQFCFJB-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 31.55 ChemAxon Polarizability 13.48 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.36 ChemAxon pKa (strongest basic) 9.22 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287587 PubChem Substance 46505812 PDB DHN "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Polyols Polyamines Carboxylic Acids Enolates Dialkylamines Ethers Monoalkylamines pyridine phosphoric acid ester organic phosphate polyol secondary amine ether secondary aliphatic amine enolate carboxylic acid polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -2 ALOGPS logS -3 ALOGPS Water Solubility 4.36e-01 g/l ALOGPS logP -8.1 ChemAxon IUPAC Name (2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid ChemAxon Traditional IUPAC Name (2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid ChemAxon Molecular Weight 391.3135 ChemAxon Monoisotopic Weight 391.114451207 ChemAxon SMILES NCCO\C=C\[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C14H22N3O8P ChemAxon InChI InChI=1S/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m1/s1 ChemAxon InChIKey InChIKey=ZYLUFTNLRAGXLR-FXMSTWTQSA-N ChemAxon Polar Surface Area (PSA) 184.46 ChemAxon Refractivity 91.08 ChemAxon Polarizability 36.62 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.08 ChemAxon pKa (strongest basic) 9.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936632 PubChem Substance 46504501 PDB PPG "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Monoalkylamines carboxamide group secondary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS -0.45 ALOGPS Water Solubility 5.65e+01 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name (2S)-2-amino-4-(methylcarbamoyl)butanoic acid ChemAxon Traditional IUPAC Name N5-methylglutamine ChemAxon Molecular Weight 160.1711 ChemAxon Monoisotopic Weight 160.08479226 ChemAxon SMILES CNC(=O)CC[C@H](N)C(O)=O ChemAxon Molecular Formula C6H12N2O3 ChemAxon InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 ChemAxon InChIKey InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 92.42 ChemAxon Refractivity 38.01 ChemAxon Polarizability 15.86 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.26 ChemAxon pKa (strongest basic) 9.31 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 17592 PubChem Compound 439925 PubChem Substance 46505841 PDB MEQ BE0002514 Release factor glutamine methyltransferase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown Release factor glutamine methyltransferase Involved in protein methyltransferase activity TM_0488 Cytoplasmic None 5.19 31610.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9WYV8 UniProt Accession PRMC_THEMA >HemK protein MDTRKNVSGAERKIWSLIRDCSGKLEGVTETSVLEVLLIVSRVLGIRKEDLFLKDLGVSP TEEKRILELVEKRASGYPLHYILGEKEFMGLSFLVEEGVFVPRPETEELVELALELIRKY GIKTVADIGTGSGAIGVSVAKFSDAIVFATDVSSKAVEIARKNAERHGVSDRFFVRKGEF LEPFKEKFASIEMILSNPPYVKSSAHLPKDVLFEPPEALFGGEDGLDFYREFFGRYDTSG KIVLMEIGEDQVEELKKIVSDTVFLKDSAGKYRFLLLNRRSS >849 bp ATGGACACCAGAAAGAATGTCTCCGGAGCTGAGAGAAAAATTTGGAGTCTGATAAGAGAC TGCTCTGGAAAACTCGAGGGAGTGACCGAAACTTCTGTTCTTGAGGTGTTACTCATCGTT TCCCGGGTGCTTGGGATCCGCAAGGAAGATCTCTTTTTGAAAGACCTGGGAGTTTCTCCA ACTGAGGAAAAAAGGATTCTGGAACTCGTGGAGAAAAGAGCAAGTGGATATCCCCTGCAC TATATCCTCGGTGAGAAAGAGTTCATGGGCCTTTCTTTCCTCGTGGAAGAAGGCGTTTTT GTTCCAAGGCCGGAGACGGAGGAACTGGTCGAACTCGCCCTCGAGCTGATAAGAAAGTAC GGAATAAAGACAGTCGCAGACATAGGAACAGGAAGCGGAGCCATTGGAGTGAGCGTTGCG AAGTTCTCCGATGCGATCGTTTTCGCGACGGACGTTTCTTCCAAAGCCGTTGAAATCGCC AGAAAAAACGCGGAAAGACACGGTGTTTCCGACAGATTCTTTGTGAGAAAAGGTGAGTTT CTTGAACCGTTCAAAGAAAAATTCGCATCGATCGAGATGATCCTTTCGAATCCTCCATAC GTGAAATCGAGTGCTCATCTGCCAAAAGATGTTCTTTTCGAGCCTCCAGAGGCACTTTTT GGAGGAGAGGACGGTCTTGACTTTTACAGAGAATTTTTCGGCAGGTACGATACGAGCGGA AAGATTGTGCTGATGGAGATAGGAGAAGACCAGGTGGAGGAGTTGAAAAAGATCGTTTCC GACACTGTTTTCCTGAAGGATTCCGCCGGAAAGTACCGTTTTCTCCTTCTCAACCGGCGT TCCTCTTGA PF06325 PrmA component cell component intracellular component cytoplasm function protein methyltransferase activity function catalytic activity function nucleic acid binding function DNA binding function transferase activity function transferase activity, transferring one-carbon groups function binding function methyltransferase activity function N-methyltransferase activity process protein amino acid alkylation process metabolism process protein amino acid methylation process cellular metabolism process macromolecule metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process biopolymer metabolism process biopolymer modification process DNA metabolism process protein modification process DNA modification process DNA alkylation process DNA methylation process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Sulfones Sulfoxides Polyamines Carboxylic Acids Enolates Monoalkylamines sulfone sulfonyl sulfoxide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.2 ALOGPS logS -0.62 ALOGPS Water Solubility 4.39e+01 g/l ALOGPS logP -4.5 ChemAxon IUPAC Name (2R)-2-amino-4-methanesulfonylbutanoic acid ChemAxon Traditional IUPAC Name S-dioxymethionine ChemAxon Molecular Weight 181.21 ChemAxon Monoisotopic Weight 181.040878535 ChemAxon SMILES CS(=O)(=O)CC[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H11NO4S ChemAxon InChI InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 ChemAxon InChIKey InChIKey=UCUNFLYVYCGDHP-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 97.46 ChemAxon Refractivity 39.1 ChemAxon Polarizability 16.75 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.55 ChemAxon pKa (strongest basic) 8.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6997234 PubChem Substance 46507503 PDB OMT BE0001988 Catalase Proteus mirabilis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Catalase Inorganic ion transport and metabolism Decomposes hydrogen peroxide into water and oxygen; serves to protect cells from the toxic effects of hydrogen peroxide katA Cytoplasm None 6.56 55615.0 Proteus mirabilis UniProtKB P42321 UniProt Accession CATA_PROMI EC 1.11.1.6 >Catalase MEKKKLTTAAGAPVVDNNNVITAGPRGPMLLQDVWFLEKLAHFDREVIPERRMHAKGSGA FGTFTVTHDITKYTRAKIFSEVGKKTEMFARFSTVAGERGAADAERDIRGFALKFYTEEG NWDMVGNNTPVFYLRDPLKFPDLNHIVKRDPRTNMRNMAYKWDFFSHLPESLHQLTIDMS DRGLPLSYRFVHGFGSHTYSFINKDNERFWVKFHFRCQQGIKNLMDDEAEALVGKDRESS QRDLFEAIERGDYPRWKLQIQIMPEKEASTVPYNPFDLTKVWPHADYPLMDVGYFELNRN PDNYFSDVEQAAFSPANIVPGISFSPDKMLQGRLFSYGDAHRYRLGVNHHQIPVNAPKCP FHNYHRDGAMRVDGNSGNGITYEPNSGGVFQEQPDFKEPPLSIEGAADHWNHREDEDYFS QPRALYELLSDDEHQRMFARIAGELSQASKETQQRQIDLFTKVHPEYGAGVEKAIKVLEG KDAK PF00199 Catalase function antioxidant activity function peroxidase activity function catalase activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process oxygen and reactive oxygen species metabolism process response to oxidative stress process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines tertiary amine carboxylic acid polyamine enolate primary amine amine primary aliphatic amine organonitrogen compound logP -1.6 ALOGPS logS -0.01 ALOGPS Water Solubility 1.70e+02 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2R)-2-amino-6-(dimethylamino)hexanoic acid ChemAxon Traditional IUPAC Name N-dimethyl-lysine ChemAxon Molecular Weight 174.2407 ChemAxon Monoisotopic Weight 174.13682783 ChemAxon SMILES CN(C)CCCC[C@@H](N)C(O)=O ChemAxon Molecular Formula C8H18N2O2 ChemAxon InChI InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m1/s1 ChemAxon InChIKey InChIKey=XXEWFEBMSGLYBY-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 66.56 ChemAxon Refractivity 47.88 ChemAxon Polarizability 19.87 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.84 ChemAxon pKa (strongest basic) 9.98 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936653 PubChem Substance 46508331 PDB MLY "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Thiazoles Polyamines Carboxylic Acids Enolates azole thiazole carboxylic acid enolate polyamine amine organonitrogen compound logP -0.01 ALOGPS logS -3.9 ALOGPS Water Solubility 3.94e-02 g/l ALOGPS logP -0.25 ChemAxon IUPAC Name 4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate ChemAxon Traditional IUPAC Name 4-[(2S)-2-aminio-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate ChemAxon Molecular Weight 244.311 ChemAxon Monoisotopic Weight 244.088163078 ChemAxon SMILES [H][C@]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O ChemAxon Molecular Formula C10H16N2O3S ChemAxon InChI InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1 ChemAxon InChIKey InChIKey=FHWOAQCPEFTDOQ-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 100.89 ChemAxon Refractivity 83.64 ChemAxon Polarizability 24.44 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.29 ChemAxon pKa (strongest basic) 8.96 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289517 PubChem Substance 46508906 ChemSpider 4451469 BindingDB 50126761 PDB U1K BE0000829 Glutamate receptor 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity process cellular physiological process process transport process ion transport process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Thioethers Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides thioether enolate carboxylic acid polyamine organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -2 ALOGPS logS -0.93 ALOGPS Water Solubility 2.16e+01 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2S)-2-amino-4-[(difluoromethyl)sulfanyl]butanoic acid ChemAxon Traditional IUPAC Name difluoromethionine ChemAxon Molecular Weight 185.192 ChemAxon Monoisotopic Weight 185.032205637 ChemAxon SMILES N[C@@H](CCSC(F)F)C(O)=O ChemAxon Molecular Formula C5H9F2NO2S ChemAxon InChI InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1 ChemAxon InChIKey InChIKey=YHBNXKYHZMAFED-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 37.76 ChemAxon Polarizability 15.77 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.95 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447827 PubChem Substance 46506881 PDB 2FM BE0001537 Methionine--tRNA ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine--tRNA ligase Translation, ribosomal structure and biogenesis Is required not only for elongation of protein synthesis but also for the initiation of all mRNA translation through initiator tRNA(fMet) aminoacylation metG Cytoplasm None 5.65 76255.0 Escherichia coli (strain K12) GenBank Gene Database K02671 GenBank Protein Database 146829 UniProtKB P00959 UniProt Accession SYM_ECOLI EC 6.1.1.10 Methionine--tRNA ligase MetRS >Methionyl-tRNA synthetase MTQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIM LKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFI KNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSG ATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFG FEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVY FHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYY TAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYK TFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSM GINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQV EALVEASKEEVKAAAAPVTGPLADDPIQETITFDDFAKVDLRVALIENAEFVEGSDKLLR LTLDLGGEKRNVFSGIRSAYPDPQALIGRHTIMVANLAPRKMRFGISEGMVMAAGPGGKD IFLLSPDAGAKPGHQVK >2034 bp ATGACTCAAGTCGCGAAGAAAATTCTGGTGACGTGCGCACTGCCGTACGCTAACGGCTCA ATCCACCTCGGCCATATGCTGGAGCACATCCAGGCTGATGTCTGGGTCCGTTACCAGCGA ATGCGCGGCCACGAGGTCAACTTCATCTGCGCCGACGATGCCCACGGTACACCGATCATG CTGAAAGCTCAGCAGCTTGGTATCACCCCGGAGCAGATGATTGGCGAAATGAGTCAGGAG CATCAGACTGATTTCGCAGGCTTTAACATCAGCTATGACAACTATCACTCGACGCACAGC GAAGAGAACCGCCAGTTGTCAGAACTTATCTACTCTCGCCTGAAAGAAAACGGTTTTATT AAAAACCGCACCATCTCTCAGCTGTACGATCCGGAAAAAGGGATGTTCCTGCCGGACCGT TTTGTGAAAGGCACCTGCCCGAAATGTAAATCCCCGGATCAATACGGCGATAACTGCGAA GTCTGCGGCGCGACCTACAGCCCGACTGAACTGATCGAGCCGAAATCGGTGGTTTCTGGC GCTACGCCGGTAATGCGTGATTCTGAACACTTCTTCTTTGATCTGCCCTCTTTCAGCGAA ATGTTGCAGGCATGGACCCGCAGCGGTGCGTTGCAGGAGCAGGTGGCAAATAAAATGCAG GAGTGGTTTGAATCTGGCCTGCAACAGTGGGATATCTCCCGCGACGCCCCTTACTTCGGT TTTGAAATTCCGAACGCGCCGGGCAAATATTTCTACGTCTGGCTGGACGCACCGATTGGC TACATGGGTTCTTTCAAGAATCTGTGCGACAAGCGCGGCGACAGCGTAAGCTTCGATGAA TACTGGAAGAAAGACTCCACCGCCGAGCTGTACCACTTCATCGGTAAAGATATTGTTTAC TTCCACAGCCTGTTCTGGCCTGCCATGCTGGAAGGCAGCAACTTCCGCAAGCCGTCCAAC CTGTTTGTTCATGGCTATGTGACGGTGAACGGCGCAAAGATGTCCAAGTCTCGCGGCACC TTTATTAAAGCCAGCACCTGGCTGAATCATTTTGACGCAGACAGCCTGCGTTACTACTAC ACTGCGAAACTCTCTTCGCGCATTGATGATATCGATCTCAACCTGGAAGATTTCGTTCAG CGTGTGAATGCCGATATCGTTAACAAAGTGGTTAACCTGGCCTCCCGTAATGCGGGCTTT ATCAACAAGCGTTTTGACGGCGTGCTGGCAAGCGAACTGGCTGACCCGCAGTTGTACAAA ACCTTCACTGATGCCGCTGAAGTGATTGGTGAAGCGTGGGAAAGCCGTGAATTTGGTAAA GCCGTGCGCGAAATCATGGCGCTGGCTGATCTGGCTAACCGCTATGTCGATGAACAGGCT CCGTGGGTGGTGGCGAAACAGGAAGGCCGCGATGCCGACCTGCAGGCAATTTGCTCAATG GGCATCAACCTGTTCCGCGTGCTGATGACTTACCTGAAGCCGGTACTGCCGAAACTGACC GAGCGTGCAGAAGCATTCCTCAATACGGAACTGACCTGGGATGGTATCCAGCAACCGCTG CTGGGCCACAAAGTGAATCCGTTCAAGGCGCTGTATAACCGCATCGATATGAGGCAGGTT GAAGCACTGGTGGAAGCCTCTAAAGAAGAAGTAAAAGCCGCTGCCGCGCCGGTAACTGGC CCGCTGGCAGATGATCCGATTCAGGAAACCATCACCTTTGACGACTTCGCTAAAGTTGAC CTGCGCGTGGCGCTGATTGAAAACGCAGAGTTTGTTGAAGGTTCTGACAAACTGCTGCGC CTGACGCTGGATCTCGGCGGTGAAAAACGCAATGTCTTCTCCGGTATTCGTTCTGCTTAC CCGGATCCGCAGGCACTGATTGGTCGTCACACCATTATGGTGGCTAACCTGGCACCACGT AAAATGCGCTTCGGTATCTCTGAAGGCATGGTGATGGCTGCCGGTCCTGGCGGGAAAGAT ATTTTCCTGCTAAGCCCGGATGCCGGTGCTAAACCGGGTCATCAGGTGAAATAA PF01588 tRNA_bind PF09334 tRNA-synt_1g component cell component intracellular component cytoplasm function RNA binding function tRNA binding function methionine-tRNA ligase activity function nucleotide binding function purine nucleotide binding function ligase activity function adenyl nucleotide binding function ligase activity, forming phosphoric ester bonds function RNA ligase activity function tRNA ligase activity function binding function ATP binding function catalytic activity function nucleic acid binding process tRNA aminoacylation for protein translation process cellular metabolism process macromolecule biosynthesis process macromolecule metabolism process protein biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process methionyl-tRNA aminoacylation process RNA metabolism process physiological process process tRNA metabolism process tRNA aminoacylation process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Thiophenes Polyamines Carboxylic Acids Enolates Monoalkylamines thiophene enolate polyamine carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP -1.8 ALOGPS logS -2 ALOGPS Water Solubility 1.61e+00 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name (2S)-2-amino-3-(thiophen-2-yl)propanoic acid ChemAxon Traditional IUPAC Name β(2-thienyl)alanine ChemAxon Molecular Weight 171.217 ChemAxon Monoisotopic Weight 171.035399227 ChemAxon SMILES N[C@@H](CC1=CC=CS1)C(O)=O ChemAxon Molecular Formula C7H9NO2S ChemAxon InChI InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1 ChemAxon InChIKey InChIKey=WTOFYLAWDLQMBZ-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 42.12 ChemAxon Polarizability 16.86 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.6 ChemAxon pKa (strongest basic) 9.27 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 146719 PubChem Substance 46504951 PDB TIH BE0000753 Phenylalanine-4-hydroxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phenylalanine-4-hydroxylase Amino acid transport and metabolism PAH 12q22-q24.2 None 6.57 51863.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8582 GenAtlas PAH GeneCards PAH GenBank Gene Database K03020 GenBank Protein Database 189937 UniProtKB P00439 UniProt Accession PH4H_HUMAN EC 1.14.16.1 PAH Phe-4- monooxygenase >Phenylalanine-4-hydroxylase MSTAVLENPGLGRKLSDFGQETSYIEDNCNQNGAISLIFSLKEEVGALAKVLRLFEENDV NLTHIESRPSRLKKDEYEFFTHLDKRSLPALTNIIKILRHDIGATVHELSRDKKKDTVPW FPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYM EEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKYCGFHEDNIPQLEDVSQFLQTCTGF RLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFA QFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSE KPKLLPLELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDPYTQR IEVLDNTQQLKILADSINSEIGILCSALQKIK >1359 bp ATGTCCACTGCGGTCCTGGAAAACCCAGGCTTGGGCAGGAAACTCTCTGACTTTGGACAG GAAACAAGCTATATTGAAGACAACTGCAATCAAAATGGTGCCATATCACTGATCTTCTCA CTCAAAGAAGAAGTTGGTGCATTGGCCAAAGTATTGCGCTTATTTGAGGAGAATGATGTA AACCTGACCCACATTGAATCTAGACCTTCTCGTTTAAAGAAAGATGAGTATGAATTTTTC ACCCATTTGGATAAACGTAGCCTGCCTGCTCTGACAAACATCATCAAGATCTTGAGGCAT GACATTGGTGCCACTGTCCATGAGCTTTCACGAGATAAGAAGAAAGACACAGTGCCCTGG TTCCCAAGAACCATTCAAGAGCTGGACAGATTTGCCAATCAGATTCTCAGCTATGGAGCG GAACTGGATGCTGACCACCCTGGTTTTAAAGATCCTGTGTACCGTGCAAGACGGAAGCAG TTTGCTGACATTGCCTACAACTACCGCCATGGGCAGCCCATCCCTCGAGTGGAATACATG GAGGAAGAAAAGAAAACATGGGGCACAGTGTTCAAGACTCTGAAGTCCTTGTATAAAACC CATGCTTGCTATGAGTACAATCACATTTTTCCACTTCTTGAAAAGTACTGTGGCTTCCAT GAAGATAACATTCCCCAGCTGGAAGACGTTTCTCAATTCCTGCAGACTTGCACTGGTTTC CGCCTCCGACCTGTGGCTGGCCTGCTTTCCTCTCGGGATTTCTTGGGTGGCCTGGCCTTC CGAGTCTTCCACTGCACACAGTACATCAGACATGGATCCAAGCCCATGTATACCCCCGAA CCTGACATCTGCCATGAGCTGTTGGGACATGTGCCCTTGTTTTCAGATCGCAGCTTTGCC CAGTTTTCCCAGGAAATTGGCCTTGCCTCTCTGGGTGCACCTGATGAATACATTGAAAAG CTCGCCACAATTTACTGGTTTACTGTGGAGTTTGGGCTCTGCAAACAAGGAGACTCCATA AAGGCATATGGTGCTGGGCTCCTGTCATCCTTTGGTGAATTACAGTACTGCTTATCAGAG AAGCCAAAGCTTCTCCCCCTGGAGCTGGAGAAGACAGCCATCCAAAATTACACTGTCACG GAGTTCCAGCCCCTGTATTACGTGGCAGAGAGTTTTAATGATGCCAAGGAGAAAGTAAGG AACTTTGCTGCCACAATACCTCGGCCCTTCTCAGTTCGCTACGACCCATACACCCAAAGG ATTGAGGTCTTGGACAATACCCAGCAGCTTAAGATTTTGGCTGATTCCATTAACAGTGAA ATTGGAATCCTTTGCAGTGCCCTCCAGAAAATAAAGTAA PF01842 ACT PF00351 Biopterin_H function monooxygenase activity function catalytic activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced pteridine as one donor, and incorporation of one atom of oxygen function amine binding function amino acid binding function phenylalanine 4-monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function binding function iron ion binding process metabolism process cellular metabolism process amino acid metabolism process aromatic amino acid family metabolism process amino acid and derivative metabolism process L-phenylalanine metabolism process L-phenylalanine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Triazoles Enamines Enolates Carboxylic Acids Polyamines Aldehydes 1,2,3-triazole azole polyamine enolate carboxylic acid enamine amine aldehyde organonitrogen compound logP -1 ALOGPS logS -2.1 ALOGPS Water Solubility 2.14e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl ChemAxon Traditional IUPAC Name tazobactam intermediate ChemAxon Molecular Weight 301.299 ChemAxon Monoisotopic Weight 301.060665236 ChemAxon SMILES O=C\C=C\N[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)[S](=O)=O ChemAxon Molecular Formula C10H13N4O5S ChemAxon InChI InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1 ChemAxon InChIKey InChIKey=JUNWSLGCXPTCAU-QZWDGIGVSA-N ChemAxon Polar Surface Area (PSA) 131.25 ChemAxon Refractivity 78.63 ChemAxon Polarizability 26.89 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.3 ChemAxon pKa (strongest basic) 1.65 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936678 PubChem Substance 46508340 PDB TBE BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Triazoles Enamines Enolates Carboxylic Acids Polyamines Aldehydes 1,2,3-triazole azole polyamine enolate carboxylic acid enamine amine aldehyde organonitrogen compound logP -1 ALOGPS logS -2.1 ALOGPS Water Solubility 2.14e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl ChemAxon Traditional IUPAC Name tazobactam intermediate ChemAxon Molecular Weight 301.299 ChemAxon Monoisotopic Weight 301.060665236 ChemAxon SMILES O=C\C=C\N[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)[S](=O)=O ChemAxon Molecular Formula C10H13N4O5S ChemAxon InChI InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1 ChemAxon InChIKey InChIKey=JUNWSLGCXPTCAU-QZWDGIGVSA-N ChemAxon Polar Surface Area (PSA) 131.25 ChemAxon Refractivity 78.63 ChemAxon Polarizability 26.89 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.3 ChemAxon pKa (strongest basic) 1.65 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936678 PubChem Substance 46508933 PDB TBI BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Unsaturated Fatty Acids Boronic Acids Polyols Polyamines Carboxylic Acids Enolates Organoboron Compounds Monoalkylamines boronic acid boronic acid derivative polyol carboxylic acid polyamine enolate amine primary amine organic metalloid moeity primary aliphatic amine organonitrogen compound organoboron compound logP -2.9 ALOGPS logS -2.2 ALOGPS Water Solubility 1.17e+00 g/l ALOGPS logP -5 ChemAxon IUPAC Name [(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide ChemAxon Traditional IUPAC Name [(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide ChemAxon Molecular Weight 189.982 ChemAxon Monoisotopic Weight 190.088677997 ChemAxon SMILES N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O ChemAxon Molecular Formula C6H13BNO5 ChemAxon InChI InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1 ChemAxon InChIKey InChIKey=CCCYGXMAMSUXAV-FYTLMZHYSA-N ChemAxon Polar Surface Area (PSA) 124.01 ChemAxon Refractivity 41.47 ChemAxon Polarizability 19 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.84 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 657085 PubChem Substance 46507630 PDB 2BH BE0000286 Arginase-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Organic Sulfites Sulfonyls Sulfonic Acids and Derivatives Polyamines Enolates Carboxylic Acids Monoalkylamines benzene organic sulfite sulfonic acid derivative sulfonyl carboxylic acid enolate polyamine primary aliphatic amine primary amine amine organonitrogen compound logP -1.4 ALOGPS logS -2 ALOGPS Water Solubility 2.30e+00 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2S)-2-amino-3-[(phenylmethane)sulfonyloxy]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(phenylmethanesulfonyloxy)propanoic acid ChemAxon Molecular Weight 259.279 ChemAxon Monoisotopic Weight 259.051443221 ChemAxon SMILES N[C@@H](COS(=O)(=O)CC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C10H13NO5S ChemAxon InChI InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 ChemAxon InChIKey InChIKey=GCZVEKLTOLTWLM-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 106.69 ChemAxon Refractivity 59.53 ChemAxon Polarizability 24.47 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.53 ChemAxon pKa (strongest basic) 8.57 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754162 PubChem Substance 46506745 ChemSpider 2600330 PDB SEB BE0001279 Subtilisin Savinase Bacillus lentus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin Savinase Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides Secreted protein None 9.63 26699.0 Bacillus lentus UniProtKB P29600 UniProt Accession SUBS_BACLE Alkaline protease EC 3.4.21.62 >Subtilisin Savinase AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGN GHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVA NLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNR ASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQI RNHLKNTATSLGSTNLYGSGLVNAEAATR PF00082 Peptidase_S8 function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function subtilase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0004529 Trypsin-2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-2 PRSS2 Human UniProtKB P07478 UniProt Accession TRY2_HUMAN BE0001299 Carboxymethylenebutenolidase Pseudomonas sp. (strain B13) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Carboxymethylenebutenolidase Secondary metabolites biosynthesis, transport and catabolism Ring cleavage of cyclic ester dienelactone to produce maleylacetate clcD Cytoplasmic None 6.88 25555.0 Pseudomonas sp. (strain B13) GenBank Gene Database M15201 GenBank Protein Database 151137 UniProtKB P0A115 UniProt Accession CLCD_PSESB Dienelactone hydrolase DLH EC 3.1.1.45 >Carboxymethylenebutenolidase MLTEGISIQSYDGHTFGALVGSPAKAPAPVIVIAQEIFGVNAFMRETVSWLVDQGYAAVC PDLYARQAPGTALDPQDERQREQAYKLWQAFDMEAGVGDLEAAIRYARHQPYSNGKVGLV GYCLGGALAFLVAAKGYVDRAVGYYGVGLEKQLKKVPEVKHPALFHMGGQDHFVPAPSRQ LITEGFGANPLLQVHWYEEAGHSFARTSSSGYVASAAALANERRLDFLAPLQSKKP >711 bp ATGTTGACTGAAGGGATATCGATTCAATCGTATGACGGGCATACATTCGGCGCGCTCGTG GGCTCGCCGGCCAAAGCGCCCGCTCCCGTGATTGTGATCGCTCAAGAAATATTTGGTGTG AACGCGTTCATGCGAGAAACGGTGTCATGGCTGGTCGACCAGGGGTATGCGGCAGTTTGC CCTGATCTGTACGCGCGCCAGGCGCCAGGTACAGCACTCGATCCGCAGGATGAGCGCCAG AGAGAGCAAGCCTACAAGCTCTGGCAGGCCTTCGACATGGAGGCCGGCGTGGGCGATCTG GAGGCTGCTATCCGCTATGCGCGACACCAACCCTACAGCAACGGCAAGGTGGGATTGGTG GGGTATTGCCTGGGCGGTGCGCTTGCCTTTCTAGTGGCCGCCAAAGGATACGTGGATCGC GCCGTAGGCTACTACGGTGTTGGACTGGAGAAGCAGCTCAAGAAGGTCCCGGAAGTCAAG CATCCGGCGTTGTTTCACATGGGCGGCCAAGACCACTTCGTGCCCGCGCCAAGCCGCCAG CTGATTACTGAAGGCTTCGGTGCCAATCCATTGCTGCAAGTGCACTGGTACGAAGAGGCC GGACACTCGTTCGCCAGGACGAGCAGTTCGGGCTATGTGGCGAGTGCCGCGGCGTTGGCC AACGAACGTAGACTGGATTTCCTGGCGCCCTTGCAGAGCAAGAAGCCATGA PF01738 DLH function catalytic activity function hydrolase activity BE0001331 Capsid scaffolding protein HHV-5 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Capsid scaffolding protein Cell wall/membrane/envelope biogenesis The capsid assembly protein is a component of the capsid core involved in processing and packaging of progeny DNA. Assemblin is a protease which can proteolytically cleave itself and the capsid assembly protein at the C-terminus UL80 Cytoplasmic None 6.79 73852.0 HHV-5 GenBank Gene Database X17403 GenBank Protein Database 1780857 UniProtKB P16753 UniProt Accession SCAF_HCMVA C- terminal peptide] Capsid assembly protein Capsid protein P40 [Contains: Assemblin EC 3.4.21.97 Gene UL80 protein Gene UL80.5 protein Protease >Capsid protein P40 [Contains: Assemblin MTMDEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQGQGQPSLSVALPLN INHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKV VEFLSGSYAGLSLSSRRCDDVEAATSLSGSETTPFKHVALCSVGRRRGTLAVYGRDPEWV TQRFPDLTAADRDGLRAQWQRCGSTAVDASGDPFRSDSYGLLGNSVDALYIRERLPKLRY DKQLVGVTERESYVKASVSPEAACDIKAASAERSGDSRSQAATPAAGARVPSSSPSPPVE PPSPVQPPALPASPSVLPAESPPSLSPSEPAEAASMSHPLSAAVPAATAPPGATVAGASP AVSSLAWPHDGVYLPKDAFFSLLGASRSAVPVMYPGAVAAPPSASPAPLPLPSYPASYGA PVVGYDQLAARHFADYVDPHYPGWGRRYEPAPSLHPSYPVPPPPSPAYYRRRDSPGGMDE PPSGWERYDGGHRGQSQKQHRHGGSGGHNKRRKETAAASSSSSDEDLSFPGEAEHGRARK RLKSHVNSDGGSGGHAGSNQQQQQRYDELRDAIHELKRDLFAARQSSTLLSAALPSAASS SPTTTTVCTPTGELTSGGGETPTALLSGGAKVAERAQAGVVNASCRLATASGSEAATAGP STAGSSSCPASVVLAAAAAQAAAASQSPPKDMVDLNRRIFVAALNKLE >2127 bp ATGACGATGGACGAGCAGCAGTCGCAGGCTGTGGCGCCGGTCTACGTGGGCGGCTTTCTC GCCCGCTACGACCAGTCTCCGGACGAGGCCGAATTGCTGTTGCCGCGGGACGTAGTGGAG CACTGGTTGCACGCGCAGGGCCAGGGACAGCCTTCGTTGTCGGTCGCGCTCCCGCTCAAC ATCAACCACGACGACACGGCCGTTGTAGGACACGTTGCGGCGATGCAGAGCGTCCGCGAC GGTCTTTTTTGCCTGGGCTGCGTCACTTCGCCCAGGTTTCTGGAGATTGTACGCCGCGCT TCGGAAAAGTCCGAGCTGGTTTCGCGCGGGCCCGTCAGTCCGCTGCAGCCAGACAAGGTG GTGGAGTTTCTCAGCGGCAGCTACGCCGGCCTCTCGCTCTCCAGCCGGCGCTGCGACGAC GTGGAGGCCGCGACGTCGCTTTCGGGCTCGGAAACCACGCCGTTCAAACACGTGGCTTTG TGCAGCGTGGGTCGGCGTCGCGGTACGTTGGCCGTGTACGGGCGCGATCCCGAGTGGGTC ACACAGCGGTTTCCAGACCTCACGGCGGCCGACCGTGACGGGCTACGTGCACAGTGGCAG CGCTGCGGCAGCACTGCTGTCGACGCGTCGGGCGATCCCTTTCGCTCAGACAGCTACGGC CTGTTGGGCAACAGCGTGGACGCGCTCTACATCCGTGAGCGACTGCCCAAGCTGCGCTAC GACAAGCAACTAGTCGGCGTGACGGAGCGCGAGTCATACGTCAAGGCGAGCGTTTCGCCT GAGGCGGCGTGCGATATTAAAGCGGCGTCCGCCGAGCGTTCGGGCGACAGCCGCAGTCAG GCCGCCACGCCGGCGGCTGGGGCGCGCGTTCCCTCTTCGTCCCCGTCGCCTCCAGTCGAA CCGCCATCTCCTGTACAGCCGCCTGCGCTTCCAGCGTCGCCGTCCGTTCTTCCCGCGGAA TCACCGCCGTCGCTTTCTCCCTCGGAGCCGGCAGAGGCGGCGTCCATGTCGCACCCTCTG AGTGCTGCGGTTCCCGCCGCTACGGCTCCTCCAGGTGCTACCGTGGCAGGTGCGTCGCCG GCTGTGTCGTCTCTAGCGTGGCCTCACGACGGAGTTTATTTACCCAAAGACGCTTTTTTC TCGCTACTTGGGGCCAGTCGCTCGGCAGTGCCCGTCATGTATCCCGGCGCCGTAGCGGCC CCTCCTTCTGCTTCGCCAGCACCGCTGCCTTTGCCGTCTTATCCCGCGTCCTACGGCGCC CCCGTCGTGGGTTACGACCAGTTGGCGGCACGTCACTTTGCGGACTACGTGGATCCCCAT TATCCCGGGTGGGGTCGGCGTTACGAGCCCGCGCCGTCTTTGCATCCGTCTTATCCCGTG CCGCCGCCACCATCACCGGCCTATTACCGTCGGCGCGACTCTCCGGGCGGTATGGATGAA CCACCGTCCGGATGGGAGCGTTACGACGGTGGTCACCGTGGTCAGTCGCAGAAGCAGCAC CGTCACGGGGGCAGCGGCGGACACAACAAACGCCGTAAGGAAACCGCGGCGGCGTCGTCG TCGTCCTCGGACGAAGACTTGAGTTTCCCAGGCGAGGCCGAGCACGGCCGGGCACGAAAG CGTCTAAAAAGTCACGTCAATAGCGACGGTGGAAGTGGCGGGCACGCGGGTTCCAATCAG CAGCAGCAACAACGTTACGATGAACTGCGGGATGCCATTCACGAGCTGAAACGCGATCTG TTTGCTGCGCGGCAGAGTTCTACGTTACTTTCGGCGGCTCTTCCCTCTGCGGCCTCTTCC TCCCCAACTACTACTACCGTGTGTACTCCCACCGGCGAGCTGACGAGTGGCGGAGGAGAA ACACCCACGGCACTTCTATCCGGAGGTGCCAAGGTAGCTGAGCGCGCTCAGGCCGGCGTG GTGAACGCCAGTTGCCGCCTCGCTACCGCGTCGGGTTCTGAGGCGGCAACGGCCGGGCCC TCGACGGCAGGTTCTTCTTCCTGCCCGGCTAGTGTCGTGTTAGCCGCCGCTGCTGCCCAA GCCGCCGCAGCTTCCCAGAGCCCGCCCAAAGACATGGTAGATCTGAATCGGCGGATTTTT GTGGCTGCGCTCAATAAGCTCGAGTAA PF00716 Peptidase_S21 function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism BE0001418 Alkaline protease Bacillus alcalophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alkaline protease Posttranslational modification, protein turnover, chaperones Secreted protein None 4.39 38853.0 Bacillus alcalophilus GenBank Gene Database M65086 GenBank Protein Database 142457 UniProtKB P27693 UniProt Accession ELYA_BACAO Alkaline protease precursor EC 3.4.21.- >Alkaline protease precursor MKKPLGKIVASTALLISVAFSSSIASAAEEAKEKYLIGFNEQEAVSEFVEQVEANDEVAI LSEEEEVEIELLHEFETIPVLSVELSPEDVDALELDPAISYIEEDAEVTTMAQSVPWGIS RVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGT IAALNNSIGVLGVAPNAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSP SATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAG LDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTAT SLGSTNLYGSGLVNAEAATR >1143 bp ATGAAGAAACCGTTGGGGAAAATTGTCGCAAGCACCGCACTACTCATTTCTGTTGCTTTT AGTTCATCGATCGCATCGGCTGCTGAAGAAGCAAAAGAAAAATATTTAATTGGCTTTAAT GAGCAGGAAGCTGTCAGTGAGTTTGTAGAACAAGTAGAGGCAAATGACGAGGTCGCCATT CTCTCTGAGGAAGAGGAAGTCGAAATTGAATTGCTTCATGAATTTGAAACGATTCCTGTT TTATCCGTTGAGTTAAGCCCAGAAGATGTGGACGCGCTTGAACTCGATCCAGCGATTTCT TATATTGAAGAGGATGCAGAAGTAACGACAATGGCGCAATCAGTGCCATGGGGAATTAGC CGTGTGCAAGCCCCAGCTGCCCATAACCGTGGATTGACAGGTTCTGGTGTAAAAGTTGCT GTCCTCGATACAGGTATTTCCACTCATCCAGACTTAAATATTCGTGGTGGCGCTAGCTTT GTACCAGGGGAACCATCCACTCAAGATGGGAATGGGCATGGCACGCATGTGGCTGGGACG ATTGCTGCTTTAAACAATTCGATTGGCGTTCTTGGCGTAGCACCGAACGCGGAACTATAC GCTGTTAAAGTATTAGGGGCGAGCGGTTCAGGTTCGGTCAGCTCGATTGCCCAAGGATTG GAATGGGCAGGGAACAATGGCATGCACGTTGCTAATTTGAGTTTAGGAAGCCCTTCGCCA AGTGCCACACTTGAGCAAGCTGTTAATAGCGCGACTTCTAGAGGCGTTCTTGTTGTAGCG GCATCTGGGAATTCAGGTGCAGGCTCAATCAGCTATCCGGCCCGTTATGCGAACGCAATG GCAGTCGGAGCTACTGACCAAAACAACAACCGCGCCAGCTTTTCACAGTATGGCGCAGGG CTTGACATTGTCGCACCAGGTGTAAACGTGCAGAGCACATACCCAGGTTCAACGTATGCC AGCTTAAACGGTACATCGATGGCTACTCCTCATGTTGCAGGTGCAGCAGCCCTTGTTAAA CAAAAGAACCCATCTTGGTCCAATGTACAAATCCGCAATCATCTAAAGAATACGGCAACG AGCTTAGGAAGCACGAACTTGTATGGAAGCGGACTTGTCAATGCAGAAGCGGCAACACGC TAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function catalytic activity function subtilase activity function hydrolase activity function protein self binding function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Pyrrolines Organic Disulfides Organic Oxoazanium Compounds Polyamines Enolates Carboxylic Acids Monoalkylamines benzene pyrroline organic disulfide polyamine organic oxoazanium enolate carboxylic acid primary amine primary aliphatic amine organonitrogen compound amine logP 0.86 ALOGPS logS -5.3 ALOGPS Water Solubility 2.01e-03 g/l ALOGPS logP 0.37 ChemAxon IUPAC Name 3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium ChemAxon Traditional IUPAC Name 3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-1H-1$l^{5}-pyrrol-1-ylium ChemAxon Molecular Weight 381.533 ChemAxon Monoisotopic Weight 381.130659056 ChemAxon SMILES [H][C@](N)(CSSCC1=C(C2=CC=CC=C2)C(C)(C)[N+](=O)C1(C)C)C(O)=O ChemAxon Molecular Formula C18H25N2O3S2 ChemAxon InChI InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1 ChemAxon InChIKey InChIKey=QYUQBTDVKOREGR-AWEZNQCLSA-O ChemAxon Polar Surface Area (PSA) 83.4 ChemAxon Refractivity 104.95 ChemAxon Polarizability 40.58 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.77 ChemAxon pKa (strongest basic) 9.04 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937154 PubChem Substance 99444927 PDB R1F BE0001248 Lysozyme Enterobacteria phage T4 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lysozyme Involved in lysozyme activity Helps to release the mature phage particles from the cell wall by breaking down the peptidoglycan E Cytoplasmic None 10.08 18636.0 Enterobacteria phage T4 GenBank Gene Database X04567 GenBank Protein Database 15261 UniProtKB P00720 UniProt Accession LYS_BPT4 EC 3.2.1.17 Endolysin Lysis protein Muramidase >Lysozyme MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITK DEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRM LQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL >495 bp ATGAATATATTTGAAATGTTACGTATAGATGAACGTCTTAGACTTAAAATCTATAAAGAC ACAGAAGGCTATTACACTATTGGCATCGGTCATTTGCTTACAAAAAGTCCATCACTTAAT GCTGCTAAATCTGAATTAGATAAAGCTATTGGGCGTAATTGCAATGGTGTAATTACAAAA GATGAGGCTGAAAAACTCTTTAATCAGGATGTTGATGCTGCTGTTCGCGGAATTCTGAGA AATGCTAAATTAAAACCGGTTTATGATTCTCTTGATGCGGTTCGTCGCTGTGCATTGATT AATATGGTTTTCCAAATGGGAGAAACCGGTGTGGCAGGATTTACTAACTCTTTACGTATG CTTCAACAAAAACGCTGGGATGAAGCAGCAGTTAACTTAGCTAAAAGTATATGGTATAAT CAAACACCTAATCGCGCAAAACGAGTCATTACAACGTTTAGAACTGGCACTTGGGACGCG TATAAAAATCTATAA PF00959 Phage_lysozyme function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function lysozyme activity function catalytic activity process metabolism process cell wall catabolism process peptidoglycan catabolism process macromolecule metabolism process carbohydrate metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process catabolism process cellular catabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Thioethers Polyamines Enolates Carboxylic Acids Monoalkylamines benzene polyamine enolate thioether carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -0.84 ALOGPS logS -2.3 ALOGPS Water Solubility 1.07e+00 g/l ALOGPS logP -0.78 ChemAxon IUPAC Name (2R)-2-amino-3-(benzylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name benzylcysteine ChemAxon Molecular Weight 211.281 ChemAxon Monoisotopic Weight 211.066699355 ChemAxon SMILES N[C@@H](CSCC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C10H13NO2S ChemAxon InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 ChemAxon InChIKey InChIKey=GHBAYRBVXCRIHT-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 57.54 ChemAxon Polarizability 22.67 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.42 ChemAxon pKa (strongest basic) 9.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 193613 PubChem Substance 46508797 PDB BCS BE0001145 Methylated-DNA--protein-cysteine methyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methylated-DNA--protein-cysteine methyltransferase Replication, recombination and repair Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) in DNA. Repairs alkylated guanine in DNA by stoichiometrically transferring the alkyl group at the O-6 position to a cysteine residue in the enzyme. This is a suicide reaction:the enzyme is irreversibly inactivated MGMT 10q26 Nucleus None 8.23 21646.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7059 GenAtlas MGMT GeneCards MGMT GenBank Gene Database X54228 GenBank Protein Database 34559 UniProtKB P16455 UniProt Accession MGMT_HUMAN 6-O- methylguanine-DNA methyltransferase EC 2.1.1.63 MGMT O-6-methylguanine-DNA- alkyltransferase >Methylated-DNA--protein-cysteine methyltransferase MDKDCEMKRTTLDSPLGKLELSGCEQGLHEIKLLGKGTSAADAVEVPAPAAVLGGPEPLM QCTAWLNAYFHQPEAIEEFPVPALHHPVFQQESFTRQVLWKLLKVVKFGEVISYQQLAAL AGNPKAARAVGGAMRGNPVPILIPCHRVVCSSGAVGNYSGGLAVKEWLLAHEGHRLGKPG LGGSSGLAGAWLKGAGATSGSPPAGRN >624 bp ATGGACAAGGATTGTGAAATGAAACGCACCACACTGGACAGCCCTTTGGGGAAGCTGGAG CTGTCTGGTTGTGAGCAGGGTCTGCACGAAATAAAGCTCCTGGGCAAGGGGACGTCTGCA GCTGATGCCGTGGAGGTCCCAGCCCCCGCTGCGGTTCTCGGAGGTCCGGAGCCCCTGATG CAGTGCACAGCCTGGCTGAATGCCTATTTCCACCAGCCCGAGGCTATCGAAGAGTTCCCC GTGCCGGCACTTCACCATCCCGTTTTCCAGCAAGAGTCGTTCACCAGACAGGTGTTATGG AAGCTGCTGAAGGTTGTGAAATTCGGAGAAGTGATTTCTTACCAGCAATTAGCAGCCCTG GCAGGCAACCCCAAAGCCGCGCGAGCAGTGGGAGGAGCAATGAGAGGCAATCCTGTCCCC ATCCTCATCCCGTGCCACAGAGTGGTCTGCAGCAGCGGAGCCGTGGGCAACTACTCCGGA GGACTGGCCGTGAAGGAATGGCTTCTGGCCCATGAAGGCCACCGGTTGGGGAAGCCAGGC TTGGGAGGGAGCTCAGGTCTGGCAGGGGCCTGGCTCAAGGGAGCGGGAGCTACCTCGGGC TCCCCGCCTGCTGGCCGAAACTGA PF01035 DNA_binding_1 PF02870 Methyltransf_1N function S-methyltransferase activity function methylated-DNA-[protein]-cysteine S-methyltransferase activity function catalytic activity function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity process physiological process process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA metabolism process DNA repair "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Thiophenes Tetrazoles Azomethines Secondary Ketimines Enolates Carboxylic Acid Amides Carboxylic Acids Polyamines Alkylthiols benzene thiophene tetrazole azole azomethine secondary ketimine carboxamide group alkylthiol polyamine enolate carboxylic acid amine imine organonitrogen compound logP 2.26 ALOGPS logS -4.3 ALOGPS Water Solubility 2.20e-02 g/l ALOGPS logP 3.43 ChemAxon IUPAC Name (2E)-2-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid ChemAxon Traditional IUPAC Name (2E)-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid ChemAxon Molecular Weight 429.516 ChemAxon Monoisotopic Weight 429.092930879 ChemAxon SMILES OC(=O)C(=N/C(=O)[C@H](CS)CCC1=CC=CC=C1)\C1=CC=C(CN2C=NN=N2)S1 ChemAxon Molecular Formula C19H19N5O3S2 ChemAxon InChI InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m0/s1 ChemAxon InChIKey InChIKey=DUKDFMPUZRDWLT-NNLSSIJJSA-N ChemAxon Polar Surface Area (PSA) 110.33 ChemAxon Refractivity 124.74 ChemAxon Polarizability 42.62 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.07 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936463 PubChem Substance 46505544 PDB MCI BE0001559 Beta-lactamase IMP-1 Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase IMP-1 Involved in zinc ion binding Confers resistance to imipenem and broad-spectrum beta- lactams. Also hydrolyzes carbapenems Cytoplasmic None 8.94 27120.0 Serratia marcescens GenBank Gene Database S71932 GenBank Protein Database 560552 UniProtKB P52699 UniProt Accession BLAB_SERMA Beta-lactamase IMP-1 precursor Beta-lactamase type II BLAIMP EC 3.5.2.6 Penicillinase >Beta-lactamase IMP-1 precursor MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNA EAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKP YGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK PSKPSN >741 bp ATGAGCAAGTTATCTGTATTCTTTATATTTTTGTTTTGCAGCATTGCTACCGCAGCAGAG TCTTTGCCAGATTTAAAAATTGAAAAGCTTGATGAAGGCGTTTATGTTCATACTTCGTTT GAAGAAGTTAACGGGTGGGGCGTTGTTCCTAAACATGGTTTGGTGGTTCTTGTAAATGCT GAGGCTTACCTAATTGACACTCCATTTACGGCTAAAGATACTGAAAAGTTAGTCACTTGG TTTGTGGAGCGTGGCTATAAAATAAAAGGCAGCATTTCCTCTCATTTTCATAGCGACAGC ACGGGCGGAATAGAGTGGCTTAATTCTCGATCTATCCCCACGTATGCATCTGAATTAACA AATGAACTGCTTAAAAAAGACGGTAAGGTTCAAGCCACAAATTCATTTAGCGGAGTTAAC TATTGGCTAGTTAAAAATAAAATTGAAGTTTTTTATCCAGGCCCGGGACACACTCCAGAT AACGTAGTGGTTTGGTTGCCTGAAAGGAAAATATTATTCGGTGGTTGTTTTATTAAACCG TACGGTTTAGGCAATTTGGGTGACGCAAATATAGAAGCTTGGCCAAAGTCCGCCAAATTA TTAAAGTCCAAATATGGTAAGGCAAAACTGGTTGTTCCAAGTCACAGTGAAGTTGGAGAC GCATCACTCTTGAAACTTACATTAGAGCAGGCGGTTAAAGGGTTAAACGAAAGTAAAAAA CCATCAAAACCAAGCAACTAA PF00753 Lactamase_B function zinc ion binding function binding function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function ion binding function cation binding function transition metal ion binding process physiological process process drug metabolism process metabolism process antibiotic metabolism process cellular metabolism process antibiotic catabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzothiazoles Pyran Carboxylic Acids and Derivatives Thienopyrans Thiophene Carboxylic Acids Benzene and Substituted Derivatives Dicarboxylic Acids and Derivatives Aminothiophenes Sulfonic Acids and Derivatives Polyols Secondary Carboxylic Acid Amides Carboxylic Acids Dialkyl Ethers Enolates Polyamines thiophene carboxylic acid or derivative thiophene carboxylic acid aminothiophene dicarboxylic acid derivative pyran benzene sulfonic acid derivative thiophene carboxamide group polyol secondary carboxylic acid amide enolate polyamine ether carboxylic acid dialkyl ether amine organonitrogen compound logP 0.81 ALOGPS logS -4.3 ALOGPS Water Solubility 2.26e-02 g/l ALOGPS logP 2.29 ChemAxon IUPAC Name (7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid ChemAxon Traditional IUPAC Name (7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid ChemAxon Molecular Weight 466.442 ChemAxon Monoisotopic Weight 466.014071436 ChemAxon SMILES [H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O ChemAxon Molecular Formula C18H14N2O9S2 ChemAxon InChI InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1 ChemAxon InChIKey InChIKey=MDYIGSPVMWSFEZ-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 168.66 ChemAxon Refractivity 106.07 ChemAxon Polarizability 43.09 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.88 ChemAxon pKa (strongest basic) -0.33 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446871 PubChem Substance 46504664 ChemSpider 394114 PDB DBD BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Beta Hydroxy Acids and Derivatives Amino Fatty Acids Alpha Hydroxy Acids and Derivatives Dicarboxylic Acids and Derivatives Secondary Alcohols Polyols Carboxylic Acids Enolates Polyamines Monoalkylamines Aldehydes succinic_acid beta-hydroxy acid hydroxy acid alpha-hydroxy acid dicarboxylic acid derivative polyol secondary alcohol enolate carboxylic acid polyamine primary aliphatic amine primary amine amine alcohol organonitrogen compound aldehyde logP -3.4 ALOGPS logS -0.13 ALOGPS Water Solubility 1.11e+02 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name (2S,3R)-2-amino-3-hydroxybutanedioic acid ChemAxon Traditional IUPAC Name β-hydroxy aspartic acid ChemAxon Molecular Weight 149.1021 ChemAxon Monoisotopic Weight 149.032422339 ChemAxon SMILES N[C@@H]([C@@H](O)C(O)=O)C(O)=O ChemAxon Molecular Formula C4H7NO5 ChemAxon InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1 ChemAxon InChIKey InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-N ChemAxon Polar Surface Area (PSA) 120.85 ChemAxon Refractivity 27.87 ChemAxon Polarizability 12.17 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.57 ChemAxon pKa (strongest basic) 9.08 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 41121 PubChem Compound 14463 PubChem Substance 46508333 PDB BHD BE0001568 Beta-lactamase TEM Salmonella typhi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase TEM Defense mechanisms and antibioitic degradation TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins bla Cytoplasmic None 5.92 31516.0 Salmonella typhi GenBank Gene Database AL513383 GenBank Protein Database 16505919 UniProtKB P62594 UniProt Accession BLAT_SALTI Beta-lactamase TEM precursor EC 3.5.2.6 Penicillinase >Beta-lactamase TEM precursor MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >861 bp ATGAGTATTCAACATTTTCGTGTCGCCCTTATTCCCTTTTTTGCGGCATTTTGCCTTCCT GTTTTTGCTCACCCAGAAACGCTGGTGAAAGTAAAAGATGCTGAAGATCAGTTGGGTGCA CGAGTGGGTTACATCGAACTGGATCTCAACAGCGGTAAGATCCTTGAGAGTTTTCGCCCC GAAGAACGTTTTCCAATGATGAGCACTTTTAAAGTTCTGCTATGTGGTGCGGTATTATCC CGTGTTGACGCCGGGCAAGAGCAACTCGGTCGCCGCATACACTATTCTCAGAATGACTTG GTTGAGTACTCACCAGTCACAGAAAAGCATCTTACGGATGGCATGACAGTAAGAGAATTA TGCAGTGCTGCCATAACCATGAGTGATAACACTGCGGCCAACTTACTTCTGACAACGATC GGAGGACCGAAGGAGCTAACCGCTTTTTTGCACAACATGGGGGATCATGTAACTCGCCTT GATCGTTGGGAACCGGAGCTGAATGAAGCCATACCAAACGACGAGCGTGACACCACGATG CCTGCAGCAATGGCAACAACGTTGCGCAAACTATTAACTGGCGAACTACTTACTCTAGCT TCCCGGCAACAATTAATAGACTGGATGGAGGCGGATAAAGTTGCAGGACCACTTCTGCGC TCGGCCCTTCCGGCTGGCTGGTTTATTGCTGATAAATCTGGAGCCGGTGAGCGTGGGTCT CGCGGTATCATTGCAGCACTGGGGCCAGATGGTAAGCCCTCCCGTATCGTAGTTATCTAC ACGACGGGGAGTCAGGCAACTATGGATGAACGAAATAGACAGATCGCTGAGATAGGTGCC TCACTGATTAAGCATTGGTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Boronic Acids Polyols Thioethers Polyamines Carboxylic Acids Enolates Monoalkylamines Organoboron Compounds boronic acid boronic acid derivative polyol thioether carboxylic acid polyamine enolate primary aliphatic amine amine organic metalloid moeity primary amine organonitrogen compound organoboron compound logP -3 ALOGPS logS -2.3 ALOGPS Water Solubility 1.01e+00 g/l ALOGPS IUPAC Name (2R)-2-amino-3-{[2-(trihydroxy-$l^{4}-boranyl)ethyl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[2-(trihydroxy-$l^{4}-boranyl)ethyl]sulfanyl}propanoic acid ChemAxon Molecular Weight 210.036 ChemAxon Monoisotopic Weight 210.060748687 ChemAxon SMILES N[C@@H](CSCC[B](O)(O)O)C(O)=O ChemAxon Molecular Formula C5H13BNO5S ChemAxon InChI InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=PTAXROQIMJHCAK-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 124.01 ChemAxon Refractivity 44.1 ChemAxon Polarizability 20.91 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Substance 46504906 PDB S2C BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process BE0000758 Arginase-2, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arginase-2, mitochondrial Amino acid transport and metabolism May play a role in the regulation of extra-urea cycle arginine metabolism and also in down-regulation of nitric oxide synthesis. Extrahepatic arginase functions to regulate L-arginine bioavailability to NO synthase. Since NO synthase is found in the penile corpus cavernosum smooth muscle, the clitoral corpus cavernosum and the vagina, arginase II plays a role in both male and female sexual arousal. It is therefore a potential target for the treatment of male and female sexual arousal disorders ARG2 14q24.1-q24.3 Mitochondrion None 6.45 38578.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:664 GenAtlas ARG2 GeneCards ARG2 GenBank Gene Database D86724 GenBank Protein Database 1694633 UniProtKB P78540 UniProt Accession ARGI2_HUMAN Arginase II Arginase-2, mitochondrial precursor EC 3.5.3.1 Kidney-type arginase Non- hepatic arginase >Arginase-2, mitochondrial precursor MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSS LGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDH SLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPG FSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIG KRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQ LATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI >1065 bp ATGTCCCTAAGGGGCAGCCTCTCGCGTCTCCTCCAGACGCGAGTGCATTCCATCCTGAAG AAATCCGTCCACTCCGTGGCTGTGATAGGAGCCCCGTTCTCACAAGGGCAGAAAAGAAAA GGAGTGGAGCATGGTCCCGCTGCCATAAGAGAAGCTGGCTTGATGAAAAGGCTCTCCAGT TTGGGCTGCCACCTAAAAGACTTTGGAGATTTGAGTTTTACTCCAGTCCCCAAAGATGAT CTCTACAACAACCTGATAGTGAATCCACGCTCAGTGGGTCTTGCCAACCAGGAACTGGCT GAGGTGGTTAGCAGAGCTGTGTCAGATGGCTACAGCTGTGTCACACTGGGAGGAGACCAC AGCCTGGCAATCGGTACCATTAGTGGCCATGCCCGACACTGCCCAGACCTTTGTGTTGTC TGGGTTGATGCCCATGCTGACATCAACACACCCCTTACCACTTCATCAGGAAATCTCCAT GGACAGCCAGTTTCATTTCTCCTCAGAGAACTACAGGATAAGGTACCACAACTCCCAGGA TTTTCCTGGATCAAACCTTGTATCTCTTCTGCAAGTATTGTGTATATTGGTCTGAGAGAC GTGGACCCTCCTGAACATTTTATTTTAAAGAACTATGATATCCAGTATTTTTCCATGAGA GATATTGATCGACTTGGTATCCAGAAGGTCATGGAACGAACATTTGATCTGCTGATTGGC AAGAGACAAAGACCAATCCATTTGAGTTTTGATATTGATGCATTTGACCCTACACTGGCT CCAGCCACAGGAACTCCTGTTGTCGGGGGACTAACCTATCGAGAAGGCATGTATATTGCT GAGGAAATACACAATACAGGGTTGCTATCAGCACTGGATCTTGTTGAAGTCAATCCTCAG TTGGCCACCTCAGAGGAAGAGGCGAAGACTACAGCTAACCTGGCAGTAGATGTGATTGCT TCAAGCTTTGGTCAGACAAGAGAAGGAGGGCATATTGTCTATGACCAACTTCCTACTCCC AGTTCACCAGATGAATCAGAAAATCAAGCACGTGTGAGAATTTAG PF00491 Arginase function arginase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Bromobenzenes Aryl Bromides Thioethers Carboxylic Acids Enolates Polyamines Organobromides Monoalkylamines bromobenzene aryl halide aryl bromide benzene thioether enolate carboxylic acid polyamine organohalogen organobromide amine primary aliphatic amine primary amine organonitrogen compound logP -0.34 ALOGPS logS -3.7 ALOGPS Water Solubility 5.33e-02 g/l ALOGPS logP -0.016 ChemAxon IUPAC Name (2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid ChemAxon Molecular Weight 290.177 ChemAxon Monoisotopic Weight 288.97721197 ChemAxon SMILES [H][C@](N)(CSCC1=CC=C(Br)C=C1)C(O)=O ChemAxon Molecular Formula C10H12BrNO2S ChemAxon InChI InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 ChemAxon InChIKey InChIKey=QZGWXEMBSFZEBK-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 65.16 ChemAxon Polarizability 26.15 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.46 ChemAxon pKa (strongest basic) 9.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289112 PubChem Substance 99444841 ChemSpider 4451141 PDB PBB BE0000814 Glutathione S-transferase P Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase P Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTP1 11q13 None 5.3 23225.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4638 GenAtlas GSTP1 GeneCards GSTP1 GenBank Gene Database M24485 GenBank Protein Database 31946 UniProtKB P09211 UniProt Accession GSTP1_HUMAN EC 2.5.1.18 GST class-pi GSTP1-1 >Glutathione S-transferase P PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDL TLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVK ALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYV GRLSARPKLKAFLASPEYVNLPINGNGKQ >633 bp ATGCCGCCCTACACCGTGGTCTATTTCCCAGTTCGAGGCCGCTGCGCGGCCCTGCGCATG CTGCTGGCAGATCAGGGCCAGAGCTGGAAGGAGGAGGTGGTGACCGTGGAGACGTGGCAG GAGGGCTCACTCAAAGCCTCCTGCCTATACGGGCAGCTCCCCAAGTTCCAGGACGGAGAC CTCACCCTGTACCAGTCCAATACCATCCTGCGTCACCTGGGCCGCACCCTTGGGCTCTAT GGGAAGGACCAGCAGGAGGCAGCCCTGGTGGACATGGTGAATGACGGCGTGGAGGACCTC CGCTGCAAATACATCTCCCTCATCTACACCAACTATGAGGCGGGCAAGGATGACTATGTG AAGGCACTGCCCGGGCAACTGAAGCCTTTTGAGACCCTGCTGTCCCAGAACCAGGGAGGC AAGACCTTCATTGTGGGAGACCAGATCTCCTTCGCTGACTACAACCTGCTGGACTTGCTG CTGATCCATGAGGTCCTAGCCCCTGGCTGCCTGGATGCGTTCCCCCTGCTCTCAGCATAT GTGGGGCGCCTCAGCGCCCGGCCCAAGCTCAAGGCCTTCCTGGCCTCCCCTGAGTACGTG AACCTCCCCATCAATGGCAACGGGAAACAGTGA PF00043 GST_C PF02798 GST_N function glutathione transferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Carboxylic Acids Polyamines Enolates Monoalkylamines Selenoxides carboxylic acid polyamine enolate primary aliphatic amine organoselenium compound primary amine amine selenoxide group organonitrogen compound logP -3.2 ALOGPS logS 0.03 ALOGPS Water Solubility 2.15e+02 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name [(2R)-2-amino-2-carboxyethane]selenonyl ChemAxon Traditional IUPAC Name (2R)-2-amino-2-carboxyethaneselenonyl ChemAxon Molecular Weight 199.04 ChemAxon Monoisotopic Weight 199.946204513 ChemAxon SMILES N[C@@H](C[Se](=O)=O)C(O)=O ChemAxon Molecular Formula C3H6NO4Se ChemAxon InChI InChI=1S/C3H6NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1 ChemAxon InChIKey InChIKey=CFDIKEIPXZDMLP-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 97.46 ChemAxon Refractivity 35.23 ChemAxon Polarizability 12.47 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.05 ChemAxon pKa (strongest basic) 7.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754171 PubChem Substance 46506335 ChemSpider 21239513 PDB SOC BE0001377 Subtilisin BPN' Bacillus amyloliquefaciens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin BPN' Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin apr Secreted protein None 9.61 39181.0 Bacillus amyloliquefaciens GenBank Gene Database K02496 GenBank Protein Database 142526 UniProtKB P00782 UniProt Accession SUBT_BACAM Alkaline protease EC 3.4.21.62 Subtilisin BPN' precursor Subtilisin DFE Subtilisin Novo >Subtilisin BPN' precursor MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVI SEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKA PALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVA ALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSA ALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVG PELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENT TTKLGDSFYYGKGLINVQAAAQ >1149 bp GTGAGAGGCAAAAAAGTATGGATCAGTTTGCTGTTTGCTTTAGCGTTAATCTTTACGATG GCGTTCGGCAGCACATCCTCTGCCCAGGCGGCAGGGAAATCAAACGGGGAAAAGAAATAT ATTGTCGGGTTTAAACAGACAATGAGCACGATGAGCGCCGCTAAGAAGAAAGATGTCATT TCTGAAAAAGGCGGGAAAGTGCAAAAGCAATTCAAATATGTAGACGCAGCTTCAGCTACA TTAAACGAAAAAGCTGTAAAAGAATTGAAAAAAGACCCGAGCGTCGCTTACGTTGAAGAA GATCACGTAGCACATGCGTACGCGCAGTCCGTGCCTTACGGCGTATCACAAATTAAAGCC CCTGCTCTGCACTCTCAAGGCTACACTGGATCAAATGTTAAAGTAGCGGTTATCGACAGC GGTATCGATTCTTCTCATCCTGATTTAAAGGTAGCAGGCGGAGCCAGCATGGTTCCTTCT GAAACAAATCCTTTCCAAGACAACAACTCTCACGGAACTCACGTTGCCGGCACAGTTGCG GCTCTTAATAACTCAATCGGTGTATTAGGCGTTGCGCCAAGCGCATCACTTTACGCTGTA AAAGTTCTCGGTGCTGACGGTTCCGGCCAATACAGCTGGATCATTAACGGAATCGAGTGG GCGATCGCAAACAATATGGACGTTATTAACATGAGCCTCGGCGGACCTTCTGGTTCTGCT GCTTTAAAAGCGGCAGTTGATAAAGCCGTTGCATCCGGCGTCGTAGTCGTTGCGGCAGCC GGTAACGAAGGCACTTCCGGCAGCTCAAGCACAGTGGGCTACCCTGGTAAATACCCTTCT GTCATTGCAGTAGGCGCTGTTGACAGCAGCAACCAAAGAGCATCTTTCTCAAGCGTAGGA CCTGAGCTTGATGTCATGGCACCTGGCGTATCTATCCAAAGCACGCTTCCTGGAAACAAA TACGGGGCGTACAACGGTACGTCAATGGCATCTCCGCACGTTGCCGGAGCGGCTGCTTTG ATTCTTTCTAAGCACCCGAACTGGACAAACACTCAAGTCCGCAGCAGTTTAGAAAACACC ACTACAAAACTTGGTGATTCTTTCTACTATGGAAAAGGGCTGATCAACGTACAGGCGGCA GCTCAGTAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity function catalytic activity function subtilase activity function hydrolase activity function protein self binding process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Chlorobenzenes Boronic Acid Esters Boronic Acids Aryl Chlorides Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Organochlorides Organoboron Compounds Monoalkylamines chlorobenzene benzene aryl halide boronic acid ester aryl chloride boronic acid boronic acid derivative carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate organochloride amine organohalogen primary amine primary aliphatic amine organic metalloid moeity organonitrogen compound organoboron compound logP -1.8 ALOGPS logS -3.1 ALOGPS Water Solubility 2.58e-01 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name [(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide ChemAxon Traditional IUPAC Name [(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide ChemAxon Molecular Weight 345.564 ChemAxon Monoisotopic Weight 345.102469523 ChemAxon SMILES CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O ChemAxon Molecular Formula C13H19BClN2O6 ChemAxon InChI InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1 ChemAxon InChIKey InChIKey=RJXOEUFRQATKAB-NWDGAFQWSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 78.05 ChemAxon Polarizability 33.8 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.69 ChemAxon pKa (strongest basic) 8.34 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753903 PubChem Substance 46506797 ChemSpider 2615577 PDB CLD BE0001397 Subtilisin Carlsberg Bacillus licheniformis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin Carlsberg Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides apr Secreted protein None 9.19 38908.0 Bacillus licheniformis GenBank Gene Database X03341 GenBank Protein Database 5921206 UniProtKB P00780 UniProt Accession SUBT_BACLI EC 3.4.21.62 Subtilisin Carlsberg precursor >Subtilisin Carlsberg precursor MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKE SGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADK VQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALD NTTGVLGVAPSVSLYAVKVLNSSGSGTYSGIVSGIEWATTNGMDVINMSLGGPSGSTAMK QAVDNAYARGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAEL EVMAPGAGVYSTYPTSTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATY LGSSFYYGKGLINVEAAAQ >1140 bp ATGATGAGGAAAAAGAGTTTTTGGCTTGGGATGCTGACGGCCTTCATGCTCGTGTTCACG ATGGCATTCAGCGATTCCGCTTCTGCTGCTCAACCGGCGAAAAATGTTGAAAAGGATTAT ATTGTCGGATTTAAGTCAGGAGTGAAAACCGCATCTGTCAAAAAGGACATCATCAAAGAG AGCGGCGGAAAAGTGGACAAGCAGTTTAGAATCATCAACGCGGCAAAAGCGAAGCTAGAC AAAGAAGCGCTTAAGGAAGTCAAAAATGATCCGGATGTCGCTTATGTGGAAGAGGATCAT GTGGCCCATGCCTTGGCGCAAACCGTTCCTTACGGCATTCCTCTCATTAAAGCGGACAAA GTGCAGGCTCAAGGCTTTAAGGGAGCGAATGTAAAAGTAGCCGTCCTGGATACAGGAATC CAAGCTTCTCATCCGGACTTGAACGTAGTCGGCGGAGCAAGCTTTGTGGCTGGCGAAGCT TATAACACCGACGGCAACGGACACGGCACACATGTTGCCGGTACAGTAGCTGCGCTTGAC AATACAACGGGTGTATTAGGCGTTGCGCCAAGCGTATCCTTGTACGCGGTTAAAGTACTG AATTCAAGCGGAAGCGGAACTTACAGCGGCATTGTAAGCGGAATCGAGTGGGCGACGACA AACGGCATGGATGTTATCAACATGAGTCTTGGAGGACCATCAGGCTCAACAGCGATGAAA CAGGCGGTTGACAATGCATATGCAAGAGGGGTTGTCGTTGTGGCGGCTGCTGGGAACAGC GGATCTTCAGGAAACACGAATACAATCGGCTATCCTGCGAAATACGACTCTGTCATCGCA GTTGGCGCGGTAGACTCTAACAGCAACAGAGCTTCATTTTCCAGCGTCGGAGCAGAGCTT GAAGTCATGGCTCCTGGCGCAGGCGTGTACAGCACTTACCCAACCAGCACTTATGCAACA TTGAACGGAACGTCAATGGCTTCTCCTCATGTAGCGGGAGCAGCAGCTTTGATCTTGTCA AAACATCCGAACCTTTCAGCTTCACAAGTCCGCAACCGTCTCTCCAGTACGGCGACTTAT TTGGGAAGCTCCTTCTACTATGGAAAAGGTCTGATCAATGTCGAAGCTGCCGCTCAATAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity function catalytic activity function subtilase activity function hydrolase activity function protein self binding process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process regulation of biological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Chlorobenzenes Boronic Acid Esters Boronic Acids Aryl Chlorides Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Organochlorides Organoboron Compounds Monoalkylamines chlorobenzene benzene aryl halide boronic acid ester aryl chloride boronic acid boronic acid derivative carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate organochloride amine organohalogen primary amine primary aliphatic amine organic metalloid moeity organonitrogen compound organoboron compound logP -1.8 ALOGPS logS -3.1 ALOGPS Water Solubility 2.58e-01 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name [(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide ChemAxon Traditional IUPAC Name [(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide ChemAxon Molecular Weight 345.564 ChemAxon Monoisotopic Weight 345.102469523 ChemAxon SMILES CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O ChemAxon Molecular Formula C13H19BClN2O6 ChemAxon InChI InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1 ChemAxon InChIKey InChIKey=RJXOEUFRQATKAB-NWDGAFQWSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 78.05 ChemAxon Polarizability 33.8 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.69 ChemAxon pKa (strongest basic) 8.34 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753903 PubChem Substance 46508028 PDB CLB BE0001397 Subtilisin Carlsberg Bacillus licheniformis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin Carlsberg Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides apr Secreted protein None 9.19 38908.0 Bacillus licheniformis GenBank Gene Database X03341 GenBank Protein Database 5921206 UniProtKB P00780 UniProt Accession SUBT_BACLI EC 3.4.21.62 Subtilisin Carlsberg precursor >Subtilisin Carlsberg precursor MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKE SGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADK VQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALD NTTGVLGVAPSVSLYAVKVLNSSGSGTYSGIVSGIEWATTNGMDVINMSLGGPSGSTAMK QAVDNAYARGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAEL EVMAPGAGVYSTYPTSTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATY LGSSFYYGKGLINVEAAAQ >1140 bp ATGATGAGGAAAAAGAGTTTTTGGCTTGGGATGCTGACGGCCTTCATGCTCGTGTTCACG ATGGCATTCAGCGATTCCGCTTCTGCTGCTCAACCGGCGAAAAATGTTGAAAAGGATTAT ATTGTCGGATTTAAGTCAGGAGTGAAAACCGCATCTGTCAAAAAGGACATCATCAAAGAG AGCGGCGGAAAAGTGGACAAGCAGTTTAGAATCATCAACGCGGCAAAAGCGAAGCTAGAC AAAGAAGCGCTTAAGGAAGTCAAAAATGATCCGGATGTCGCTTATGTGGAAGAGGATCAT GTGGCCCATGCCTTGGCGCAAACCGTTCCTTACGGCATTCCTCTCATTAAAGCGGACAAA GTGCAGGCTCAAGGCTTTAAGGGAGCGAATGTAAAAGTAGCCGTCCTGGATACAGGAATC CAAGCTTCTCATCCGGACTTGAACGTAGTCGGCGGAGCAAGCTTTGTGGCTGGCGAAGCT TATAACACCGACGGCAACGGACACGGCACACATGTTGCCGGTACAGTAGCTGCGCTTGAC AATACAACGGGTGTATTAGGCGTTGCGCCAAGCGTATCCTTGTACGCGGTTAAAGTACTG AATTCAAGCGGAAGCGGAACTTACAGCGGCATTGTAAGCGGAATCGAGTGGGCGACGACA AACGGCATGGATGTTATCAACATGAGTCTTGGAGGACCATCAGGCTCAACAGCGATGAAA CAGGCGGTTGACAATGCATATGCAAGAGGGGTTGTCGTTGTGGCGGCTGCTGGGAACAGC GGATCTTCAGGAAACACGAATACAATCGGCTATCCTGCGAAATACGACTCTGTCATCGCA GTTGGCGCGGTAGACTCTAACAGCAACAGAGCTTCATTTTCCAGCGTCGGAGCAGAGCTT GAAGTCATGGCTCCTGGCGCAGGCGTGTACAGCACTTACCCAACCAGCACTTATGCAACA TTGAACGGAACGTCAATGGCTTCTCCTCATGTAGCGGGAGCAGCAGCTTTGATCTTGTCA AAACATCCGAACCTTTCAGCTTCACAAGTCCGCAACCGTCTCTCCAGTACGGCGACTTAT TTGGGAAGCTCCTTCTACTATGGAAAAGGTCTGATCAATGTCGAAGCTGCCGCTCAATAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function catalytic activity function subtilase activity function hydrolase activity function protein self binding function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Dicarboxylic Acids and Derivatives Isoxazolidines Polyols Polyamines Thioethers Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative isoxazolidine polyol carboxylic acid polyamine enolate thioether amine primary aliphatic amine primary amine organonitrogen compound logP -4.1 ALOGPS logS -1.2 ALOGPS Water Solubility 1.85e+01 g/l ALOGPS logP -6 ChemAxon IUPAC Name (2R)-2-amino-3-{[(3R,5R)-5-[(R)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[(3R,5R)-5-[(R)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl}propanoic acid ChemAxon Molecular Weight 265.287 ChemAxon Monoisotopic Weight 265.073241295 ChemAxon SMILES N[C@@H](CS[C@@H]1C[C@@H](ON1)[C@@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C8H15N3O5S ChemAxon InChI InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6+/m0/s1 ChemAxon InChIKey InChIKey=YLODKYYPRFTBNK-SLPGGIOYSA-N ChemAxon Polar Surface Area (PSA) 147.9 ChemAxon Refractivity 68.48 ChemAxon Polarizability 24.83 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.13 ChemAxon pKa (strongest basic) 9.29 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936948 PubChem Substance 46506139 PDB 5CS "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Dicarboxylic Acids and Derivatives Isoxazolines Polyols Polyamines Thioethers Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative isoxazoline polyol carboxylic acid polyamine enolate thioether amine primary aliphatic amine primary amine organonitrogen compound logP -4.1 ALOGPS logS -1.4 ALOGPS Water Solubility 1.12e+01 g/l ALOGPS logP -6.3 ChemAxon IUPAC Name (2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid ChemAxon Molecular Weight 263.271 ChemAxon Monoisotopic Weight 263.057591231 ChemAxon SMILES N[C@@H](CS[C@@H]1NOC(=C1)[C@@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C8H13N3O5S ChemAxon InChI InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5-,6+/m0/s1 ChemAxon InChIKey InChIKey=BKLXHXYNMPKLBR-ZXEDONINSA-N ChemAxon Polar Surface Area (PSA) 147.9 ChemAxon Refractivity 70.27 ChemAxon Polarizability 24.82 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.02 ChemAxon pKa (strongest basic) 9.16 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936272 PubChem Substance 46508703 ChemSpider 3667359 PDB 143 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Dicarboxylic Acids and Derivatives Polyols Enolates Polyamines Carboxylic Acids dicarboxylic acid derivative polyol carboxylic acid polyamine enolate amine organonitrogen compound logP -0.66 ALOGPS logS -0.78 ALOGPS Water Solubility 2.26e+01 g/l ALOGPS logP -0.86 ChemAxon IUPAC Name 2-[carboxy(hydroxy)amino]acetic acid ChemAxon Traditional IUPAC Name [carboxy(hydroxy)amino]acetic acid ChemAxon Molecular Weight 135.0755 ChemAxon Monoisotopic Weight 135.016772275 ChemAxon SMILES ON(CC(O)=O)C(O)=O ChemAxon Molecular Formula C3H5NO5 ChemAxon InChI InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8) ChemAxon InChIKey InChIKey=LJSQPIOQKDFEKE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 98.07 ChemAxon Refractivity 24.07 ChemAxon Polarizability 10.3 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.48 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4633094 PubChem Substance 46505870 PDB HAD BE0001441 Adenylosuccinate synthetase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47346.0 Escherichia coli (strain K12) GenBank Gene Database J04199 GenBank Protein Database 147406 UniProtKB P0A7D4 UniProt Accession PURA_ECOLI AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism BE0001828 Adenylosuccinate synthetase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47316.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24054860 UniProtKB Q83P33 UniProt Accession PURA_SHIFL AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPAELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCTCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTGGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTCGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCAACTCGTGTAGGTGCAGGTCCTTTCCCG GCCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGTGCA ACTACGGGTCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACTTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTACATC AAGCGTATTGAAGAGCTGACCGGTGTGCCGATCGATATCATCTCTACCGGTCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function catalytic activity function adenylosuccinate synthase activity function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Enones Enolates Polyamines Enamines Carboxylic Acids enone enolate enamine carboxylic acid polyamine amine organonitrogen compound logP 0.28 ALOGPS logS -0.01 ALOGPS Water Solubility 9.99e+01 g/l ALOGPS logP -0.19 ChemAxon IUPAC Name 2-(methylamino)prop-2-enoic acid ChemAxon Traditional IUPAC Name 2-(methylamino)prop-2-enoic acid ChemAxon Molecular Weight 101.1039 ChemAxon Monoisotopic Weight 101.047678473 ChemAxon SMILES CNC(=C)C(O)=O ChemAxon Molecular Formula C4H7NO2 ChemAxon InChI InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7) ChemAxon InChIKey InChIKey=FLEYLGCAQDCGHN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 25.69 ChemAxon Polarizability 9.69 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.7 ChemAxon pKa (strongest basic) 2.36 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 134856 PubChem Substance 46504582 PDB DAM "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Guanidines Enolates Polyamines Carboxylic Acids Amidines guanidine enolate carboxylic acid amidine polyamine amine organonitrogen compound Affinity Labels logP -1.8 ALOGPS logS -1.4 ALOGPS Water Solubility 4.19e+00 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name 2-carbamimidamidoacetic acid ChemAxon Traditional IUPAC Name glycocyamine ChemAxon Molecular Weight 117.1066 ChemAxon Monoisotopic Weight 117.053826483 ChemAxon SMILES NC(=N)NCC(O)=O ChemAxon Molecular Formula C3H7N3O2 ChemAxon InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) ChemAxon InChIKey InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 99.2 ChemAxon Refractivity 36.72 ChemAxon Polarizability 10.45 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.37 ChemAxon pKa (strongest basic) 12.24 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 763 PubChem Substance 46506215 ChemSpider 743 PDB NMG BE0000567 Guanidinoacetate N-methyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Guanidinoacetate N-methyltransferase Involved in methyltransferase activity GAMT 19p13.3 None 6.09 26318.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4136 GenAtlas GAMT GeneCards GAMT GenBank Gene Database Z49878 GenBank Protein Database 1212946 UniProtKB Q14353 UniProt Accession GAMT_HUMAN EC 2.1.1.2 >Guanidinoacetate N-methyltransferase MSAPSATPIFAPGENCSPAWGAAPAAYDAADTHLRILGKPVMERWETPYMHALAAAASSK GGRVLEVGFGMAIAASKVQEAPIDEHWIIECNDGVFQRLRDWAPRQTHKVIPLKGLWEDV APTLPDGHFDGILYDTYPLSEETWHTHQFNFIKNHAFRLLKPGGVLTYCNLTSWGELMKS KYSDITIMFEETQVPALLEAGFRRENIRTEVMALVPPADCRYYAFPQMITPLVTKG >711 bp ATGAGCGCCCCCAGCGCGACCCCCATCTTCGCGCCCGGCGAGAACTGCAGCCCCGCGTGG GGGGCGGCGCCCGCGGCCTACGACGCAGCGGACACGCACCTGCGCATCCTGGGCAAGCCG GTGATGGAGCGCTGGGAGACCCCCTATATGCACGCGCTGGCCGCCGCCGCCTCCTCCAAA GGGGGCCGGGTCCTGGAGGTGGGCTTTGGCATGGCCATCGCAGCGTCAAAGGTGCAGGAG GCGCCCATTGATGAGCATTGGATCATCGAGTGCAATGACGGCGTCTTCCAGCGGCTCCGG GACTGGGCCCCACGGCAGACACACAAGGTCATCCCCTTGAAAGGCCTGTGGGAGGATGTG GCACCCACCCTGCCTGACGGTCACTTTGATGGGATCCTGTACGACACGTACCCACTCTCG GAGGAGACCTGGCACACACACCAGTTCAACTTCATCAAGAACCACGCCTTTCGCCTGCTG AAGCCGGGGGGCGTCCTCACCTACTGCAACCTCACCTCCTGGGGGGAGCTGATGAAGTCC AAGTACTCAGACATCACCATCATGTTTGAGGAGACGCAGGTGCCCGCGCTGCTGGAGGCC GGCTTCCGGAGGGAGAACATCCGTACGGAGGTGATGGCGCTGGTCCCACCGGCCGACTGC CGCTACTACGCCTTCCCACAGATGATCACGCCCCTGGTGACCAAAGGCTGA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Guanidines Polyamines Amidines Carboxylic Acids Enolates Monoalkylamines guanidine carboxylic acid enolate amidine polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -3.8 ALOGPS logS -1.1 ALOGPS Water Solubility 1.17e+01 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid ChemAxon Molecular Weight 162.1472 ChemAxon Monoisotopic Weight 162.075290206 ChemAxon SMILES N[C@@H](C\N=C(/N)NO)C(O)=O ChemAxon Molecular Formula C4H10N4O3 ChemAxon InChI InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1 ChemAxon InChIKey InChIKey=RPHCSGPGZUWMRV-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 133.96 ChemAxon Refractivity 46.38 ChemAxon Polarizability 14.94 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.82 ChemAxon pKa (strongest basic) 10.05 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 657087 PubChem Substance 46506971 ChemSpider 8483352 PDB DIR BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Imidazolidinones Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Dialkylamines Enolates Carboxylic Acids Monoalkylamines imidazolidinone tertiary carboxylic acid amide imidazolidine tertiary amine carboxamide group enolate secondary amine polyamine secondary aliphatic amine carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP -3.3 ALOGPS logS -0.56 ALOGPS Water Solubility 5.95e+01 g/l ALOGPS logP -5.1 ChemAxon IUPAC Name 2-[(2S,4S)-2-[(1R)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Traditional IUPAC Name [(2S,4S)-2-[(1R)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Molecular Weight 216.2376 ChemAxon Monoisotopic Weight 216.122240398 ChemAxon SMILES C[C@@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O ChemAxon Molecular Formula C8H16N4O3 ChemAxon InChI InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5+,7+/m1/s1 ChemAxon InChIKey InChIKey=MOTCYKZNVUEYFO-ZDLURKLDSA-N ChemAxon Polar Surface Area (PSA) 121.68 ChemAxon Refractivity 51.31 ChemAxon Polarizability 21.45 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.68 ChemAxon pKa (strongest basic) 8.76 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753766 PubChem Substance 46507975 PDB 175 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Imidazolyl Carboxylic Acids and Derivatives Amino Fatty Acids N-substituted Imidazoles Polyamines Carboxylic Acids Enolates Monoalkylamines imidazolyl carboxylic acid derivative n-substituted imidazole imidazole azole carboxylic acid polyamine enolate amine primary aliphatic amine primary amine organonitrogen compound logP -3 ALOGPS logS -1.4 ALOGPS Water Solubility 6.93e+00 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name (2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid ChemAxon Traditional IUPAC Name 4-methyl-histidine ChemAxon Molecular Weight 169.1811 ChemAxon Monoisotopic Weight 169.085126611 ChemAxon SMILES CN1C=NC(C[C@H](N)C(O)=O)=C1 ChemAxon Molecular Formula C7H11N3O2 ChemAxon InChI InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 ChemAxon InChIKey InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 81.14 ChemAxon Refractivity 42.39 ChemAxon Polarizability 17.11 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.96 ChemAxon pKa (strongest basic) 9.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 16367 PubChem Compound 92105 PubChem Substance 46506613 PDB HIC BE0002101 Actin, alpha skeletal muscle Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin, alpha skeletal muscle Cytoskeleton Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells ACTA1 1q42.13-q42.2 Cytoplasm None 5.05 42052.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:129 GenAtlas ACTA1 GeneCards ACTA1 GenBank Gene Database J00068 GenBank Protein Database 178029 UniProtKB P68133 UniProt Accession ACTS_HUMAN Alpha-actin-1 >Actin, alpha skeletal muscle MCDEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEA QSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREK MTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRL DLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEK SYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNV MSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWIT KQEYDEAGPSIVHRKCF >1134 bp ATGTGCGACGAAGACGAGACCACCGCCCTCGTGTGCGACAATGGCTCCGGCCTGGTGAAA GCCGGCTTCGCCGGGGATGACGCCCCTAGGGCCGTGTTCCCGTCCATCGTGGGCCGCCCC CGACACCAGGGCGTCATGGTCGGTATGGGTCAGAAAGATTCCTACGTGGGCGACGAGGCT CAGAGCAAGAGAGGTATCCTGACCCTGAAGTACCCTATCGAGCACGGCATCATCACCAAC TGGGATGACATGGAGAAGATCTGGCACCACACCTTCTACAACGAGCTTCGCGTGGCTCCC GAGGAGCACCCCACCCTGCTCACCGAAGCCCCCCTCAATCCCAAGGCCAACCGCGAGAAG ATGACCCAGATCATGTTTGAGACCTTCAACGTGCCCGCCATGTACGTGGCCATCCAGGCC GTGCTGTCCCTCTACGCCTCCGGCAGGACCACCGGCATCGTGCTGGACTCCGGCGACGGC GTCACCCACAACGTGCCCATTTATGAGGGCTACGCGCTGCCGCACGCCATCATGCGCCTG GACCTGGCGGGCCGCGATCTTACCGACTACCTGATGAAGATCCTCACTGAGCGTGGCTAC TCCTTCGTGACCACAGCTGAGCGCGAGATCGTGCGCGACATCAAGGAGAAGCTGTGCTAC GTGGCCCTGGACTTCGAGAACGAGATGGCGACGGCCGCCTCCTCCTCCTCCCTGGAAAAG AGCTACGAGCTGCCAGACGGGCAGGTCATCACCATCGGCAACGAGCGCTTCCGCTGCCCG GAGACGCTCTTCCAGCCCTCCTTCATCGGTATGGAGTCGGCGGGCATTCACGAGACCACC TACAACAGCATCATGAAGTGTGACATCGACATCAGGAAGGACCTGTATGCCAACAACGTC ATGTCGGGGGGCACCACGATGTACCCTGGGATCGCTGACCGCATGCAGAAAGAGATCACC GCGCTGGCACCCAGCACCATGAAGATCAAGATCATCGCCCCGCCGGAGCGCAAATACTCG GTGTGGATCGGCGGCTCCATCCTGGCCTCGCTGTCCACCTTCCAGCAGATGTGGATCACC AAGCAGGAGTACGACGAGGCCGGCCCTTCCATCGTCCACCGCAAATGCTTCTAG PF00022 Actin component intracellular non-membrane-bound organelle component cytoskeleton component actin cytoskeleton component actin filament component organelle component non-membrane-bound organelle function motor activity function structural constituent of cytoskeleton function binding function protein binding function structural molecule activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Indanes Benzene and Substituted Derivatives Polyamines Carboxylic Acids Enolates Monoalkylamines benzene enolate polyamine carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP -1.3 ALOGPS logS -2 ALOGPS Water Solubility 1.90e+00 g/l ALOGPS logP -0.77 ChemAxon IUPAC Name (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid ChemAxon Traditional IUPAC Name (S)-amino(2,3-dihydro-1H-inden-2-yl)acetic acid ChemAxon Molecular Weight 191.2264 ChemAxon Monoisotopic Weight 191.094628665 ChemAxon SMILES N[C@@H](C1CC2=CC=CC=C2C1)C(O)=O ChemAxon Molecular Formula C11H13NO2 ChemAxon InChI InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m0/s1 ChemAxon InChIKey InChIKey=GUDHMDVRURNAHL-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 52.83 ChemAxon Polarizability 20.4 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.4 ChemAxon pKa (strongest basic) 9.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11310031 PubChem Substance 46508579 PDB IGL "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Indoles Imidazolyl Carboxylic Acids and Derivatives Anilines Imidazolinones Primary Aromatic Amines Substituted Pyrroles Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Alcohols Polyamines Carboxamidines Carboxylic Acids Enolates Monoalkylamines imidazolyl carboxylic acid derivative aniline benzene imidazolinone primary aromatic amine substituted pyrrole pyrrole tertiary carboxylic acid amide tertiary amine secondary alcohol carboxamide group amidine enolate carboxylic acid amidine polyamine carboxylic acid amine primary aliphatic amine primary amine alcohol organonitrogen compound logP -0.62 ALOGPS logS -3.2 ALOGPS Water Solubility 2.11e-01 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name 2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid ChemAxon Traditional IUPAC Name [(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxoimidazol-1-yl]acetic acid ChemAxon Molecular Weight 357.3639 ChemAxon Monoisotopic Weight 357.143704121 ChemAxon SMILES C[C@@H](O)[C@H](N)C1=N\C(=C/C2=CNC3=C2C(N)=CC=C3)C(=O)N1CC(O)=O ChemAxon Molecular Formula C17H19N5O4 ChemAxon InChI InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1 ChemAxon InChIKey InChIKey=JUWJATLABHTRDF-JURWUIOISA-N ChemAxon Polar Surface Area (PSA) 158.03 ChemAxon Refractivity 95.69 ChemAxon Polarizability 36.62 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.76 ChemAxon pKa (strongest basic) 7.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936180 PubChem Substance 46505368 PDB 5ZA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoxazoles Polyamines Enolates Carboxylic Acid Salts azole isoxazole carboxylic acid salt polyamine enolate amine organonitrogen compound (S)-2-Amino-3-(3-Hydroxy-5-Tert-Butyl-Isoxazol-4-Yl)Propionic Acid logP -0.32 ALOGPS logS -2.9 ALOGPS Water Solubility 4.19e-01 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2R)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate ChemAxon Traditional IUPAC Name (S)-atpa ChemAxon Molecular Weight 227.2371 ChemAxon Monoisotopic Weight 227.103181978 ChemAxon SMILES CC(C)(C)C1=C(C[C@@H]([NH3+])C([O-])=O)C([O-])=NO1 ChemAxon Molecular Formula C10H15N2O4 ChemAxon InChI InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m1/s1 ChemAxon InChIKey InChIKey=PIXJURSCCVBKRF-ZCFIWIBFSA-M ChemAxon Polar Surface Area (PSA) 116.86 ChemAxon Refractivity 90.08 ChemAxon Polarizability 22.29 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.98 ChemAxon pKa (strongest basic) 8.89 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936640 PubChem Substance 46506972 PDB CE2 BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component membrane component cell function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity process ion transport process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Ketones Polyamines Enolates Thioethers Carboxylic Acids Monoalkylamines ketone carboxylic acid enolate polyamine thioether amine primary amine primary aliphatic amine organonitrogen compound carbonyl group logP -2.1 ALOGPS logS -1.1 ALOGPS Water Solubility 1.49e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name S-acetonylcysteine ChemAxon Molecular Weight 177.221 ChemAxon Monoisotopic Weight 177.045963913 ChemAxon SMILES CC(=O)CSC[C@H](N)C(O)=O ChemAxon Molecular Formula C6H11NO3S ChemAxon InChI InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=BYMSHHJFWDLNBG-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 42.66 ChemAxon Polarizability 17.76 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.16 ChemAxon pKa (strongest basic) 8.93 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753922 PubChem Substance 46505338 PDB CSA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Medium-chain Keto Acids and Derivatives Amino Fatty Acids Ketones Polyamines Carboxylic Acids Enolates Monoalkylamines ketone enolate carboxylic acid polyamine amine primary amine primary aliphatic amine organonitrogen compound carbonyl group logP -2.5 ALOGPS logS -0.2 ALOGPS Water Solubility 9.16e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R)-2-amino-5-oxohexanoic acid ChemAxon Traditional IUPAC Name 5-oxo-L-norleucine ChemAxon Molecular Weight 145.1564 ChemAxon Monoisotopic Weight 145.073893223 ChemAxon SMILES CC(=O)CC[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H11NO3 ChemAxon InChI InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1 ChemAxon InChIKey InChIKey=KSIJECNNZVKMJG-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 34.84 ChemAxon Polarizability 14.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.25 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 28125466 PubChem Substance 46509131 PDB ONL BE0002042 Amidophosphoribosyltransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Amidophosphoribosyltransferase Nucleotide transport and metabolism 5-phospho-beta-D-ribosylamine + diphosphate + L-glutamate = L-glutamine + 5-phospho-alpha-D-ribose 1-diphosphate + H(2)O purF None 5.18 56489.0 Escherichia coli (strain K12) GenBank Gene Database X12423 GenBank Protein Database 42593 UniProtKB P0AG16 UniProt Accession PUR1_ECOLI ATASE EC 2.4.2.14 Glutamine phosphoribosylpyrophosphate amidotransferase GPATase >Amidophosphoribosyltransferase MCGIVGIAGVMPVNQSIYDALTVLQHRGQDAAGIITIDANNCFRLRKANGLVSDVFEARH MQRLQGNMGIGHVRYPTAGSSSASEAQPFYVNSPYGITLAHNGNLTNAHELRKKLFEEKR RHINTTSDSEILLNIFASELDNFRHYPLEADNIFAAIAATNRLIRGAYACVAMIIGHGMV AFRDPNGIRPLVLGKRDIDENRTEYMVASESVALDTLGFDFLRDVAPGEAIYITEEGQLF TRQCADNPVSNPCLFEYVYFARPDSFIDKISVYSARVNMGTKLGEKIAREWEDLDIDVVI PIPETSCDIALEIARILGKPYRQGFVKNRYVGRTFIMPGQQLRRKSVRRKLNANRAEFRD KNVLLVDDSIVRGTTSEQIIEMAREAGAKKVYLASAAPEIRFPNVYGIDMPSATELIAHG REVDEIRQIIGADGLIFQDLNDLIDAVRAENPDIQQFECSVFNGVYVTKDVDQGYLDFLD TLRNDDAKAVQRQNEVENLEMHNEG >1518 bp ATGTGCGGTATTGTCGGTATCGCCGGTGTTATGCCGGTTAACCAGTCGATTTATGATGCC TTAACGGTGCTTCAGCATCGCGGTCAGGATGCCGCCGGCATCATCACCATAGATGCCAAT AACTGCTTCCGTTTGCGTAAAGCGAACGGGCTGGTGAGCGATGTATTTGAAGCTCGCCAT ATGCAGCGTTTGCAGGGCAATATGGGCATTGGTCATGTGCGTTACCCCACGGCTGGCAGC TCCAGCGCCTCTGAAGCGCAGCCGTTTTACGTTAACTCCCCGTATGGCATTACGCTTGCC CACAACGGCAATCTGACCAACGCTCACGAGTTGCGTAAAAAACTGTTTGAAGAAAAACGC CGCCACATCAACACCACTTCCGACTCGGAAATTCTGCTTAATATCTTCGCCAGCGAGCTG GACAACTTCCGCCACTACCCGCTGGAAGCCGACAATATTTTCGCTGCCATTGCTGCCACA AACCGCTTAATCCGCGGCGCGTATGCCTGTGTGGCGATGATTATCGGCCACGGTATGGTT GCTTTCCGCGATCCAAACGGGATTCGTCCGCTGGTACTGGGAAAACGTGATATTGACGAG AACCGTACAGAATATATGGTCGCTTCCGAAAGCGTAGCGCTCGATACGCTGGGCTTTGAT TTCCTGCGTGACGTCGCGCCGGGCGAAGCGATTTACATCACTGAAGAAGGGCAGTTGTTT ACCCGTCAATGTGCTGACAATCCGGTCAGCAATCCGTGCCTGTTTGAGTATGTATACTTT GCCCGCCCGGACTCGTTTATCGACAAAATTTCCGTTTACAGCGCGCGTGTGAATATGGGC ACGAAACTGGGCGAGAAAATTGCCCGCGAATGGGAAGATCTGGATATCGACGTGGTGATC CCGATCCCAGAAACCTCGTGTGATATCGCGCTGGAAATTGCTCGTATTCTGGGCAAACCG TACCGCCAGGGCTTCGTTAAAAACCGCTATGTTGGCCGCACCTTTATCATGCCGGGCCAG CAGCTGCGTCGTAAGTCCGTGCGCCGTAAACTGAATGCCAACCGCGCCGAGTTCCGCGAT AAAAACGTCCTGCTGGTCGACGACTCCATCGTCCGTGGCACCACTTCTGAGCAGATTATC GAGATGGCACGCGAACGCGGAGCGAAGAAAGTGTACCTCGCTTCTGCGGCACCGGAAATT CGCTTCCCGAACGTTTATGGTATTGATATGCCGAGCGCCACGGAACTGATCGCTCACGGT CGCGAAGTTGATGAAATTCGCCAGATCATCGGTGCTGACGGGTTGATTTTCCAGGATCTG AACGATCTGATCGACGCCGTTCGCGCTGAAAATCCGGATATCCAGCAGTTTGAATGCTCG GTGTTCAACGGCGTCTACGTCACCAAAGATGTTGATCAGGGCTACCTCGATTTCCTCGAT ACGTTACGTAATGATGACGCCAAAGCAGTGCAACGTCAGAACGAAGTGGAAAATCTCGAA ATGCATAACGAAGGATGA PF00156 Pribosyltran PF00310 GATase_2 function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function amidophosphoribosyltransferase activity function catalytic activity process purine base biosynthesis process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process nucleobase metabolism process purine base metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Organic Disulfides Polyamines Enolates Carboxylic Acids Monoalkylamines organic disulfide polyamine enolate carboxylic acid primary amine amine organonitrogen compound primary aliphatic amine logP -2.1 ALOGPS logS -0.94 ALOGPS Water Solubility 1.93e+01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2S)-2-amino-3-(methyldisulfanyl)propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(methyldisulfanyl)propanoic acid ChemAxon Molecular Weight 167.25 ChemAxon Monoisotopic Weight 167.007469917 ChemAxon SMILES CSSC[C@@H](N)C(O)=O ChemAxon Molecular Formula C4H9NO2S2 ChemAxon InChI InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 ChemAxon InChIKey InChIKey=PYFNLWPQPNXHCS-GSVOUGTGSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 41.01 ChemAxon Polarizability 16.11 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.15 ChemAxon pKa (strongest basic) 9.04 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46186614 PubChem Substance 46507768 ChemSpider 2600220 PDB SCH BE0001539 Endoglucanase G Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Endoglucanase G Involved in endoglucanase activity The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes:(1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the nonreducing end of the cellulose polymer chain; (3) Beta-1,4- glucosidases which hydrolyze the cellobiose and other short cello- oligosaccharides to glucose celCCG Cytoplasmic None 5.2 79886.0 Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) GenBank Gene Database M87018 GenBank Protein Database 551774 UniProtKB P37700 UniProt Accession GUNG_CLOCE Cellulase G EC 3.2.1.4 EGCCG Endo-1,4-beta-glucanase G Endoglucanase G precursor >Endoglucanase G precursor MLKTKRKLTKAIGVALSISILSSLVSFIPQTNTYAAGTYNYGEALQKSIMFYEFQRSGDL PADKRDNWRDDSGMKDGSDVGVDLTGGWYDAGDHVKFNLPMSYTSAMLAWSLYEDKDAYD KSGQTKYIMDGIKWANDYFIKCNPTPGVYYYQVGDGGKDHSWWGPAEVMQMERPSFKVDA SKPGSAVCASTAASLASAAVVFKSSDPTYAEKCISHAKNLFDMADKAKSDAGYTAASGYY SSSSFYDDLSWAAVWLYLATNDSTYLDKAESYVPNWGKEQQTDIIAYKWGQCWDDVHYGA ELLLAKLTNKQLYKDSIEMNLDFWTTGVNGTRVSYTPKGLAWLFQWGSLRHATTQAFLAG VYAEWEGCTPSKVSVYKDFLKSQIDYALGSTGRSFVVGYGVNPPQHPHHRTAHGSWTDQM TSPTYHRHTIYGALVGGPDNADGYTDEINNYVNNEIACDYNAGFTGALAKMYKHSGGDPI PNFKAIEKITNDEVIIKAGLNSTGPNYTEIKAVVYNQTGWPARVTDKISFKYFMDLSEIV AAGIDPLSLVTSSNYSEGKNTKVSGVLPWDVSNNVYYVNVDLTGENIYPGGQSACRREVQ FRIAAPQGRRYWNPKNDFSYDGLPTTSTVNTVTNIPVYDNGVKVFGNEPAGGSENPDPEI LYGDVNSDKNVDALDFAALKKYLLGGTSSIDVKAADTYKDGNIDAIDMATLKKYLLGTIT QLPQG >2178 bp TTGCTTAAGACTAAAAGAAAATTGACAAAAGCAATCGGTGTTGCATTATCGATTTCAATA TTATCTTCGCTAGTATCGTTTATACCTCAAACAAATACATATGCAGCAGGAACATATAAC TATGGAGAAGCATTACAGAAATCAATAATGTTCTATGAATTCCAGCGTTCGGGAGATCTT CCGGCTGATAAACGTGACAACTGGAGAGACGATTCCGGTATGAAAGACGGTTCTGATGTA GGAGTTGATCTTACAGGAGGATGGTACGATGCAGGTGACCATGTGAAATTTAATCTACCT ATGTCATATACATCTGCAATGCTTGCATGGTCCTTATATGAGGATAAGGATGCTTATGAT AAGAGCGGTCAGACAAAATATATAATGGACGGTATAAAATGGGCTAATGATTATTTTATT AAATGTAATCCGACACCCGGTGTATATTATTACCAAGTAGGAGACGGCGGAAAGGACCAC TCTTGGTGGGGCCCTGCGGAAGTAATGCAGATGGAAAGACCGTCTTTTAAGGTTGACGCT TCTAAGCCCGGTTCTGCAGTATGTGCTTCCACTGCAGCTTCTCTGGCATCTGCAGCAGTA GTCTTTAAATCCAGTGATCCTACTTATGCAGAAAAGTGCATAAGCCATGCAAAGAACCTG TTTGATATGGCTGACAAAGCAAAGAGTGATGCTGGTTATACTGCGGCTTCAGGCTACTAC AGCTCAAGCTCATTTTACGATGATCTCTCATGGGCTGCAGTATGGTTATATCTTGCTACA AATGACAGTACATATTTAGACAAAGCAGAATCCTATGTACCGAATTGGGGTAAAGAACAG CAGACAGATATTATCGCCTACAAGTGGGGACAGTGCTGGGATGATGTTCATTATGGTGCT GAGCTTCTTCTTGCAAAGCTTACAAACAAACAATTGTATAAGGATAGTATAGAAATGAAC CTTGACTTCTGGACAACTGGTGTTAACGGAACACGTGTTTCTTACACGCCAAAGGGTTTG GCGTGGCTATTCCAATGGGGTTCATTAAGACATGCTACAACTCAGGCTTTTTTAGCCGGT GTTTATGCAGAGTGGGAAGGCTGTACGCCATCCAAAGTATCTGTATATAAGGATTTCCTC AAGAGTCAAATTGATTATGCACTTGGCAGTACCGGAAGAAGTTTTGTTGTCGGATATGGA GTAAATCCTCCTCAACATCCTCATCACAGAACTGCTCACGGTTCATGGACAGATCAAATG ACTTCACCAACATACCACAGGCATACTATTTATGGTGCGTTGGTAGGAGGACCGGATAAT GCAGATGGCTATACTGATGAAATAAACAATTATGTCAATAATGAAATAGCCTGCGATTAT AATGCCGGATTTACAGGTGCACTTGCAAAAATGTACAAGCATTCTGGCGGAGATCCGATT CCAAACTTCAAGGCTATCGAAAAAATAACCAACGATGAAGTTATTATAAAGGCAGGTTTG AATTCAACTGGCCCTAACTACACTGAAATCAAGGCTGTTGTTTATAACCAGACAGGATGG CCTGCAAGAGTTACGGACAAGATATCATTTAAATATTTTATGGACTTGTCTGAAATTGTA GCAGCAGGAATTGATCCTTTAAGCCTTGTAACAAGTTCAAATTATTCTGAAGGTAAGAAT ACTAAGGTTTCCGGTGTGTTGCCATGGGATGTTTCAAATAATGTTTACTATGTAAATGTT GATTTGACAGGAGAAAATATCTACCCAGGCGGTCAGTCTGCGTGCAGACGAGAAGTTCAG TTCAGAATTGCCGCACCACAGGGAAGAAGATATTGGAATCCGAAAAATGATTTCTCATAT GATGGATTACCAACCACCAGTACTGTAAATACGGTTACCAACATACCTGTTTATGATAAC GGCGTAAAAGTATTTGGTAACGAACCCGCAGGTGGATCGGAAAACCCTGATCCTGAAATC TTGTATGGAGACGTAAACAGCGACAAAAATGTAGATGCATTGGACTTTGCTGCATTGAAG AAATATTTACTTGGAGGCACTTCCAGCATAGATGTTAAGGCTGCAGATACATACAAGGAT GGGAATATTGACGCTATAGATATGGCTACCTTGAAGAAGTATTTATTGGGAACAATCACC CAATTACCTCAAGGCTAA PF00404 Dockerin_1 PF00942 CBM_3 PF00759 Glyco_hydro_9 function catalytic activity function hydrolase activity function ion binding function cation binding function calcium ion binding function hydrolase activity, acting on glycosyl bonds function binding function hydrolase activity, hydrolyzing O-glycosyl compounds process physiological process process polysaccharide metabolism process polysaccharide catabolism process metabolism process macromolecule metabolism process carbohydrate metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Organic Disulfides Polyols Primary Alcohols Polyamines Enolates Carboxylic Acids Monoalkylamines organic disulfide polyol polyamine enolate primary alcohol carboxylic acid amine primary aliphatic amine alcohol organonitrogen compound primary amine logP -2.5 ALOGPS logS -0.74 ALOGPS Water Solubility 3.60e+01 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2R)-2-amino-3-[(2-hydroxyethyl)disulfanyl]propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-[(2-hydroxyethyl)disulfanyl]propanoic acid ChemAxon Molecular Weight 197.276 ChemAxon Monoisotopic Weight 197.018034603 ChemAxon SMILES N[C@@H](CSSCCO)C(O)=O ChemAxon Molecular Formula C5H11NO3S2 ChemAxon InChI InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=YPUBRSXDQSFQBA-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 47.38 ChemAxon Polarizability 19.35 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.04 ChemAxon pKa (strongest basic) 9.04 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 170018 PubChem Substance 46504681 PDB CME BE0001845 Serpin B5 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Serpin B5 Involved in serine-type endopeptidase inhibitor activity Tumor suppressor. It blocks the growth, invasion, and metastatic properties of mammary tumors. As it does not undergo the S (stressed) to R (relaxed) conformational transition characteristic of active serpins, it exhibits no serine protease inhibitory activity SERPINB5 18q21.3 Secreted protein; extracellular space None 5.91 42139.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8949 GenAtlas SERPINB5 GeneCards SERPINB5 GenBank Gene Database U04313 GenBank Protein Database 453369 UniProtKB P36952 UniProt Accession SPB5_HUMAN Maspin Protease inhibitor 5 Serpin B5 precursor >Serpin B5 precursor MDALQLANSAFAVDLFKQLCEKEPLGNVLFSPICLSTSLSLAQVGAKGDTANEIGQVLHF ENVKDIPFGFQTVTSDVNKLSSFYSLKLIKRLYVDKSLNLSTEFISSTKRPYAKELETVD FKDKLEETKGQINNSIKDLTDGHFENILADNSVNDQTKILVVNAAYFVGKWMKKFPESET KECPFRLNKTDTKPVQMMNMEATFCMGNIDSINCKIIELPFQNKHLSMFILLPKDVEDES TGLEKIEKQLNSESLSQWTNPSTMANAKVKLSIPKFKVEKMIDPKACLENLGLKHIFSED TSDFSGMSETKGVALSNVIHKVCLEITEDGGDSIEVPGARILQHKDELNADHPFIYIIRH NKTRNIIFFGKFCSP >1128 bp ATGGATGCCCTGCAACTAGCAAATTCGGCTTTTGCCGTTGATCTGTTCAAACAACTATGT GAAAAGGAGCCACTGGGCAATGTCCTCTTCTCTCCAATCTGTCTCTCCACCTCTCTGTCA CTTGCTCAAGTGGGTGCTAAAGGTGACACTGCAAATGAAATTGGACAGGTTCTTCATTTT GAAAATGTCAAAGATATACCCTTTGGATTTCAAACAGTAACATCGGATGTAAACAAACTT AGTTCCTTTTACTCACTGAAACTAATCAAGCGGCTCTACGTAGACAAATCTCTGAATCTT TCTACAGAGTTCATCAGCTCTACGAAGAGACCCTATGCAAAGGAATTGGAAACTGTTGAC TTCAAAGATAAATTGGAAGAAACGAAAGGTCAGATCAACAACTCAATTAAGGATCTCACA GATGGCCACTTTGAGAACATTTTAGCTGACAACAGTGTGAACGACCAGACCAAAATCCTT GTGGTTAATGCTGCCTACTTTGTTGGCAAGTGGATGAAGAAATTTCCTGAATCAGAAACA AAAGAATGTCCTTTCAGACTCAACAAGACAGACACCAAACCAGTGCAGATGATGAACATG GAGGCCACGTTCTGTATGGGAAACATTGACAGTATCAATTGTAAGATCATAGAGCTTCCT TTTCAAAATAAGCATCTCAGCATGTTCATCCTACTACCCAAGGATGTGGAGGATGAGTCC ACAGGCTTGGAGAAGATTGAAAAACAACTCAACTCAGAGTCACTGTCACAGTGGACTAAT CCCAGCACCATGGCCAATGCCAAGGTCAAACTCTCCATTCCAAAATTTAAGGTGGAAAAG ATGATTGATCCCAAGGCTTGTCTGGAAAATCTAGGGCTGAAACATATCTTCAGTGAAGAC ACATCTGATTTCTCTGGAATGTCAGAGACCAAGGGAGTGGCCCTATCAAATGTTATCCAC AAAGTGTGCTTAGAAATAACTGAAGATGGTGGGGATTCCATAGAGGTGCCAGGAGCACGG ATCCTGCAGCACAAGGATGAATTGAATGCTGACCATCCCTTTATTTACATCATCAGGCAC AACAAAACTCGAAACATCATTTTCTTTGGCAAATTCTGTTCTCCTTAA PF00079 Serpin function enzyme regulator activity function enzyme inhibitor activity function protease inhibitor activity function endopeptidase inhibitor activity function serine-type endopeptidase inhibitor activity BE0003322 dTDP-4-dehydrorhamnose 3,5-epimerase Mycobacterium tuberculosis unknown dTDP-4-dehydrorhamnose 3,5-epimerase Involved in dTDP-4-dehydrorhamnose 3,5-epimerase activity dTDP-4-dehydro-6-deoxy-D-glucose = dTDP-4- dehydro-6-deoxy-L-mannose rmlC None 4.74 22314.0 Mycobacterium tuberculosis GenBank Gene Database BX842583 UniProtKB O06330 UniProt Accession RMLC_MYCTU DTDP-4-dehydrorhamnose 3,5-epimerase DTDP-4-KETO-6-DEOXYGLUCOSE 3,5-EPIMERASE DTDP-L-RHAMNOSE SYNTHETASE EC 5.1.3.13 THYMIDINE DIPHOSPHO-4- KETO-RHAMNOSE 3,5-EPIMERASE >DTDP-4-DEHYDRORHAMNOSE 3,5-EPIMERASE RMLC MKARELDVPGAWEITPTIHVDSRGLFFEWLTDHGFRAFAGHSLDVRQVNCSVSSAGVLRG LHFAQLPPSQAKYVTCVSGSVFDVVVDIREGSPTFGRWDSVLLDDQDRRTIYVSEGLAHG FLALQDNSTVMYLCSAEYNPQREHTICATDPTLAVDWPLVDGAAPSLSDRDAAAPSFEDV RASGLLPRWEQTQRFIGEMRGT >609 bp ATGAAAGCACGCGAACTCGACGTCCCCGGCGCCTGGGAGATTACCCCGACCATCCATGTC GATTCCCGCGGACTGTTCTTCGAATGGCTTACCGATCATGGGTTCCGCGCATTCGCAGGT CACAGTTTGGACGTCCGGCAAGTGAACTGCTCGGTGTCATCGGCCGGTGTGCTGCGCGGC CTGCACTTTGCCCAGTTGCCGCCGAGCCAGGCCAAGTATGTGACCTGCGTTTCCGGCTCG GTGTTCGATGTCGTCGTCGACATCCGAGAGGGCTCACCGACATTCGGCCGATGGGACTCG GTGCTGCTCGACGACCAAGACCGTAGGACGATCTACGTCTCCGAAGGCCTAGCGCACGGC TTCCTTGCACTGCAAGACAATTCGACGGTGATGTACTTGTGCTCGGCGGAATACAATCCG CAGCGCGAGCACACCATCTGCGCCACAGATCCGACGTTGGCGGTCGATTGGCCGCTGGTC GATGGCGCTGCCCCCAGCCTGTCCGACCGTGATGCCGCTGCGCCCAGCTTCGAGGATGTG CGCGCGTCTGGCCTGCTGCCCAGGTGGGAACAGACGCAGCGGTTCATTGGGGAGATGCGC GGCACCTAG PF00908 dTDP_sugar_isom function isomerase activity function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives function dTDP-4-dehydrorhamnose 3,5-epimerase activity function catalytic activity process metabolism process macromolecule metabolism process macromolecule biosynthesis process carbohydrate biosynthesis process polysaccharide biosynthesis process lipopolysaccharide biosynthesis process physiological process BE0003323 Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B Human unknown Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B Involved in catalytic activity Has a preference for cGMP as a substrate PDE1B 12q13 Cytoplasm None 5.22 61380.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8775 GenAtlas PDE1B GenBank Gene Database U56976 UniProtKB Q01064 UniProt Accession PDE1B_HUMAN 63 kDa Cam-PDE Cam-PDE 1B EC 3.1.4.17 >Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B MELSPRSPPEMLEESDCPSPLELKSAPSKKMWIKLRSLLRYMVKQLENGEINIEELKKNL EYTASLLEAVYIDETRQILDTEDELQELRSDAVPSEVRDWLASTFTQQARAKGRRAEEKP KFRSIVHAVQAGIFVERMFRRTYTSVGPTYSTAVLNCLKNLDLWCFDVFSLNQAADDHAL RTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLL RTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSV FRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPK ALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQS QIGFIDFIVEPTFSVLTDVAEKSVQPLADEDSKSKNQPSFQWRQPSLDVEVGDPNPDVVS FRSTWVKRIQENKQKWKERAASGITNQMSIDELSPCEEEAPPSPAEDEHNQNGNLD >1611 bp ATGGAGCTGTCCCCCCGCAGTCCTCCGGAGATGCTGGAGGAGTCGGATTGCCCGTCACCC CTGGAGCTGAAGTCAGCCCCCAGCAAGAAGATGTGGATTAAGCTTCGGTCTCTGCTGCGC TACATGGTGAAGCAGTTGGAGAATGGGGAGATAAACATTGAGGAGCTGAAGAAAAATCTG GAGTACACAGCTTCTCTGCTGGAAGCCGTCTACATAGATGAGACACGGCAAATCTTGGAC ACGGAGGACGAGCTGCAGGAGCTGCGGTCAGATGCCGTGCCTTCGGAGGTGCGGGACTGG CTGGCCTCCACCTTCACCCAGCAGGCCCGGGCCAAAGGCCGCCGAGCAGAGGAGAAGCCC AAGTTCCGAAGCATTGTGCACGCTGTGCAGGCTGGGATCTTCGTGGAACGGATGTTCCGG AGAACATACACCTCTGTGGGCCCCACTTACTCTACTGCGGTTCTCAACTGTCTCAAGAAC CTGGATCTCTGGTGCTTTGATGTCTTTTCCTTGAACCAGGCAGCAGATGACCATGCCCTG AGGACCATTGTTTTTGAGTTGCTGACTCGGCATAACCTCATCAGCCGCTTCAAGATTCCC ACTGTGTTTTTGATGAGTTTCCTGGATGCCTTGGAGACAGGCTATGGGAAGTACAAGAAT CCTTACCACAACCAGATCCACGCAGCCGATGTTACCCAGACAGTCCATTGCTTCTTGCTC CGCACAGGGATGGTGCACTGCCTGTCGGAGATTGAGCTCCTGGCCATCATCTTTGCTGCA GCTATCCATGATTATGAGCACACGGGCACTACCAACAGCTTCCACATCCAGACCAAGTCA GAATGTGCCATCGTGTACAATGATCGTTCAGTGCTGGAGAATCACCACATCAGCTCTGTT TTCCGATTGATGCAGGATGATGAGATGAACATTTTCATCAACCTCACCAAGGATGAGTTT GTAGAACTCCGAGCCCTGGTCATTGAGATGGTGTTGGCCACAGACATGTCCTGCCATTTC CAGCAAGTGAAGACCATGAAGACAGCCTTGCAACAGCTGGAGAGGATTGACAAGCCCAAG GCCCTGTCTCTACTGCTCCATGCTGCTGACATCAGCCACCCAACCAAGCAGTGGTTGGTC CACAGCCGTTGGACCAAGGCCCTCATGGAGGAATTCTTCCGTCAGGGTGACAAGGAGGCA GAGTTGGGCCTGCCCTTTTCTCCACTCTGTGACCGCACTTCCACTCTAGTGGCACAGTCT CAGATAGGGTTCATCGACTTCATTGTGGAGCCCACATTCTCTGTGCTGACTGACGTGGCA GAGAAGAGTGTTCAGCCCCTGGCGGATGAGGACTCCAAGTCTAAAAACCAGCCCAGCTTT CAGTGGCGCCAGCCCTCTCTGGATGTGGAAGTGGGAGACCCCAACCCTGATGTGGTCAGC TTTCGTTCCACCTGGGTCAAGCGCATTCAGGAGAACAAGCAGAAATGGAAGGAACGGGCA GCAAGTGGCATCACCAACCAGATGTCCATTGACGAGCTGTCCCCCTGTGAAGAAGAGGCC CCCCCATCCCCTGCCGAAGATGAACACAACCAGAATGGGAATCTGGATTAG PF00233 PDEase_I PF08499 PDEase_I_N function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric diester hydrolase activity function cyclic-nucleotide phosphodiesterase activity function 3',5'-cyclic-nucleotide phosphodiesterase activity function catalytic activity function hydrolase activity process cellular process process cell communication process signal transduction BE0004579 Sorting nexin-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Sorting nexin-3 SNX3 Human UniProtKB O60493 UniProt Accession SNX3_HUMAN BE0003324 Transcription antiterminator LicT Bacillus subtilis (strain 168) unknown Transcription antiterminator LicT Involved in RNA binding Mediates positive regulation of the glucanase operon (licST) by functioning as an antiterminator factor of transcription. Prevents termination at terminator lic-t licT Cytoplasmic None 6.25 32318.0 Bacillus subtilis (strain 168) GenBank Gene Database Z28340 UniProtKB P39805 UniProt Accession LICT_BACSU >Transcription antiterminator licT MKIAKVINNNVISVVNEQGKELVVMGRGLAFQKKSGDDVDEARIEKVFTLDNKDVSEKFK TLLYDIPIECMEVSEEIISYAKLQLGKKLNDSIYVSLTDHINFAIQRNQKGLDIKNALLW ETKRLYKDEFAIGKEALVMVKNKTGVSLPEDEAGFIALHIVNAELNEEMPNIINITKVMQ EILSIVKYHFKIEFNEESLHYYRFVTHLKFFAQRLFNGTHMESQDDFLLDTVKEKYHRAY ECTKKIQTYIEREYEHKLTSDELLYLTIHIERVVKQA >834 bp ATGAAAATTGCGAAGGTGATCAACAATAATGTGATCAGCGTGGTCAATGAACAGGGGAAA GAATTGGTCGTCATGGGCAGGGGGCTCGCGTTTCAGAAAAAGTCCGGCGATGATGTCGAT GAAGCCCGCATTGAGAAAGTGTTCACGCTCGATAACAAGGATGTATCAGAAAAGTTCAAA ACCCTTTTGTATGATATACCGATCGAGTGTATGGAAGTATCCGAAGAGATTATCAGCTAC GCAAAATTACAGCTCGGCAAAAAGCTCAACGACAGCATCTATGTGTCGCTGACCGACCAT ATTAACTTTGCCATCCAGCGCAACCAGAAAGGGCTTGATATCAAAAACGCCTTGCTGTGG GAAACAAAACGGCTCTACAAAGACGAATTTGCGATCGGCAAAGAAGCGTTGGTTATGGTA AAAAACAAGACTGGTGTGTCTCTGCCAGAGGATGAAGCAGGCTTTATTGCTCTGCATATT GTAAATGCCGAGCTGAATGAAGAGATGCCCAATATTATCAACATTACAAAAGTCATGCAA GAGATTTTGAGTATTGTAAAATACCATTTTAAGATTGAATTCAACGAAGAATCGCTTCAC TATTATCGGTTCGTCACCCACTTAAAGTTTTTCGCGCAGCGTCTATTTAACGGCACTCAC ATGGAAAGCCAAGACGATTTTTTGCTGGATACAGTGAAAGAAAAGTATCATCGCGCGTAT GAATGCACGAAGAAAATCCAAACCTACATTGAGCGGGAGTATGAGCACAAGCTCACAAGT GACGAGCTGCTGTATTTAACCATTCACATAGAAAGGGTAGTTAAACAAGCATAA PF03123 CAT_RBD PF00874 PRD function binding function nucleic acid binding function RNA binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process positive regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process BE0002654 Cytohesin-2 Human unknown Cytohesin-2 Involved in ARF guanyl-nucleotide exchange factor activity Promotes guanine-nucleotide exchange on ARF1, ARF3 and ARF6. Promotes the activation of ARF through replacement of GDP with GTP CYTH2 19q13.3 None 5.21 46547.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9502 GenAtlas PSCD2 GenBank Gene Database X99753 UniProtKB Q99418 UniProt Accession CYH2_HUMAN ARF exchange factor ARF nucleotide-binding site opener PH, SEC7 and coiled-coil domain-containing protein 2 Protein ARNO >Cytohesin-2 MEDGVYEPPDLTPEERMELENIRRRKQELLVEIQRLREELSEAMSEVEGLEANEGSKTLQ RNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKGEGLNKTAIGDYLGEREE LNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRLPGEAQKIDRMMEAFAQRYCLCNPGVFQ STDTCYVLSFAVIMLNTSLHNPNVRDKPGLERFVAMNRGINEGGDLPEELLRNLYDSIRN EPFKIPEDDGNDLTHTFFNPDREGWLLKLGGGRVKTWKRRWFILTDNCLYYFEYTTDKEP RGIIPLENLSIREVDDPRKPNCFELYIPNNKGQLIKACKTEADGRVVEGNHMVYRISAPT QEEKDEWIKSIQAAVSVDPFYEMLAARKKRISVKKKQEQP >1200 bp ATGGAGGACGGCGTTTATGAACCCCCAGACCTGACTCCGGAGGAGCGGATGGAGCTGGAG AACATCCGGCGGCGGAAGCAGGAGCTGCTGGTGGAGATTCAGCGCCTGCGGGAGGAGCTC AGTGAAGCCATGAGCGAGGTGGAGGGGCTGGAGGCCAATGAGGGCAGTAAGACCTTGCAA CGGAACCGGAAGATGGCAATGGGCAGGAAGAAGTTCAACATGGACCCCAAGAAGGGGATC CAGTTCTTGGTGGAGAATGAACTGCTGCAGAACACACCCGAGGAGATCGCCCGCTTCCTG TACAAGGGCGAGGGGCTGAACAAGACAGCCATCGGGGACTACCTGGGGGAGAGGGAAGAA CTGAACCTGGCAGTGCTCCATGCTTTTGTGGATCTGCATGAGTTCACCGACCTCAATCTG GTGCAGGCCCTCAGGCAGTTTCTATGGAGCTTTCGCCTACCCGGAGAGGCCCAGAAAATT GACCGGATGATGGAGGCCTTCGCCCAGCGATACTGCCTGTGCAACCCTGGGGTTTTCCAG TCCACAGACACGTGCTATGTGCTGTCCTTCGCCGTCATCATGCTCAACACCAGTCTCCAC AATCCCAATGTCCGGGACAAGCCGGGCCTGGAGCGCTTTGTGGCCATGAACCGGGGCATC AACGAGGGCGGGGACCTGCCTGAGGAGCTGCTCAGGAACCTGTACGACAGCATCCGAAAT GAGCCCTTCAAGATTCCTGAGGATGACGGGAATGACCTGACCCACACCTTCTTCAACCCG GACCGGGAGGGCTGGCTCCTGAAGCTGGGGGGCCGGGTGAAAACGTGGAAGCGGCGCTGG TTTATCCTCACAGACAACTGCCTCTACTACTTTGAGTACACCACGGACAAGGAGCCCCGA GGAATCATCCCCCTGGAGAATCTGAGCATCCGAGAGGTGGACGACCCCCGGAAACCGAAC TGCTTTGAACTTTACATCCCCAACAACAAGGGGCAGCTCATCAAAGCCTGCAAAACTGAG GCGGACGGCCGAGTGGTGGAGGGAAACCACATGGTGTACCGGATCTCGGCCCCCACGCAG GAGGAGAAGGACGAGTGGATCAAGTCCATCCAGGCGGCTGTGAGTGTGGACCCCTTCTAT GAGATGCTGGCAGCGAGAAAGAAGCGGATTTCAGTCAAGAAGAAGCAGGAGCAGCCCTGA PF00169 PH PF01369 Sec7 BE0001438 Thymidylate synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis BE0000487 cAMP-specific 3',5'-cyclic phosphodiesterase 4B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown cAMP-specific 3',5'-cyclic phosphodiesterase 4B Involved in cAMP phosphodiesterase activity May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents PDE4B 1p31 Cytoplasmic None 4.89 83344.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8781 GenAtlas PDE4B GeneCards PDE4B GenBank Gene Database L20966 GenBank Protein Database 347122 UniProtKB Q07343 UniProt Accession PDE4B_HUMAN DPDE4 EC 3.1.4.17 PDE32 >cAMP-specific 3',5'-cyclic phosphodiesterase 4B MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNLQLPPLSQRQS ERARTPEGDGISRPTTLPLTTLPSIAITTVSQECFDVENGPSPGRSPLDPQASSSAGLVL HATFPGHSQRRESFLYRSDSDYDLSPKAMSRNSSLPSEQHGDDLIVTPFAQVLASLRSVR NNFTILTNLHGTSNKRSPAASQPPVSRVNPQEESYQKLAMETLEELDWCLDQLETIQTYR SVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDKQNDVEIPSPTQKDREKKK KQQLMTQISGVKKLMHSSSLNNTSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSH NRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHV LLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHL AVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTS SGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEI SPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQSP SPPLDEQNRDCQGLMEKFQFELTLDEEDSEGPEKEGEGHSYFSSTKTLCVIDPENRDSLG ETDIDIATEDKSPVDT >2211 bp ATGAAGAAAAGCAGGAGTGTGATGACGGTGATGGCTGATGATAATGTTAAAGATTATTTT GAATGTAGCTTGAGTAAATCCTACAGTTCTTCCAGTAACACACTTGGGATCGACCTCTGG AGAGGGAGAAGGTGTTGCTCAGGAAACTTACAGTTACCACCACTGTCTCAAAGACAGAGT GAAAGGGCAAGGACTCCTGAGGGAGATGGTATTTCCAGGCCGACCACACTGCCTTTGACA ACGCTTCCAAGCATTGCTATTACAACTGTAAGCCAGGAGTGCTTTGATGTGGAAAATGGC CCTTCCCCAGGTCGGAGTCCACTGGATCCCCAGGCCAGCTCTTCCGCTGGGCTGGTACTT CACGCCACCTTTCCTGGGCACAGCCAGCGCAGAGAGTCATTTCTCTACAGATCAGACAGC GACTATGACTTGTCACCAAAGGCGATGTCGAGAAACTCTTCTCTTCCAAGCGAGCAACAC GGCGATGACTTGATTGTAACTCCTTTTGCCCAGGTCCTTGCCAGCTTGCGAAGTGTGAGA AACAACTTCACTATACTGACAAACCTTCATGGTACATCTAACAAGAGGTCCCCAGCTGCT AGTCAGCCTCCTGTCTCCAGAGTCAACCCACAAGAAGAATCTTATCAAAAATTAGCAATG GAAACGCTGGAGGAATTAGACTGGTGTTTAGACCAGCTAGAGACCATACAGACCTACCGG TCTGTCAGTGAGATGGCTTCTAACAAGTTCAAAAGAATGCTGAACCGGGAGCTGACACAC CTCTCAGAGATGAGCCGATCAGGGAACCAGGTGTCTGAATACATTTCAAATACTTTCTTA GACAAGCAGAATGATGTGGAGATCCCATCTCCTACCCAGAAAGACAGGGAGAAAAAGAAA AAGCAGCAGCTCATGACCCAGATAAGTGGAGTGAAGAAATTAATGCATAGTTCAAGCCTA AACAATACAAGCATCTCACGCTTTGGAGTCAACACTGAAAATGAAGATCACCTGGCCAAG GAGCTGGAAGACCTGAACAAATGGGGTCTTAACATCTTTAATGTGGCTGGATATTCTCAC AATAGACCCCTAACATGCATCATGTATGCTATATTCCAGGAAAGAGACCTCCTAAAGACA TTCAGAATCTCATCTGACACATTTATAACCTACATGATGACTTTAGAAGACCATTACCAT TCTGACGTGGCATATCACAACAGCCTGCACGCTGCTGATGTAGCCCAGTCGACCCATGTT CTCCTTTCTACACCAGCATTAGACGCTGTCTTCACAGATTTGGAGATCCTGGCTGCCATT TTTGCAGCTGCCATCCATGACGTTGATCATCCTGGAGTCTCCAATCAGTTTCTCATCAAC ACAAATTCAGAACTTGCTTTGATGTATAATGATGAATCTGTGTTGGAAAATCATCACCTT GCTGTGGGTTTCAAACTGCTGCAAGAAGAACACTGTGACATCTTCATGAATCTCACCAAG AAGCAGCGTCAGACACTCAGGAAGATGGTTATTGACATGGTGTTAGCAACTGATATGTCT AAACATATGAGCCTGCTGGCAGACCTGAAGACAATGGTAGAAACGAAGAAAGTTACAAGT TCAGGCGTTCTTCTCCTAGACAACTATACCGATCGCATTCAGGTCCTTCGCAACATGGTA CACTGTGCAGACCTGAGCAACCCCACCAAGTCCTTGGAATTGTATCGGCAATGGACAGAC CGCATCATGGAGGAATTTTTCCAGCAGGGAGACAAAGAGCGGGAGAGGGGAATGGAAATT AGCCCAATGTGTGATAAACACACAGCTTCTGTGGAAAAATCCCAGGTTGGTTTCATCGAC TACATTGTCCATCCATTGTGGGAGACATGGGCAGATTTGGTACAGCCTGATGCTCAGGAC ATTCTCGATACCTTAGAAGATAACAGGAACTGGTATCAGAGCATGATACCTCAAAGTCCC TCACCACCACTGGACGAGCAGAACAGGGACTGCCAGGGTCTGATGGAGAAGTTTCAGTTT GAACTGACTCTCGATGAGGAAGATTCTGAAGGACCTGAGAAGGAGGGAGAGGGACACAGC TATTTCAGCAGCACAAAGACGCTTTGTGTGATTGATCCAGAAAACAGAGATTCCCTGGGA GAGACTGACATAGACATTGCAACAGAAGACAAGTCCCCCGTGGATACATAA PF00233 PDEase_I function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric diester hydrolase activity function cyclic-nucleotide phosphodiesterase activity function 3',5'-cyclic-nucleotide phosphodiesterase activity function catalytic activity function hydrolase activity process cellular process process cell communication process signal transduction BE0000324 Thymidylate synthase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thymidylate synthase Nucleotide transport and metabolism TYMS 18p11.32 None 7.0 35585.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12441 GenAtlas TYMS GeneCards TYMS GenBank Gene Database X02308 GenBank Protein Database 37479 UniProtKB P04818 UniProt Accession TYSY_HUMAN EC 2.1.1.45 TS TSase >Thymidylate synthase PVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGM QARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSL GFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCA WNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHIT GLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGY NPHPTIKMEMAV >942 bp ATGCCTGTGGCCGGCTCGGAGCTGCCGCGCCGGCCCTTGCCCCCCGCCGCACAGGAGCGG GACGCCGAGCCGCGTCCGCCGCACGGGGAGCTGCAGTACCTGGGGCAGATCCAACACATC CTCCGCTGCGGCGTCAGGAAGGACGACCGCACGGGCACCGGCACCCTGTCGGTATTCGGC ATGCAGGCGCGCTACAGCCTGAGAGATGAATTCCCTCTGCTGACAACCAAACGTGTGTTC TGGAAGGGTGTTTTGGAGGAGTTGCTGTGGTTTATCAAGGGATCCACAAATGCTAAAGAG CTGTCTTCCAAGGGAGTGAAAATCTGGGATGCCAATGGATCCCGAGACTTTTTGGACAGC CTGGGATTCTCCACCAGAGAAGAAGGGGACTTGGGCCCAGTTTATGGCTTCCAGTGGAGG CATTTTGGGGCAGAATACAGAGATATGGAATCAGATTATTCAGGACAGGGAGTTGACCAA CTGCAAAGAGTGATTGACACCATCAAAACCAACCCTGACGACAGAAGAATCATCATGTGC GCTTGGAATCCAAGAGATCTTCCTCTGATGGCGCTGCCTCCATGCCATGCCCTCTGCCAG TTCTATGTGGTGAACAGTGAGCTGTCCTGCCAGCTGTACCAGAGATCGGGAGACATGGGC CTCGGTGTGCCTTTCAACATCGCCAGCTACGCCCTGCTCACGTACATGATTGCGCACATC ACGGGCCTGAAGCCAGGTGACTTTATACACACTTTGGGAGATGCACATATTTACCTGAAT CACATCGAGCCACTGAAAATTCAGCTTCAGCGAGAACCCAGACCTTTCCCAAAGCTCAGG ATTCTTCGAAAAGTTGAGAAAATTGATGACTTCAAAGCTGAAGACTTTCAGATTGAAGGG TACAATCCGCATCCAACTATTAAAATGGAAATGGCTGTTTAG PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process pyrimidine nucleotide biosynthesis process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification BE0001277 Serine/threonine-protein kinase pim-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Serine/threonine-protein kinase pim-1 Involved in protein kinase activity Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 PIM1 6p21.2 Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane None 7.01 45413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8986 GenAtlas PIM1 GeneCards PIM1 GenBank Gene Database M27903 GenBank Protein Database 387022 UniProtKB P11309 UniProt Accession PIM1_HUMAN EC 2.7.11.1 >Proto-oncogene serine/threonine-protein kinase Pim-1 MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK >1215 bp CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG GGGCCCAGCAAATAG PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process BE0001421 Beta-galactosidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-galactosidase Carbohydrate transport and metabolism Hydrolysis of terminal non-reducing beta-D- galactose residues in beta-D-galactosides lacZ Cytoplasmic None 5.2 116484.0 Escherichia coli (strain K12) GenBank Gene Database J01636 GenBank Protein Database 146577 UniProtKB P00722 UniProt Accession BGAL_ECOLI EC 3.2.1.23 Lactase >Beta-galactosidase MTMITDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWR FAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENP TGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRA GENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAV LEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPK LWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEH HPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHG MVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVD PSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYA HAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDR QFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALD GKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQ WRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTP LRDQFTRAPLDNDIGVSEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTA HAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLG LGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNI SRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLV WCQK >3075 bp ATGACCATGATTACGGATTCACTGGCCGTCGTTTTACAACGTCGTGACTGGGAAAACCCT GGCGTTACCCAACTTAATCGCCTTGCAGCACATCCCCCTTTCGCCAGCTGGCGTAATAGC GAAGAGGCCCGCACCGATCGCCCTTCCCAACAGTTGCGCAGCCTGAATGGCGAATGGCGC TTTGCCTGGTTTCCGGCACCAGAAGCGGTGCCGGAAAGCTGGCTGGAGTGCGATCTTCCT GAGGCCGATACTGTCGTCGTCCCCTCAAACTGGCAGATGCACGGTTACGATGCGCCCATC TACACCAACGTAACCTATCCCATTACGGTCAATCCGCCGTTTGTTCCCACGGAGAATCCG ACGGGTTGTTACTCGCTCACATTTAATGTTGATGAAAGCTGGCTACAGGAAGGCCAGACG CGAATTATTTTTGATGGCGTTAACTCGGCGTTTCATCTGTGGTGCAACGGGCGCTGGGTC GGTTACGGCCAGGACAGTCGTTTGCCGTCTGAATTTGACCTGAGCGCATTTTTACGCGCC GGAGAAAACCGCCTCGCGGTGATGGTGCTGCGTTGGAGTGACGGCAGTTATCTGGAAGAT CAGGATATGTGGCGGATGAGCGGCATTTTCCGTGACGTCTCGTTGCTGCATAAACCGACT ACACAAATCAGCGATTTCCATGTTGCCACTCGCTTTAATGATGATTTCAGCCGCGCTGTA CTGGAGGCTGAAGTTCAGATGTGCGGCGAGTTGCGTGACTACCTACGGGTAACAGTTTCT TTATGGCAGGGTGAAACGCAGGTCGCCAGCGGCACCGCGCCTTTCGGCGGTGAAATTATC GATGAGCGTGGTGGTTATGCCGATCGCGTCACACTACGTCTGAACGTCGAAAACCCGAAA CTGTGGAGCGCCGAAATCCCGAATCTCTATCGTGCGGTGGTTGAACTGCACACCGCCGAC GGCACGCTGATTGAAGCAGAAGCCTGCGATGTCGGTTTCCGCGAGGTGCGGATTGAAAAT GGTCTGCTGCTGCTGAACGGCAAGCCGTTGCTGATTCGAGGCGTTAACCGTCACGAGCAT CATCCTCTGCATGGTCAGGTCATGGATGAGCAGACGATGGTGCAGGATATCCTGCTGATG AAGCAGAACAACTTTAACGCCGTGCGCTGTTCGCATTATCCGAACCATCCGCTGTGGTAC ACGCTGTGCGACCGCTACGGCCTGTATGTGGTGGATGAAGCCAATATTGAAACCCACGGC ATGGTGCCAATGAATCGTCTGACCGATGATCCGCGCTGGCTACCGGCGATGAGCGAACGC GTAACGCGAATGGTGCAGCGCGATCGTAATCACCCGAGTGTGATCATCTGGTCGCTGGGG AATGAATCAGGCCACGGCGCTAATCACGACGCGCTGTATCGCTGGATCAAATCTGTCGAT CCTTCCCGCCCGGTGCAGTATGAAGGCGGCGGAGCCGACACCACGGCCACCGATATTATT TGCCCGATGTACGCGCGCGTGGATGAAGACCAGCCCTTCCCGGCTGTGCCGAAATGGTCC ATCAAAAAATGGCTTTCGCTACCTGGAGAGACGCGCCCGCTGATCCTTTGCGAATACGCC CACGCGATGGGTAACAGTCTTGGCGGTTTCGCTAAATACTGGCAGGCGTTTCGTCAGTAT CCCCGTTTACAGGGCGGCTTCGTCTGGGACTGGGTGGATCAGTCGCTGATTAAATATGAT GAAAACGGCAACCCGTGGTCGGCTTACGGCGGTGATTTTGGCGATACGCCGAACGATCGC CAGTTCTGTATGAACGGTCTGGTCTTTGCCGACCGCACGCCGCATCCAGCGCTGACGGAA GCAAAACACCAGCAGCAGTTTTTCCAGTTCCGTTTATCCGGGCAAACCATCGAAGTGACC AGCGAATACCTGTTCCGTCATAGCGATAACGAGCTCCTGCACTGGATGGTGGCGCTGGAT GGTAAGCCGCTGGCAAGCGGTGAAGTGCCTCTGGATGTCGCTCCACAAGGTAAACAGTTG ATTGAACTGCCTGAACTACCGCAGCCGGAGAGCGCCGGGCAACTCTGGCTCACAGTACGC GTAGTGCAACCGAACGCGACCGCATGGTCAGAAGCCGGGCACATCAGCGCCTGGCAGCAG TGGCGTCTGGCGGAAAACCTCAGTGTGACGCTCCCCGCCGCGTCCCACGCCATCCCGCAT CTGACCACCAGCGAAATGGATTTTTGCATCGAGCTGGGTAATAAGCGTTGGCAATTTAAC CGCCAGTCAGGCTTTCTTTCACAGATGTGGATTGGCGATAAAAAACAACTGCTGACGCCG CTGCGCGATCAGTTCACCCGTGCACCGCTGGATAACGACATTGGCGTAAGTGAAGCGACC CGCATTGACCCTAACGCCTGGGTCGAACGCTGGAAGGCGGCGGGCCATTACCAGGCCGAA GCAGCGTTGTTGCAGTGCACGGCAGATACACTTGCTGATGCGGTGCTGATTACGACCGCT CACGCGTGGCAGCATCAGGGGAAAACCTTATTTATCAGCCGGAAAACCTACCGGATTGAT GGTAGTGGTCAAATGGCGATTACCGTTGATGTTGAAGTGGCGAGCGATACACCGCATCCG GCGCGGATTGGCCTGAACTGCCAGCTGGCGCAGGTAGCAGAGCGGGTAAACTGGCTCGGA TTAGGGCCGCAAGAAAACTATCCCGACCGCCTTACTGCCGCCTGTTTTGACCGCTGGGAT CTGCCATTGTCAGACATGTATACCCCGTACGTCTTCCCGAGCGAAAACGGTCTGCGCTGC GGGACGCGCGAATTGAATTATGGCCCACACCAGTGGCGCGGCGACTTCCAGTTCAACATC AGCCGCTACAGTCAACAGCAACTGATGGAAACCAGCCATCGCCATCTGCTGCACGCGGAA GAAGGCACATGGCTGAATATCGACGGTTTCCATATGGGGATTGGTGGCGACGACTCCTGG AGCCCGTCAGTATCGGCGGAATTCCAGCTGAGCGCCGGTCGCTACCATTACCAGTTGGTC TGGTGTCAAAAATAA PF02929 Bgal_small_N PF00703 Glyco_hydro_2 PF02836 Glyco_hydro_2_C PF02837 Glyco_hydro_2_N component protein complex component unlocalized protein complex component beta-galactosidase complex function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function galactosidase activity function beta-galactosidase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0001524 Isocitrate dehydrogenase [NADP] Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Isocitrate dehydrogenase [NADP] Energy production and conversion Isocitrate + NADP(+) = 2-oxoglutarate + CO(2) + NADPH icd None 4.74 46418.0 Bacillus subtilis (strain 168) GenBank Gene Database U05257 GenBank Protein Database 487434 UniProtKB P39126 UniProt Accession IDH_BACSU EC 1.1.1.42 IDH IDP NADP(+)-specific ICDH Oxalosuccinate decarboxylase >Isocitrate dehydrogenase [NADP] MAQGEKITVSNGVLNVPNNPIIPFIEGDGTGPDIWNAASKVLEAAVEKAYKGEKKITWKE VYAGEKAYNKTGEWLPAETLDVIREYFIAIKGPLTTPVGGGIRSLNVALRQELDLFVCLR PVRYFTGVPSPVKRPEDTDMVIFRENTEDIYAGIEYAKGSEEVQKLISFLQNELNVNKIR FPETSGIGIKPVSEEGTSRLVRAAIDYAIEHGRKSVTLVHKGNIMKFTEGAFKNWGYELA EKEYGDKVFTWAQYDRIAEEQGKDAANKAQSEAEAAGKIIIKDSIADIFLQQILTRPNEF DVVATMNLNGDYISDALAAQVGGIGIAPGANINYETGHAIFEATHGTAPKYAGLDKVNPS SVILSGVLLLEHLGWNEAADLVIKSMEKTIASKVVTYDFARLMDGATEVKCSEFGEELIK NMD >1272 bp GTGGCACAAGGTGAAAAAATTACAGTCTCTAACGGAGTATTAAACGTACCAAACAACCCG ATTATCCCATTTATCGAAGGAGACGGAACCGGTCCTGATATTTGGAACGCGGCTTCGAAG GTTTTGGAAGCAGCAGTAGAAAAAGCATACAAAGGCGAAAAGAAAATTACATGGAAAGAA GTTTACGCCGGAGAAAAGGCTTATAATAAAACAGGTGAGTGGCTCCCTGCTGAAACATTA GATGTGATCCGCGAATATTTCATCGCGATTAAAGGCCCGTTAACGACACCTGTCGGCGGC GGTATCCGTTCTTTGAACGTAGCGCTCAGACAAGAGCTTGACCTATTCGTCTGCTTAAGA CCTGTAAGATACTTTACTGGAGTGCCGTCACCGGTAAAACGCCCTGAAGATACTGATATG GTCATCTTCCGTGAAAATACAGAAGATATTTACGCAGGCATCGAGTATGCAAAAGGCTCT GAAGAAGTGCAAAAGCTTATCAGCTTCCTTCAAAATGAGTTAAACGTCAATAAAATCCGT TTCCCTGAGACATCAGGTATCGGCATTAAGCCTGTTTCAGAAGAAGGAACAAGCCGCTTG GTCAGAGCTGCCATTGATTATGCGATCGAGCATGGCCGCAAATCTGTAACACTTGTTCAC AAAGGAAACATCATGAAGTTCACAGAAGGCGCCTTCAAAAACTGGGGCTATGAACTTGCT GAAAAAGAATACGGAGATAAAGTCTTCACATGGGCTCAATATGACCGCATTGCTGAAGAA CAAGGAAAAGACGCTGCCAACAAAGCGCAAAGCGAAGCGGAAGCAGCAGGAAAAATCATT ATCAAAGACAGCATTGCTGACATTTTCCTTCAGCAGATCTTAACGCGTCCAAACGAGTTT GATGTCGTTGCGACAATGAACTTGAACGGAGATTACATTTCTGATGCTCTTGCTGCGCAA GTCGGCGGAATCGGCATTGCTCCTGGAGCGAACATCAACTACGAAACAGGACATGCGATT TTCGAGGCGACGCACGGAACGGCTCCTAAATATGCAGGCCTTGATAAAGTAAACCCATCT TCAGTTATTCTTTCAGGCGTTCTGCTTCTTGAGCATTTAGGATGGAACGAAGCGGCTGAT TTGGTTATCAAATCTATGGAAAAAACAATCGCTTCTAAAGTCGTAACTTACGATTTTGCC AGATTAATGGACGGGGCGACTGAAGTGAAATGTTCAGAGTTCGGAGAAGAACTGATCAAA AACATGGACTAA PF00180 Iso_dh function isocitrate dehydrogenase (NADP+) activity function oxidoreductase activity function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function isocitrate dehydrogenase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process physiological process process tricarboxylic acid cycle BE0001996 Maltose-binding periplasmic protein Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Maltose-binding periplasmic protein Carbohydrate transport and metabolism Involved in the high-affinity maltose membrane transport system malEFGK. Initial receptor for the active transport of and chemotaxis toward maltooligosaccharides malE Periplasm None 5.37 43388.0 Escherichia coli (strain K12) GenBank Gene Database V00303 UniProtKB P0AEX9 UniProt Accession MALE_ECOLI Maltodextrin-binding protein MMBP >Maltose-binding periplasmic protein precursor MKIKTGARILALSALTTMMFSASALAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIK VTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTW DAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEP YFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAE AAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKE LAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIP QMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK PF01547 SBP_bac_1 function transporter activity function carbohydrate transporter activity function sugar transporter activity function disaccharide transporter activity function maltose transporter activity process transport process carbohydrate transport process disaccharide transport process maltose transport process physiological process process cellular physiological process BE0002002 Delta-aminolevulinic acid dehydratase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Delta-aminolevulinic acid dehydratase Coenzyme transport and metabolism 2 5-aminolevulinate = porphobilinogen + 2 H(2)O hemB None 5.04 35625.0 Escherichia coli (strain K12) GenBank Gene Database M24488 GenBank Protein Database 450371 UniProtKB P0ACB2 UniProt Accession HEM2_ECOLI ALAD ALADH EC 4.2.1.24 Porphobilinogen synthase >Delta-aminolevulinic acid dehydratase MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKH LAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTC FCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALD AAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQG ADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGS IKRAGADLIFSYFALDLAEKKILR >1008 bp ATGCCCCTCGATTCCACAAACATCAGGCAGACCATGACAGACTTAATCCAACGCCCTCGT CGCCTGCGCAAATCTCCTGCGCTGCCGCGTATGTTTGAAGAGACAACACTTAGCCTTAAC GACCTGGTGTTGCCGATCTTTGTTGAAGAAGAAATTGACGACTACAAAGCCGTTGAAGCC ATGCCAGGCGTGATGCGCATTCCAGAGAAACATCTGGCACGCGAAATTGAACGCATCGCC AACGCCGGTATTCGTTCCGTGATGACTTTTGGCATCTCTCACCATACCGATGAAACCGGC GAGCGAGCCTGGCGGGAAGATGGACTGGTGGCGCGTATGTCGCCGATCTGCAAGCAGACC GTGCCAGAAATGATCGTTATGTCAGACACCTGCTTCTGTGAATACACTTCTCACGGTCAC TGCGGTGTGCTGTGCGAGCATGGCGTCGACAACGACGCGACTCTGGAAAATTTAGGCAAG CAAGCCGTGGTTGCAGCTGCTGCAGGTGCAGACTTCATCGCCCCTTCCGCCGCGATGGAC GGCCAGGTACAGGCGATTCGTCAGGCGCTGGACGCTGCGGGATTTAAAGATACGGCGATT ATGTCGTATTCGACCAAGTTCGCCTCCTCCTTTTATGGCCCGTTCCGTGAAGCTGCCGGA AGCGCATTAAAAGGCGACCGCAAAAGCTATCAGATGAACCCAATGAACCGTGCTGAGGGC ATTGCTGAATACCTGCTGGATGAAGCCCAGGGGCCAGACTGCCTGATGGTTAAACCTGCT GGAGCGTACCTCAACATCGTGCGTGAGCTGCGTGAACGTACTGAATTGCCGATTGGCGCG TATCAGGTGAGCGGTGAGTATGCGATGATTAAGTTCGCCGCGCTGGCGGGTGCTATAGAT GAAGAGAAAGTCGTGCTCGAAAGCTTAGGTTCGATTAAGCGTGCGGGTGCGGATCTGATT TTCAGCTACTTTGCGCTGGATTTGGCTGAGAAGAAGATTCTGCGTTAA PF00490 ALAD function lyase activity function carbon-oxygen lyase activity function hydro-lyase activity function porphobilinogen synthase activity function catalytic activity process metabolism process cellular metabolism process heterocycle metabolism process porphyrin metabolism process porphyrin biosynthesis process physiological process process heme biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Organic Phosphonic Acids Polyamines Enolates Carboxylic Acids Monoalkylamines phosphonic acid phosphonic acid derivative carboxylic acid enolate polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS -0.69 ALOGPS Water Solubility 3.47e+01 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name (2R)-2-amino-3-phosphonopropanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-phosphonopropanoic acid ChemAxon Molecular Weight 169.0731 ChemAxon Monoisotopic Weight 169.014008883 ChemAxon SMILES N[C@@H](CP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C3H8NO5P ChemAxon InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 ChemAxon InChIKey InChIKey=LBTABPSJONFLPO-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 120.85 ChemAxon Refractivity 31.08 ChemAxon Polarizability 12.99 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.4 ChemAxon pKa (strongest basic) 9.83 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 177120 PubChem Substance 46506843 PDB APO BE0004590 Phosphoserine phosphatase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phosphoserine phosphatase PSPH Human UniProtKB P78330 UniProt Accession SERB_HUMAN "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Organic Phosphonic Acids Thioethers Polyamines Enolates Carboxylic Acids Monoalkylamines phosphonic acid phosphonic acid derivative carboxylic acid enolate polyamine thioether amine primary amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -0.89 ALOGPS Water Solubility 2.76e+01 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2R)-2-amino-3-[(phosphonomethyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name S-methyl phosphocysteine ChemAxon Molecular Weight 215.165 ChemAxon Monoisotopic Weight 215.001729637 ChemAxon SMILES N[C@@H](CSCP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C4H10NO5PS ChemAxon InChI InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1 ChemAxon InChIKey InChIKey=IIALWEPLPCANHU-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 120.85 ChemAxon Refractivity 43.35 ChemAxon Polarizability 18.23 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.49 ChemAxon pKa (strongest basic) 9.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 192579 PubChem Substance 46508988 ChemSpider 3819262 PDB CYQ BE0002023 Chemotaxis protein CheY Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chemotaxis protein CheY Signal transduction mechanisms Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. In its active (phosphorylated or acetylated) form, cheY exhibits enhanced binding to a switch component, fliM, at the flagellar motor which induces a change from counterclockwise to clockwise flagellar rotation cheY Cytoplasm None 4.61 14098.0 Escherichia coli (strain K12) GenBank Gene Database K02175 GenBank Protein Database 7144481 UniProtKB P0AE67 UniProt Accession CHEY_ECOLI >Chemotaxis protein cheY MADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGYGFVISDWNM PNMDGLELLKTIRADGAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKL NKIFEKLGM >390 bp ATGGCGGATAAAGAACTTAAATTTTTGGTTGTGGATGACTTTTCCACCATGCGACGCATA GTGCGTAACCTGCTGAAAGAGCTGGGATTCAATAATGTTGAGGAAGCGGAAGATGGCGTC GACGCTCTCAATAAGTTGCAGGCAGGCGGTTATGGATTTGTTATCTCCGACTGGAACATG CCCAACATGGATGGCCTGGAATTGCTGAAAACAATTCGTGCGGATGGCGCGATGTCGGCA TTGCCAGTGTTAATGGTGACTGCAGAAGCGAAGAAAGAGAACATCATTGCTGCGGCGCAA GCGGGGGCCAGTGGCTATGTGGTGAAGCCATTTACCGCCGCGACGCTGGAGGAAAAACTC AACAAAATCTTTGAGAAACTGGGCATGTGA PF00072 Response_reg function nucleic acid binding function DNA binding function binding function signal transducer activity function two-component response regulator activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process cellular process process regulation of transcription, DNA-dependent process cell communication process two-component signal transduction system (phosphorelay) process signal transduction "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Organophosphate Esters Pyridines and Derivatives Organic Phosphoric Acids Azomethines Organic Phosphonic Acids Secondary Ketimines Polyols Enolates Carboxylic Acids Polyamines pyridine organic phosphate phosphoric acid ester phosphonic acid derivative azomethine phosphonic acid polyol secondary ketimine carboxylic acid polyamine enolate amine imine organonitrogen compound logP -0.6 ALOGPS logS -2.5 ALOGPS Water Solubility 1.52e+00 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid ChemAxon Traditional IUPAC Name (2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid ChemAxon Molecular Weight 424.2369 ChemAxon Monoisotopic Weight 424.04366783 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(C\N=C(\C=C\CP(O)(O)=O)/C(O)=O)=C1O ChemAxon Molecular Formula C13H18N2O10P2 ChemAxon InChI InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11- ChemAxon InChIKey InChIKey=VKWJKURKEYQKKW-QDWZKYKZSA-N ChemAxon Polar Surface Area (PSA) 207.07 ChemAxon Refractivity 92.8 ChemAxon Polarizability 36.04 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.6 ChemAxon pKa (strongest basic) 5.57 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 5288538 PubChem Substance 46505752 PDB HEN BE0000791 Cystathionine gamma-lyase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cystathionine gamma-lyase Amino acid transport and metabolism CTH 1p31.1 Cytoplasm None 6.69 44508.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2501 GenAtlas CTH GeneCards CTH GenBank Gene Database S52784 GenBank Protein Database 262476 UniProtKB P32929 UniProt Accession CGL_HUMAN EC 4.4.1.1 Gamma-cystathionase >Cystathionine gamma-lyase MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEY SRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRY FRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHG DIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQ NSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQH ELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVL KNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS >1218 bp ATGCAGGAAAAAGACGCCTCCTCACAAGGTTTCCTGCCACACTTCCAACATTTCGCCACG CAGGCGATCCATGTGGGCCAGGATCCGGAGCAATGGACCTCCAGGGCTGTAGTGCCCCCC ATCTCACTGTCCACCACGTTCAAGCAAGGGGCGCCTGGCCAGCACTCGGGTTTTGAATAT AGCCGTTCTGGAAATCCCACTAGGAATTGCCTTGAAAAAGCAGTGGCAGCACTGGATGGG GCTAAGTACTGTTTGGCCTTTGCTTCAGGTTTAGCAGCCACTGTAACTATTACCCATCTT TTAAAAGCAGGAGACCAAATTATTTGTATGGATGATGTGTATGGAGGTACAAACAGGTAC TTCAGGCAAGTGGCATCTGAATTTGGATTAAAGATTTCTTTTGTTGATTGTTCCAAAATC AAATTACTAGAGGCAGCAATTACACCAGAAACCAAGCTTGTTTGGATCGAAACCCCCACA AACCCCACCCAGAAGGTGATTGACATTGAAGGCTGTGCACATATTGTCCATAAGCATGGA GACATTATTTTGGTCGTGGATAACACTTTTATGTCACCATATTTCCAGCGCCCTTTGGCT CTGGGAGCTGATATTTCTATGTATTCTGCAACAAAATACATGAATGGCCACAGTGATGTT GTAATGGGCCTGGTGTCTGTTAATTGTGAAAGCCTTCATAATAGACTTCGTTTCTTGCAA AACTCTCTTGGAGCAGTTCCATCTCCTATTGATTGTTACCTCTGCAATCGAGGTCTGAAG ACTCTACATGTCCGAATGGAAAAGCATTTCAAAAACGGAATGGCAGTTGCCCAGTTCCTG GAATCTAATCCTTGGGTAGAAAAGGTTATTTATCCTGGGCTGCCCTCTCATCCACAGCAT GAGTTGGTGAAGCGTCAGTGTACAGGTTGTACAGGGATGGTCACCTTTTATATTAAGGGC ACTCTTCAGCATGCTGAGATTTTCCTCAAGAACCTAAAGCTATTTACTCTGGCCGAGAGC TTGGGAGGATTCGAAAGCCTTGCTGAGCTTCCGGCAATCATGACTCATGCATCAGTTCTT AAGAATGACAGAGATGTCCTTGGAATTAGTGACACACTGATTCGACTTTCTGTGGGCTTA GAGGATGAGGAAGACCTACTGGAAGATCTAGATCAAGCTTTGAAGGCAGCACACCCTCCA AGTGGAATTCACAGCTAG PF01053 Cys_Met_Meta_PP process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Para Thiazepines Dicarboxylic Acids and Derivatives Thiazoles Imidazoles Polyols Thioethers Enolates Polyamines Carboxylic Acids para-thiazepine dicarboxylic acid derivative azole thiazole imidazole polyol carboxylic acid polyamine thioether enolate organonitrogen compound logP 1.9 ALOGPS logS -2.6 ALOGPS Water Solubility 8.10e-01 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Traditional IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Molecular Weight 363.411 ChemAxon Monoisotopic Weight 363.034747299 ChemAxon SMILES [H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1 ChemAxon Molecular Formula C15H13N3O4S2 ChemAxon InChI InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 104.26 ChemAxon Refractivity 100.59 ChemAxon Polarizability 35.31 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.66 ChemAxon pKa (strongest basic) 5.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447998 PubChem Substance 46508013 ChemSpider 394935 PDB WY2 BE0001430 Beta-lactamase Enterobacter cloacae # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism BE0004185 Beta-lactamase SHV-1 Klebsiella pneumoniae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31223.6 Klebsiella pneumoniae GeneCards bla GenBank Gene Database M59181 GenBank Protein Database 151861 UniProtKB P0AD64 UniProt Accession BLA1_KLEPN PIT-2 >Beta-lactamase SHV-1 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >864 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGCAATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAACGTTGGCCTGACCAGCCAGCGTCTGAGCGCCCGTTCG CAACGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCC GTGCTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGC GGGATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTG CGGGATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCAAGGCG CTGTACGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism BE0004388 Class C beta-lactamase Enterobacter cloacae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Class C beta-lactamase Defense mechanisms Cytoplasmic None 8.9 41611.7 Enterobacter cloacae GenBank Gene Database D44479 GenBank Protein Database 1060878 UniProtKB Q59401 UniProt Accession Q59401_ENTCL >Class C beta-lactamase MMKKSLCCALLLGISCSALATPVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLD AQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWP VEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIV MLANTSYPNPARVEAAYHILEALQ >1155 bp ATGATGAAAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTAGCGAATACGGTTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACGTTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTGTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATCCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGCGGTGCGCGTTTCGCCGGGTATGCTGGAT GCACAAGCCTATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAAC ATGGCACCGGAGAACGTTGCTGATGCCTCACTTAAACAGGGCATCGCGCTGGCGCAGTCG CGCTACTGGCGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCC GTGGAGGCCAACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCGCTGGCGCCGTTGCCC GTGGCAGAAGTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGC TCTACTGGCGGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTG ATGCTCGCGAATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTC GAGGCGCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenols and Derivatives Imidazolidinones Tertiary Carboxylic Acid Amides Polyols Tertiary Amines 1,2-Aminoalcohols Polyamines Primary Alcohols Enols Carboxylic Acids Dialkylamines Enolates Monoalkylamines phenol derivative benzene imidazolidinone imidazolidine tertiary carboxylic acid amide 1,2-aminoalcohol tertiary amine carboxamide group polyol secondary amine enol carboxylic acid enolate secondary aliphatic amine polyamine primary alcohol primary aliphatic amine alcohol amine primary amine organonitrogen compound logP -2.4 ALOGPS logS -1.7 ALOGPS Water Solubility 5.93e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name 2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Traditional IUPAC Name [(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Molecular Weight 309.3178 ChemAxon Monoisotopic Weight 309.132470733 ChemAxon SMILES N[C@H](CO)[C@H]1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N1CC(O)=O ChemAxon Molecular Formula C14H19N3O5 ChemAxon InChI InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1 ChemAxon InChIKey InChIKey=IOOVFQXJDCDSOE-MDZLAQPJSA-N ChemAxon Polar Surface Area (PSA) 136.12 ChemAxon Refractivity 76.25 ChemAxon Polarizability 30.65 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.47 ChemAxon pKa (strongest basic) 8.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936708 PubChem Substance 46505470 PDB CSY "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phosphoethanolamines Beta Hydroxy Acids and Derivatives Organic Phosphoric Acids Polyamines Enolates Carboxylic Acids Monoalkylamines phosphoethanolamine beta-hydroxy acid hydroxy acid phosphoric acid ester organic phosphate enolate polyamine carboxylic acid organonitrogen compound primary amine primary aliphatic amine amine logP -1.9 ALOGPS logS -0.92 ALOGPS Water Solubility 2.41e+01 g/l ALOGPS logP -3.5 ChemAxon IUPAC Name (2S,3R)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid ChemAxon Traditional IUPAC Name (2S,3R)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid ChemAxon Molecular Weight 201.0719 ChemAxon Monoisotopic Weight 201.003838127 ChemAxon SMILES N[C@@H]([C@H](O)OP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C3H8NO7P ChemAxon InChI InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3-/m1/s1 ChemAxon InChIKey InChIKey=JVLKWZAWYDOHCD-NPKIIWCNSA-N ChemAxon Polar Surface Area (PSA) 150.31 ChemAxon Refractivity 33.94 ChemAxon Polarizability 14.66 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.91 ChemAxon pKa (strongest basic) 8.82 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936798 PubChem Substance 46505746 PDB FGP BE0003195 Arylsulfatase A Human unknown Arylsulfatase A Involved in sulfuric ester hydrolase activity Hydrolyzes cerebroside sulfate ARSA 22q13.31-qter|22q13.33 Lysosome None 6.01 53589.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:713 GenAtlas ARSA GenBank Gene Database X52151 UniProtKB P15289 UniProt Accession ARSA_HUMAN Arylsulfatase A precursor ASA Cerebroside-sulfatase EC 3.1.6.8 >Arylsulfatase A MGAPRSLLLALAAGLAVARPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFT DFYVPVSLCTPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGM AGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIP LLANLSVEAQPPWLPGLEARYMAFAHDLMADAQRQDRPFFLYYASHHTHYPQFSGQSFAE RSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRC GKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLPTLAALAGAPLPNVTLDGFDLSP LLLGTGKSPRQSLFFYPSYPDEVRGVFAVRTGKYKAHFFTQGSAHSDTTADPACHASSSL TAHEPPLLYDLSKDPGENYNLLGGVAGATPEVLQALKQLQLLKAQLDAAVTFGPSQVARG EDPALQICCHPGCTPRPACCHCPDPHA >1524 bp ATGGGGGCACCGCGGTCCCTCCTCCTGGCCCTGGCTGCTGGCCTGGCCGTTGCCCGTCCG CCCAACATCGTGCTGATCTTTGCCGACGACCTCGGCTATGGGGACCTGGGCTGCTATGGG CACCCCAGCTCTACCACTCCCAACCTGGACCAGCTGGCGGCGGGAGGGCTGCGGTTCACA GACTTCTACGTGCCTGTGTCTCTGTGCACACCCTCTAGGGCCGCCCTCCTGACCGGCCGG CTCCCGGTTCGGATGGGCATGTACCCTGGCGTCCTGGTGCCCAGCTCCCGGGGGGGCCTG CCCCTGGAGGAGGTGACCGTGGCCGAAGTCCTGGCTGCCCGAGGCTACCTCACAGGAATG GCCGGCAAGTGGCACCTTGGGGTGGGGCCTGAGGGGGCCTTCCTGCCCCCCCATCAGGGC TTCCATCGATTTCTAGGCATCCCGTACTCCCACGACCAGGGCCCCTGCCAGAACCTGACC TGCTTCCCGCCGGCCACTCCTTGCGACGGTGGCTGTGACCAGGGCCTGGTCCCCATCCCA CTGTTGGCCAACCTGTCCGTGGAGGCGCAGCCCCCCTGGCTGCCCGGACTAGAGGCCCGC TACATGGCTTTCGCCCATGACCTCATGGCCGACGCCCAGCGCCAGGATCGCCCCTTCTTC CTGTACTATGCCTCTCACCACACCCACTACCCTCAGTTCAGTGGGCAGAGCTTTGCAGAG CGTTCAGGCCGCGGGCCATTTGGGGACTCCCTGATGGAGCTGGATGCAGCTGTGGGGACC CTGATGACAGCCATAGGGGACCTGGGGCTGCTTGAAGAGACGCTGGTCATCTTCACTGCA GACAATGGACCTGAGACCATGCGTATGTCCCGAGGCGGCTGCTCCGGTCTCTTGCGGTGT GGAAAGGGAACGACCTACGAGGGCGGTGTCCGAGAGCCTGCCTTGGCCTTCTGGCCAGGT CATATCGCTCCCGGCGTGACCCACGAGCTGGCCAGCTCCCTGGACCTGCTGCCTACCCTG GCAGCCCTGGCTGGGGCCCCACTGCCCAATGTCACCTTGGATGGCTTTGACCTCAGCCCC CTGCTGCTGGGCACAGGCAAGAGCCCTCGGCAGTCTCTCTTCTTCTACCCGTCCTACCCA GACGAGGTCCGTGGGGTTTTTGCTGTGCGGACTGGAAAGTACAAGGCTCACTTCTTCACC CAGGGCTCTGCCCACAGTGATACCACTGCAGACCCTGCCTGCCACGCCTCCAGCTCTCTG ACTGCTCATGAGCCCCCGCTGCTCTATGACCTGTCCAAGGACCCTGGTGAGAACTACAAC CTGCTGGGGGGTGTGGCCGGGGCCACCCCAGAGGTGCTGCAAGCCCTGAAACAGCTTCAG CTGCTCAAGGCCCAGTTAGACGCAGCTGTGACCTTCGGCCCCAGCCAGGTGGCCCGGGGC GAGGACCCCGCCCTGCAGATCTGCTGTCATCCTGGCTGCACCCCCCGCCCAGCTTGCTGC CATTGCCCAGATCCCCATGCCTGA PF00884 Sulfatase function hydrolase activity, acting on ester bonds function sulfuric ester hydrolase activity function catalytic activity function hydrolase activity process physiological process process metabolism BE0003195 Arylsulfatase A Human unknown Arylsulfatase A Involved in sulfuric ester hydrolase activity Hydrolyzes cerebroside sulfate ARSA 22q13.31-qter|22q13.33 Lysosome None 6.01 53589.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:713 GenAtlas ARSA GenBank Gene Database X52151 UniProtKB P15289 UniProt Accession ARSA_HUMAN Arylsulfatase A precursor ASA Cerebroside-sulfatase EC 3.1.6.8 >Arylsulfatase A MGAPRSLLLALAAGLAVARPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFT DFYVPVSLCTPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGM AGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIP LLANLSVEAQPPWLPGLEARYMAFAHDLMADAQRQDRPFFLYYASHHTHYPQFSGQSFAE RSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRC GKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLPTLAALAGAPLPNVTLDGFDLSP LLLGTGKSPRQSLFFYPSYPDEVRGVFAVRTGKYKAHFFTQGSAHSDTTADPACHASSSL TAHEPPLLYDLSKDPGENYNLLGGVAGATPEVLQALKQLQLLKAQLDAAVTFGPSQVARG EDPALQICCHPGCTPRPACCHCPDPHA >1524 bp ATGGGGGCACCGCGGTCCCTCCTCCTGGCCCTGGCTGCTGGCCTGGCCGTTGCCCGTCCG CCCAACATCGTGCTGATCTTTGCCGACGACCTCGGCTATGGGGACCTGGGCTGCTATGGG CACCCCAGCTCTACCACTCCCAACCTGGACCAGCTGGCGGCGGGAGGGCTGCGGTTCACA GACTTCTACGTGCCTGTGTCTCTGTGCACACCCTCTAGGGCCGCCCTCCTGACCGGCCGG CTCCCGGTTCGGATGGGCATGTACCCTGGCGTCCTGGTGCCCAGCTCCCGGGGGGGCCTG CCCCTGGAGGAGGTGACCGTGGCCGAAGTCCTGGCTGCCCGAGGCTACCTCACAGGAATG GCCGGCAAGTGGCACCTTGGGGTGGGGCCTGAGGGGGCCTTCCTGCCCCCCCATCAGGGC TTCCATCGATTTCTAGGCATCCCGTACTCCCACGACCAGGGCCCCTGCCAGAACCTGACC TGCTTCCCGCCGGCCACTCCTTGCGACGGTGGCTGTGACCAGGGCCTGGTCCCCATCCCA CTGTTGGCCAACCTGTCCGTGGAGGCGCAGCCCCCCTGGCTGCCCGGACTAGAGGCCCGC TACATGGCTTTCGCCCATGACCTCATGGCCGACGCCCAGCGCCAGGATCGCCCCTTCTTC CTGTACTATGCCTCTCACCACACCCACTACCCTCAGTTCAGTGGGCAGAGCTTTGCAGAG CGTTCAGGCCGCGGGCCATTTGGGGACTCCCTGATGGAGCTGGATGCAGCTGTGGGGACC CTGATGACAGCCATAGGGGACCTGGGGCTGCTTGAAGAGACGCTGGTCATCTTCACTGCA GACAATGGACCTGAGACCATGCGTATGTCCCGAGGCGGCTGCTCCGGTCTCTTGCGGTGT GGAAAGGGAACGACCTACGAGGGCGGTGTCCGAGAGCCTGCCTTGGCCTTCTGGCCAGGT CATATCGCTCCCGGCGTGACCCACGAGCTGGCCAGCTCCCTGGACCTGCTGCCTACCCTG GCAGCCCTGGCTGGGGCCCCACTGCCCAATGTCACCTTGGATGGCTTTGACCTCAGCCCC CTGCTGCTGGGCACAGGCAAGAGCCCTCGGCAGTCTCTCTTCTTCTACCCGTCCTACCCA GACGAGGTCCGTGGGGTTTTTGCTGTGCGGACTGGAAAGTACAAGGCTCACTTCTTCACC CAGGGCTCTGCCCACAGTGATACCACTGCAGACCCTGCCTGCCACGCCTCCAGCTCTCTG ACTGCTCATGAGCCCCCGCTGCTCTATGACCTGTCCAAGGACCCTGGTGAGAACTACAAC CTGCTGGGGGGTGTGGCCGGGGCCACCCCAGAGGTGCTGCAAGCCCTGAAACAGCTTCAG CTGCTCAAGGCCCAGTTAGACGCAGCTGTGACCTTCGGCCCCAGCCAGGTGGCCCGGGGC GAGGACCCCGCCCTGCAGATCTGCTGTCATCCTGGCTGCACCCCCCGCCCAGCTTGCTGC CATTGCCCAGATCCCCATGCCTGA PF00884 Sulfatase function hydrolase activity, acting on ester bonds function sulfuric ester hydrolase activity function catalytic activity function hydrolase activity process physiological process process metabolism unknown unknown "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phosphoethanolamines Organic Phosphoric Acids Polyamines Carboxylic Acids Enolates Monoalkylamines phosphoethanolamine organic phosphate phosphoric acid ester carboxylic acid enolate polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -1.4 ALOGPS logS -0.84 ALOGPS Water Solubility 3.50e+01 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid ChemAxon Molecular Weight 241.1788 ChemAxon Monoisotopic Weight 241.071523761 ChemAxon SMILES CCOP(=O)(OCC)OC[C@@H](N)C(O)=O ChemAxon Molecular Formula C7H16NO6P ChemAxon InChI InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m1/s1 ChemAxon InChIKey InChIKey=MOFCKRBDMJNCOC-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 108.08 ChemAxon Refractivity 51.38 ChemAxon Polarizability 22.02 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.19 ChemAxon pKa (strongest basic) 9.34 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936367 PubChem Substance 46508316 ChemSpider 2600329 PDB SDP BE0002014 Acyl-CoA thioesterase I Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Acyl-CoA thioesterase I Amino acid transport and metabolism Hydrolyzes only long chain acyl thioesters (C12-C18). Specificity similar to chymotrypsin tesA Periplasm None 7.83 23622.0 Escherichia coli (strain K12) GenBank Gene Database L06182 GenBank Protein Database 290474 UniProtKB P0ADA1 UniProt Accession TESA_ECOLI EC 3.1.1.5 EC 3.1.2.- Lecithinase B Lysophospholipase L1 Protease I >Acyl-CoA thioesterase I precursor MMNFNNVFRWHLPFLFLVLLTFRAAAADTLLILGDSLSAGYRMSASAAWPALLNDKWQSK TSVVNASISGDTSQQGLARLPALLKQHQPRWVLVELGGNDGLRGFQPQQTEQTLRQILQD VKAANAEPLLMQIRLPANYGRRYNEAFSAIYPKLAKEFDVPLLPFFMEEVYLKPQWMQDD GIHPNRDAQPFIADWMAKQLQPLVNHDS >627 bp ATGATGAACTTCAACAATGTTTTCCGCTGGCATTTGCCCTTCCTGTTCCTGGTCCTGTTA ACCTTCCGTGCCGCCGCAGCGGACACGTTATTGATTCTGGGTGATAGCCTGAGCGCCGGG TATCGAATGTCTGCCAGCGCGGCCTGGCCTGCCTTGTTGAATGATAAGTGGCAGAGTAAA ACGTCGGTAGTTAATGCCAGCATCAGCGGCGACACCTCGCAACAAGGACTGGCGCGCCTT CCGGCTCTGCTGAAACAGCATCAGCCGCGTTGGGTGCTGGTTGAACTGGGCGGCAATGAC GGTTTGCGTGGTTTTCAGCCACAGCAAACCGAGCAAACGCTGCGCCAGATTTTGCAGGAT GTCAAAGCCGCCAACGCTGAACCATTGTTAATGCAAATACGTCTGCCTGCAAACTATGGT CGCCGTTATAATGAAGCCTTTAGCGCCATTTACCCCAAACTCGCCAAAGAGTTTGATGTT CCGCTGCTGCCCTTTTTTATGGAAGAGGTCTACCTCAAGCCACAATGGATGCAGGATGAC GGTATTCATCCCAACCGCGACGCCCAGCCGTTTATTGCCGACTGGATGGCGAAGCAGTTG CAGCCTTTAGTAAATCATGACTCATAA PF00657 Lipase_GDSL function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function catalytic activity function hydrolase activity process lipid metabolism process physiological process process metabolism process primary metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phosphoethanolamines Organic Phosphoric Acids Polyamines Carboxylic Acids Enolates Monoalkylamines phosphoethanolamine organic phosphate phosphoric acid ester carboxylic acid enolate polyamine amine primary amine primary aliphatic amine organonitrogen compound logP -1.6 ALOGPS logS -0.93 ALOGPS Water Solubility 2.68e+01 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2R)-2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[hydroxy(isopropoxy)phosphoryl]oxy}propanoic acid ChemAxon Molecular Weight 227.1522 ChemAxon Monoisotopic Weight 227.055873697 ChemAxon SMILES CC(C)O[P@](O)(=O)OC[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H14NO6P ChemAxon InChI InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1 ChemAxon InChIKey InChIKey=DALHHSOTZKMXMV-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 119.08 ChemAxon Refractivity 46.56 ChemAxon Polarizability 19.88 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.67 ChemAxon pKa (strongest basic) 9.38 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936220 PubChem Substance 46504829 ChemSpider 3676765 PDB MIS BE0004529 Trypsin-2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-2 PRSS2 Human UniProtKB P07478 UniProt Accession TRY2_HUMAN BE0001377 Subtilisin BPN' Bacillus amyloliquefaciens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin BPN' Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin apr Secreted protein None 9.61 39181.0 Bacillus amyloliquefaciens GenBank Gene Database K02496 GenBank Protein Database 142526 UniProtKB P00782 UniProt Accession SUBT_BACAM Alkaline protease EC 3.4.21.62 Subtilisin BPN' precursor Subtilisin DFE Subtilisin Novo >Subtilisin BPN' precursor MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVI SEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKA PALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVA ALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSA ALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVG PELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENT TTKLGDSFYYGKGLINVQAAAQ >1149 bp GTGAGAGGCAAAAAAGTATGGATCAGTTTGCTGTTTGCTTTAGCGTTAATCTTTACGATG GCGTTCGGCAGCACATCCTCTGCCCAGGCGGCAGGGAAATCAAACGGGGAAAAGAAATAT ATTGTCGGGTTTAAACAGACAATGAGCACGATGAGCGCCGCTAAGAAGAAAGATGTCATT TCTGAAAAAGGCGGGAAAGTGCAAAAGCAATTCAAATATGTAGACGCAGCTTCAGCTACA TTAAACGAAAAAGCTGTAAAAGAATTGAAAAAAGACCCGAGCGTCGCTTACGTTGAAGAA GATCACGTAGCACATGCGTACGCGCAGTCCGTGCCTTACGGCGTATCACAAATTAAAGCC CCTGCTCTGCACTCTCAAGGCTACACTGGATCAAATGTTAAAGTAGCGGTTATCGACAGC GGTATCGATTCTTCTCATCCTGATTTAAAGGTAGCAGGCGGAGCCAGCATGGTTCCTTCT GAAACAAATCCTTTCCAAGACAACAACTCTCACGGAACTCACGTTGCCGGCACAGTTGCG GCTCTTAATAACTCAATCGGTGTATTAGGCGTTGCGCCAAGCGCATCACTTTACGCTGTA AAAGTTCTCGGTGCTGACGGTTCCGGCCAATACAGCTGGATCATTAACGGAATCGAGTGG GCGATCGCAAACAATATGGACGTTATTAACATGAGCCTCGGCGGACCTTCTGGTTCTGCT GCTTTAAAAGCGGCAGTTGATAAAGCCGTTGCATCCGGCGTCGTAGTCGTTGCGGCAGCC GGTAACGAAGGCACTTCCGGCAGCTCAAGCACAGTGGGCTACCCTGGTAAATACCCTTCT GTCATTGCAGTAGGCGCTGTTGACAGCAGCAACCAAAGAGCATCTTTCTCAAGCGTAGGA CCTGAGCTTGATGTCATGGCACCTGGCGTATCTATCCAAAGCACGCTTCCTGGAAACAAA TACGGGGCGTACAACGGTACGTCAATGGCATCTCCGCACGTTGCCGGAGCGGCTGCTTTG ATTCTTTCTAAGCACCCGAACTGGACAAACACTCAAGTCCGCAGCAGTTTAGAAAACACC ACTACAAAACTTGGTGATTCTTTCTACTATGGAAAAGGGCTGATCAACGTACAGGCGGCA GCTCAGTAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function catalytic activity function subtilase activity function hydrolase activity function protein self binding function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0000426 Acetylcholinesterase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Carboxylic Acid Salts Enolates Organochlorides Alkyl Chlorides carboxylic acid salt enolate polyamine organochloride amine organohalogen organonitrogen compound alkyl halide alkyl chloride logP -1.6 ALOGPS logS -1 ALOGPS Water Solubility 1.66e+01 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2S)-2-azaniumyl-3-chloropropanoate ChemAxon Traditional IUPAC Name 3-chloroalaninate ChemAxon Molecular Weight 123.538 ChemAxon Monoisotopic Weight 123.008706148 ChemAxon SMILES [NH3+][C@H](CCl)C([O-])=O ChemAxon Molecular Formula C3H6ClNO2 ChemAxon InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 ChemAxon InChIKey InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N ChemAxon Polar Surface Area (PSA) 67.77 ChemAxon Refractivity 47.22 ChemAxon Polarizability 10.49 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.7 ChemAxon pKa (strongest basic) 8.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287866 PubChem Substance 46508482 ChemSpider 77 PDB C2N BE0001378 1-aminocyclopropane-1-carboxylate deaminase Pseudomonas sp. (strain ACP) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 1-aminocyclopropane-1-carboxylate deaminase Amino acid transport and metabolism Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source acdS Cytoplasmic None 6.52 36672.0 Pseudomonas sp. (strain ACP) GenBank Gene Database M73488 GenBank Protein Database 150963 UniProtKB Q00740 UniProt Accession 1A1D_PSEUD ACC deaminase ACCD EC 3.5.99.7 >1-aminocyclopropane-1-carboxylate deaminase MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGNKTRKLEYLIP EALAQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIQMSR ILGADVRLVPDGFDIGFRRSWEDALESVRAAGGKPYAIPAGCSDHPLGGLGFVGFAEEVR AQEAELGFKFDYVVVCSVTGSTQAGMVVGFAADGRADRVIGVDASAKPAQTREQITRIAR QTAEKVGLERDIMRADVVLDERFAGPEYGLPNEGTLEAIRLCARTEGMLTDPVYEGKSMH GMIEMVRNGEFPEGSRVLYAHLGGVPALNGYSFIFRDG >1017 bp ATGAACCTGCAACGATTCCCTCGTTACCCGCTGACTTTCGGGCCGACGCCAATCCAACCG CTAGCGCGTCTGAGCAAGCACCTCGGCGGCAAAGTGCATCTGTATGCGAAACGCGAAGAC TGCAACAGCGGCCTGGCGTTCGGTGGCAACAAGACACGCAAGCTCGAATATCTGATCCCT GAAGCGCTTGCTCAGGGTTGCGACACGCTCGTGTCGATCGGCGGCATTCAGTCGAACCAG ACGCGCCAGGTGGCGGCCGTGGCGGCTCATCTGGGCATGAAGTGCGTGCTGGTGCAGGAG AACTGGGTCAACTATTCGGACGCAGTCTACGACCGCGTCGGCAACATCCAGATGTCGCGC ATTCTCGGCGCCGATGTTCGCCTCGTGCCCGACGGCTTCGACATCGGTTTTCGCAGGAGC TGGGAGGATGCGCTGGAAAGCGTGCGGGCGGCCGGCGGCAAGCCGTATGCGATTCCGGCA GGCTGCTCGGATCACCCGCTCGGCGGCCTGGGTTTCGTCGGCTTCGCGGAGGAGGTGCGG GCGCAGGAAGCCGAATTGGGCTTCAAATTCGACTATGTCGTCGTGTGTTCCGTGACCGGC AGCACGCAGGCCGGCATGGTGGTGGGCTTCGCCGCTGACGGCCGCGCCGATCGCGTGATC GGCGTCGACGCTTCGGCCAAACCCGCGCAGACGCGCGAGCAGATCACCCGCATCGCGAGA CAGACCGCGGAGAAAGTCGGCCTGGAGCGCGATATCATGCGGGCCGACGTGGTGCTCGAC GAGCGCTTCGCGGGTCCGGAATACGGATTGCCGAACGAAGGCACGCTGGAAGCGATCCGC TTGTGCGCGCGCACGGAGGGCATGCTGACCGATCCCGTCTACGAAGGCAAATCGATGCAC GGCATGATCGAAATGGTGCGCAACGGCGAATTTCCGGAAGGCTCGCGCGTGCTGTATGCG CACCTCGGCGGGGTGCCGGCGTTGAACGGCTACAGCTTTATCTTCCGAGACGGCTGA PF00291 PALP function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function 1-aminocyclopropane-1-carboxylate deaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process sulfur amino acid metabolism process methionine metabolism process physiological process process ethylene biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Carboxylic Acids Enolates Monoalkylamines Alcohols and Polyols carboxylic acid polyamine enolate primary aliphatic amine primary amine amine alcohol organonitrogen compound logP -2.9 ALOGPS logS 0.1 ALOGPS Water Solubility 1.77e+02 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2S)-2-amino-2-carboxyethan-1-aminium ChemAxon Traditional IUPAC Name 3-amino-alanine ChemAxon Molecular Weight 105.1158 ChemAxon Monoisotopic Weight 105.066402542 ChemAxon SMILES N[C@@H](C[NH3+])C(O)=O ChemAxon Molecular Formula C3H9N2O2 ChemAxon InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1 ChemAxon InChIKey InChIKey=PECYZEOJVXMISF-REOHCLBHSA-O ChemAxon Polar Surface Area (PSA) 90.96 ChemAxon Refractivity 34.99 ChemAxon Polarizability 10.22 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.1 ChemAxon pKa (strongest basic) 9.57 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753953 PubChem Substance 46506291 PDB DNP BE0002838 Envelope glycoprotein gp160 HIV-1 unknown Envelope glycoprotein gp160 Involved in structural molecule activity Allows rapid transcytosis of the virus through CD4 negative cells such as simple epithelial monolayers of the intestinal, rectal and endocervical epithelial barriers. Both gp120 and gp41 specifically recognize glycosphingolipids galactosyl-ceramide (GalCer) or 3' sulfo-galactosyl-ceramide (GalS) present in the lipid rafts structures of epithelial cells. Binding to these alternative receptors allows the rapid transcytosis of the virus through the epithelial cells. This transcytotic vesicle-mediated transport of virions from the apical side to the basolateral side of the epithelial cells does not involve infection of the cells themselves env TM:Virion 681-701 9.21 97204.0 HIV-1 GenBank Gene Database M21098 UniProtKB P12488 UniProt Accession ENV_HV1BN Env polyprotein Envelope glycoprotein gp160 precursor >Envelope glycoprotein gp160 MRVKGIKKNYQHLWRWGGMMLLGILMICSATDKLWVTVYYGVPVWKEANTTLFCASDAKA YDTEIHNVWATHACVPTDPNPQELVMGNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCV KLTPLCVTLNCHDFNATNATSNSGKMMEGGEMKNCSFNITTSIRDKMQKEYALFYKLDIV PIDNDKTNTRYRLISCNTSVITQACPKVTFEPIPIHYCAPAGFAILKCNNKKFNGTGPCT NVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSENFTNNVKTIIVQLNESVEINCTRPN NNTRKRITMGPGRVYYTTGQIIGDIRRAHCNLSRSKWENTLKQIVTKLRVQFKNKTIVFN RSSGGDPEIVMHSFNCGGEFFFCNTTQLFNSTWYRNTTGNITEGNSPITLPCRIKQIINM WQEVGKAMYAPPIRGQIKCSSNITGLLLTRDGGNNNETTDTEIFRPGGGNMRDNWRSELY KYKVVKIEPLGVAPTKAKRRVVQREKRAVGLGALFLGFLGAAGSTMGAASLTLTVQARLL LSGIVQQQNNLLMAIEAQQHMLELTVWGIKQLQARVLAVERYLKDQQLLGIWGCSGKLIC TTAVPWNASWSNKSLSDIWDNMTWMEWEREIDNYTNLIYSLIEDSQIQQEKNEKELLELD KWASLWNWFNITNWLWYIKIFIMIVGGLIGLRIVFAVLSIVNRVRQGYSPLSFQTRLPGR RGPDRPEGIEEEGGERDRDRSSPLVDGFLALFWVDLRSLFLFSYHRLRDLLLIVTRIVEL LGRRGWEVLKYWWNLLQYWSQELKNSAVSLLNATAIAVGERTDRAIEVVQRAFRAILHIP RRIRQGLERALQ >2559 bp ATGAGAGTGAAGGGGATCAAGAAGAATTATCAGCACTTGTGGAGATGGGGGGGCATGATG CTCCTTGGGATATTGATGATCTGTAGTGCTACAGACAAATTGTGGGTCACAGTCTATTAT GGGGTACCTGTGTGGAAAGAAGCAAACACCACTCTATTTTGTGCATCAGATGCTAAAGCA TATGATACAGAGATACATAATGTCTGGGCCACACATGCCTGTGTACCCACAGACCCCAAC CCACAAGAATTAGTAATGGGAAATGTGACAGAAAATTTTAACATGTGGAAAAATGACATG GTAGAACAGATGCATGAGGATATAATCAGTTTATGGGATCAAAGCCTAAAGCCATGTGTA AAATTAACCCCACTCTGTGTTACTTTAAATTGCCATGATTTCAATGCTACTAATGCCACT AGTAATAGCGGGAAAATGATGGAGGGAGGAGAAATGAAAAACTGCTCTTTCAATATCACC ACAAGCATAAGAGATAAGATGCAGAAAGAATATGCACTTTTTTATAAACTTGATATAGTA CCAATAGATAATGATAAAACTAATACTAGATATAGGTTGATAAGTTGTAATACCTCAGTC ATTACACAGGCCTGTCCAAAGGTAACCTTTGAGCCAATTCCCATACATTATTGTGCCCCG GCTGGTTTTGCGATTCTAAAGTGTAATAATAAGAAGTTCAATGGAACAGGACCATGTACA AATGTCAGCACAGTACAATGTACACATGGAATTAGGCCAGTAGTATCCACTCAATTGCTG TTAAATGGCAGTCTAGCAGAAGAAGAGGTAGTAATTAGATCTGAAAATTTCACGAACAAT GTTAAAACCATAATAGTACAGCTGAATGAATCTGTAGAAATTAATTGTACAAGACCCAAC AACAATACAAGAAAGAGGATAACTATGGGACCAGGGAGAGTATATTATACAACAGGACAA ATAATAGGAGATATAAGACGAGCACATTGTAACCTTAGTAGATCAAAATGGGAGAACACT TTAAAACAGATAGTTACAAAATTAAGAGTACAATTTAAGAATAAAACAATAGTCTTTAAT CGATCCTCAGGAGGGGACCCAGAAATTGTAATGCACAGTTTTAATTGTGGAGGGGAATTT TTCTTCTGTAATACAACACAACTGTTTAATAGTACTTGGTATAGGAACACTACAGGAAAT ATCACTGAAGGAAATAGCCCAATCACACTCCCATGCAGAATAAAACAAATTATAAACATG TGGCAGGAAGTAGGAAAAGCAATGTATGCCCCTCCCATCAGAGGACAAATTAAATGTTCA TCAAATATTACAGGGCTGCTATTAACAAGAGATGGTGGTAATAACAACGAGACCACCGAC ACCGAGATCTTCAGACCTGGAGGAGGAAATATGAGGGACAATTGGAGAAGTGAATTATAT AAATATAAAGTAGTAAAAATTGAACCATTAGGAGTAGCACCCACCAAGGCAAAGAGAAGA GTGGTGCAGAGAGAAAAAAGAGCAGTGGGACTAGGAGCTTTGTTCCTTGGGTTCTTAGGA GCAGCAGGAAGCACTATGGGCGCAGCGTCCCTGACGCTGACGGTACAGGCCAGACTATTA TTGTCTGGTATAGTGCAACAGCAGAACAACTTGCTGATGGCTATTGAGGCGCAACAGCAT ATGTTGGAACTTACAGTCTGGGGCATCAAGCAGCTCCAGGCAAGAGTCCTGGCTGTAGAA AGATACCTAAAGGACCAACAGCTCCTGGGGATTTGGGGTTGCTCTGGAAAACTCATTTGC ACCACTGCTGTGCCTTGGAATGCTAGTTGGAGTAATAAATCTCTGAGTGACATTTGGGAT AACATGACCTGGATGGAGTGGGAAAGAGAAATTGACAATTATACAAACTTAATATACTCC TTAATTGAGGACTCGCAAATCCAACAAGAAAAGAATGAAAAAGAATTATTAGAATTAGAC AAGTGGGCAAGTTTGTGGAATTGGTTCAACATAACAAACTGGCTGTGGTATATAAAAATA TTCATAATGATAGTAGGGGGCTTGATAGGTTTAAGAATAGTTTTTGCTGTACTTTCTATA GTGAATAGAGTTAGGCAGGGATACTCACCATTATCGTTTCAGACCCGCCTCCCAGGCCGG AGGGGACCCGACAGGCCCGAAGGAATCGAAGAAGAAGGTGGAGAGCGAGACAGAGACAGA TCCAGTCCCTTAGTGGATGGATTCTTAGCACTTTTCTGGGTCGATCTGCGGAGCCTGTTC CTCTTCAGCTACCACCGCTTGAGAGACTTACTCTTGATTGTAACGAGGATTGTGGAACTT CTGGGACGCAGGGGGTGGGAAGTCCTCAAATATTGGTGGAATCTCCTACAGTATTGGAGT CAGGAACTAAAGAATAGTGCTGTTAGCTTGCTCAACGCCACAGCCATAGCAGTAGGTGAG AGGACAGATAGGGCTATAGAAGTAGTACAAAGAGCTTTTAGAGCTATCCTGCACATACCT AGAAGAATAAGACAGGGCTTGGAAAGGGCTTTGCAATAA PF00517 GP41 PF00516 GP120 component virion component viral envelope function structural molecule activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -1 ALOGPS logS -0.91 ALOGPS Water Solubility 1.76e+01 g/l ALOGPS logP -1.7 ChemAxon IUPAC Name (2R)-2-amino-3,3,3-trifluoropropanoic acid ChemAxon Traditional IUPAC Name trifluoroalanine ChemAxon Molecular Weight 143.0646 ChemAxon Monoisotopic Weight 143.019412992 ChemAxon SMILES N[C@H](C(O)=O)C(F)(F)F ChemAxon Molecular Formula C3H4F3NO2 ChemAxon InChI InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1 ChemAxon InChIKey InChIKey=HMJQKIDUCWWIBW-PVQJCKRUSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 21.2 ChemAxon Polarizability 8.84 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.02 ChemAxon pKa (strongest basic) 4.73 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 87122 PubChem Substance 46504500 PDB FLA "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acid Salts Imines carboxylic acid salt enolate polyamine imine organonitrogen compound logP -1.1 ALOGPS logS -0.23 ALOGPS Water Solubility 8.35e+01 g/l ALOGPS logP -0.43 ChemAxon IUPAC Name 2-iminiumylpropanoate ChemAxon Traditional IUPAC Name 2-iminiopropanoate ChemAxon Molecular Weight 87.0773 ChemAxon Monoisotopic Weight 87.032028409 ChemAxon SMILES CC(=[NH2+])C([O-])=O ChemAxon Molecular Formula C3H5NO2 ChemAxon InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6) ChemAxon InChIKey InChIKey=DUAWRLXHCUAWMK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 65.72 ChemAxon Refractivity 42.1 ChemAxon Polarizability 7.73 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.1 ChemAxon pKa (strongest basic) 3.32 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5288980 PubChem Substance 46508389 PDB NAK BE0001378 1-aminocyclopropane-1-carboxylate deaminase Pseudomonas sp. (strain ACP) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 1-aminocyclopropane-1-carboxylate deaminase Amino acid transport and metabolism Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source acdS Cytoplasmic None 6.52 36672.0 Pseudomonas sp. (strain ACP) GenBank Gene Database M73488 GenBank Protein Database 150963 UniProtKB Q00740 UniProt Accession 1A1D_PSEUD ACC deaminase ACCD EC 3.5.99.7 >1-aminocyclopropane-1-carboxylate deaminase MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGNKTRKLEYLIP EALAQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIQMSR ILGADVRLVPDGFDIGFRRSWEDALESVRAAGGKPYAIPAGCSDHPLGGLGFVGFAEEVR AQEAELGFKFDYVVVCSVTGSTQAGMVVGFAADGRADRVIGVDASAKPAQTREQITRIAR QTAEKVGLERDIMRADVVLDERFAGPEYGLPNEGTLEAIRLCARTEGMLTDPVYEGKSMH GMIEMVRNGEFPEGSRVLYAHLGGVPALNGYSFIFRDG >1017 bp ATGAACCTGCAACGATTCCCTCGTTACCCGCTGACTTTCGGGCCGACGCCAATCCAACCG CTAGCGCGTCTGAGCAAGCACCTCGGCGGCAAAGTGCATCTGTATGCGAAACGCGAAGAC TGCAACAGCGGCCTGGCGTTCGGTGGCAACAAGACACGCAAGCTCGAATATCTGATCCCT GAAGCGCTTGCTCAGGGTTGCGACACGCTCGTGTCGATCGGCGGCATTCAGTCGAACCAG ACGCGCCAGGTGGCGGCCGTGGCGGCTCATCTGGGCATGAAGTGCGTGCTGGTGCAGGAG AACTGGGTCAACTATTCGGACGCAGTCTACGACCGCGTCGGCAACATCCAGATGTCGCGC ATTCTCGGCGCCGATGTTCGCCTCGTGCCCGACGGCTTCGACATCGGTTTTCGCAGGAGC TGGGAGGATGCGCTGGAAAGCGTGCGGGCGGCCGGCGGCAAGCCGTATGCGATTCCGGCA GGCTGCTCGGATCACCCGCTCGGCGGCCTGGGTTTCGTCGGCTTCGCGGAGGAGGTGCGG GCGCAGGAAGCCGAATTGGGCTTCAAATTCGACTATGTCGTCGTGTGTTCCGTGACCGGC AGCACGCAGGCCGGCATGGTGGTGGGCTTCGCCGCTGACGGCCGCGCCGATCGCGTGATC GGCGTCGACGCTTCGGCCAAACCCGCGCAGACGCGCGAGCAGATCACCCGCATCGCGAGA CAGACCGCGGAGAAAGTCGGCCTGGAGCGCGATATCATGCGGGCCGACGTGGTGCTCGAC GAGCGCTTCGCGGGTCCGGAATACGGATTGCCGAACGAAGGCACGCTGGAAGCGATCCGC TTGTGCGCGCGCACGGAGGGCATGCTGACCGATCCCGTCTACGAAGGCAAATCGATGCAC GGCATGATCGAAATGGTGCGCAACGGCGAATTTCCGGAAGGCTCGCGCGTGCTGTATGCG CACCTCGGCGGGGTGCCGGCGTTGAACGGCTACAGCTTTATCTTCCGAGACGGCTGA PF00291 PALP function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function 1-aminocyclopropane-1-carboxylate deaminase activity function catalytic activity process amino acid and derivative metabolism process sulfur amino acid metabolism process methionine metabolism process physiological process process ethylene biosynthesis process metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acid Salts carboxylic acid salt enolate polyamine amine organonitrogen compound logP -1.7 ALOGPS logS -1.3 ALOGPS Water Solubility 7.71e+00 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2R)-2-azaniumylbut-3-enoate ChemAxon Traditional IUPAC Name (2R)-2-aminiobut-3-enoate ChemAxon Molecular Weight 101.1039 ChemAxon Monoisotopic Weight 101.047678473 ChemAxon SMILES [NH3+][C@H](C=C)C([O-])=O ChemAxon Molecular Formula C4H7NO2 ChemAxon InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1 ChemAxon InChIKey InChIKey=RQVLGLPAZTUBKX-GSVOUGTGSA-N ChemAxon Polar Surface Area (PSA) 67.77 ChemAxon Refractivity 47.04 ChemAxon Polarizability 9.57 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 2.42 ChemAxon pKa (strongest basic) 8.95 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287579 PubChem Substance 46506918 ChemSpider 90320 PDB A3B BE0001378 1-aminocyclopropane-1-carboxylate deaminase Pseudomonas sp. (strain ACP) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 1-aminocyclopropane-1-carboxylate deaminase Amino acid transport and metabolism Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source acdS Cytoplasmic None 6.52 36672.0 Pseudomonas sp. (strain ACP) GenBank Gene Database M73488 GenBank Protein Database 150963 UniProtKB Q00740 UniProt Accession 1A1D_PSEUD ACC deaminase ACCD EC 3.5.99.7 >1-aminocyclopropane-1-carboxylate deaminase MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGNKTRKLEYLIP EALAQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIQMSR ILGADVRLVPDGFDIGFRRSWEDALESVRAAGGKPYAIPAGCSDHPLGGLGFVGFAEEVR AQEAELGFKFDYVVVCSVTGSTQAGMVVGFAADGRADRVIGVDASAKPAQTREQITRIAR QTAEKVGLERDIMRADVVLDERFAGPEYGLPNEGTLEAIRLCARTEGMLTDPVYEGKSMH GMIEMVRNGEFPEGSRVLYAHLGGVPALNGYSFIFRDG >1017 bp ATGAACCTGCAACGATTCCCTCGTTACCCGCTGACTTTCGGGCCGACGCCAATCCAACCG CTAGCGCGTCTGAGCAAGCACCTCGGCGGCAAAGTGCATCTGTATGCGAAACGCGAAGAC TGCAACAGCGGCCTGGCGTTCGGTGGCAACAAGACACGCAAGCTCGAATATCTGATCCCT GAAGCGCTTGCTCAGGGTTGCGACACGCTCGTGTCGATCGGCGGCATTCAGTCGAACCAG ACGCGCCAGGTGGCGGCCGTGGCGGCTCATCTGGGCATGAAGTGCGTGCTGGTGCAGGAG AACTGGGTCAACTATTCGGACGCAGTCTACGACCGCGTCGGCAACATCCAGATGTCGCGC ATTCTCGGCGCCGATGTTCGCCTCGTGCCCGACGGCTTCGACATCGGTTTTCGCAGGAGC TGGGAGGATGCGCTGGAAAGCGTGCGGGCGGCCGGCGGCAAGCCGTATGCGATTCCGGCA GGCTGCTCGGATCACCCGCTCGGCGGCCTGGGTTTCGTCGGCTTCGCGGAGGAGGTGCGG GCGCAGGAAGCCGAATTGGGCTTCAAATTCGACTATGTCGTCGTGTGTTCCGTGACCGGC AGCACGCAGGCCGGCATGGTGGTGGGCTTCGCCGCTGACGGCCGCGCCGATCGCGTGATC GGCGTCGACGCTTCGGCCAAACCCGCGCAGACGCGCGAGCAGATCACCCGCATCGCGAGA CAGACCGCGGAGAAAGTCGGCCTGGAGCGCGATATCATGCGGGCCGACGTGGTGCTCGAC GAGCGCTTCGCGGGTCCGGAATACGGATTGCCGAACGAAGGCACGCTGGAAGCGATCCGC TTGTGCGCGCGCACGGAGGGCATGCTGACCGATCCCGTCTACGAAGGCAAATCGATGCAC GGCATGATCGAAATGGTGCGCAACGGCGAATTTCCGGAAGGCTCGCGCGTGCTGTATGCG CACCTCGGCGGGGTGCCGGCGTTGAACGGCTACAGCTTTATCTTCCGAGACGGCTGA PF00291 PALP function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function 1-aminocyclopropane-1-carboxylate deaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process sulfur amino acid metabolism process methionine metabolism process physiological process process ethylene biosynthesis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acid Salts carboxylic acid salt enolate polyamine amine organonitrogen compound logP 1.17 ALOGPS logS -6.9 ALOGPS Water Solubility 4.03e-05 g/l ALOGPS logP 0.39 ChemAxon IUPAC Name 2-(dodecyldimethylazaniumyl)acetate ChemAxon Traditional IUPAC Name 2-(dodecyldimethylaminio)acetate ChemAxon Molecular Weight 271.4387 ChemAxon Monoisotopic Weight 271.251129305 ChemAxon SMILES CCCCCCCCCCCC[N+](C)(C)CC([O-])=O ChemAxon Molecular Formula C16H33NO2 ChemAxon InChI InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3 ChemAxon InChIKey InChIKey=DVEKCXOJTLDBFE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 40.13 ChemAxon Refractivity 103.5 ChemAxon Polarizability 34.96 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4292413 PubChem Substance 99444102 ChemSpider 3498622 PDB D9G BE0004015 AppA protein Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown AppA protein appA None 8.08 48747.3 Rhodobacter sphaeroides GeneCards appA GenBank Gene Database L42555 GenBank Protein Database 940301 UniProtKB Q53119 UniProt Accession Q53119_RHOSH >AppA protein MQHDLEADVTMTGSDLVSCCYRSLAAPDLTLRDLLDIVETSQAHNARAQLTGALFYSQGV FFQWLEGRPAAVAEVMTHIQRDRRHSNVEILAEEPIAKRRFAGWHMQLSCSEADMRSLGL AESRQIVTVGRSLVADNTNIFSFDRIAAVRRFLSDVCAARTLAPDTPVEADTFALYALTE AQAGRSGRAKAVARLSDLLSTDPLGRLTEVEELLRAHAPTAADFARLFEACAERLTRALA EDRISRMQVTLAYSALQMALRRIHHLPDPQKSVGAVLVAGVPGHKPILEAALAAEMLRAV GWSTSVVHPESVAALAARLKTSRTSTLVVAPSLLEGTEQEADTLRFVSALRARTDLPGLS ILVGGRLAQLPPSKLKDSGADAGFAHLALLPAALARVACPANADCCSMRACRMPASQCCD KRINPEFLLANVMPSVLTRISSRQDRRRSA >1353 bp ATGCAACACGACCTCGAGGCGGACGTCACGATGACGGGCTCGGATCTGGTTTCCTGCTGC TACCGCAGCCTGGCGGCCCCGGATCTGACGCTGCGCGACCTCCTCGACATCGTCGAGACC TCGCAGGCGCACAATGCCCGGGCGCAGCTGACCGGCGCGCTCTTCTACAGCCAGGGCGTC TTCTTCCAGTGGCTCGAAGGCCGCCCCGCCGCCGTGGCGGAGGTCATGACCCACATCCAG CGGGACCGGCGCCACAGCAACGTCGAGATCCTCGCAGAGGAACCGATCGCCAAGCGCCGC TTTGCGGGATGGCACATGCAGCTCTCCTGCTCGGAGGCCGACATGCGCAGCCTCGGGCTG GCCGAGAGCCGGCAGATCGTGACCGTGGGCCGCAGCCTGGTGGCCGACAACACCAACATC TTCTCTTTCGATAGGATCGCCGCCGTGCGCCGTTTCCTCTCCGACGTCTGCGCAGCGCGG ACTCTCGCCCCCGATACCCCCGTCGAGGCGGACACCTTCGCCCTTTATGCCCTGACCGAG GCGCAGGCGGGCCGCTCCGGCCGTGCCAAGGCCGTGGCGCGGCTCTCCGATCTGCTGAGC ACCGATCCGCTCGGTCGCCTGACCGAGGTCGAGGAGCTGCTGCGCGCCCATGCGCCGACC GCCGCCGATTTCGCGCGGCTGTTCGAGGCCTGCGCCGAGCGCCTGACGCGCGCGCTGGCC GAGGATCGCATCTCGCGGATGCAGGTGACGCTGGCCTATTCGGCCCTGCAGATGGCGCTG CGCCGGATCCATCACCTGCCCGACCCGCAGAAGAGCGTGGGCGCCGTGCTGGTCGCCGGC GTGCCGGGTCACAAGCCGATCCTCGAGGCGGCCCTCGCGGCCGAGATGCTGCGCGCCGTG GGCTGGTCGACCTCGGTCGTGCATCCCGAGAGCGTCGCGGCCCTGGCCGCGCGGCTGAAG ACCTCGCGCACCTCGACGCTGGTCGTGGCGCCGAGCCTTCTGGAGGGAACCGAGCAGGAG GCCGACACGCTGCGGTTCGTCTCCGCGCTCAGGGCGCGGACCGATCTTCCCGGCCTGAGC ATCCTGGTCGGGGGCCGGCTGGCGCAACTTCCCCCCTCGAAGCTGAAGGACTCCGGCGCC GATGCCGGGTTCGCACATCTTGCGCTGCTTCCGGCCGCCCTCGCCCGTGTGGCCTGCCCG GCCAATGCCGACTGCTGCTCGATGCGCGCCTGCCGGATGCCCGCGTCCCAATGCTGCGAC AAGCGCATCAACCCCGAATTCCTGCTGGCGAACGTCATGCCGAGCGTGCTGACCCGCATC TCCTCGCGCCAGGACCGCCGCCGCAGCGCCTGA PF04940 BLUF "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Carboxylic Acid Amides carboxamide group enolate polyamine carboxylic acid amine organonitrogen compound logP 0.02 ALOGPS logS -0.8 ALOGPS Water Solubility 2.35e+01 g/l ALOGPS logP -0.077 ChemAxon IUPAC Name [hydroxy(propan-2-yl)carbamoyl]formic acid ChemAxon Traditional IUPAC Name [hydroxy(isopropyl)carbamoyl]formic acid ChemAxon Molecular Weight 147.1293 ChemAxon Monoisotopic Weight 147.053157781 ChemAxon SMILES CC(C)N(O)C(=O)C(O)=O ChemAxon Molecular Formula C5H9NO4 ChemAxon InChI InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9) ChemAxon InChIKey InChIKey=QVIOSGUKMDGWNN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.84 ChemAxon Refractivity 32.09 ChemAxon Polarizability 13.22 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.79 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 73284 PubChem Substance 46506545 PDB HIO "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS 0.51 ALOGPS Water Solubility 3.37e+02 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name 2-amino-2-methylpropanoic acid ChemAxon Traditional IUPAC Name α-aminoisobutyric acid ChemAxon Molecular Weight 103.1198 ChemAxon Monoisotopic Weight 103.063328537 ChemAxon SMILES CC(C)(N)C(O)=O ChemAxon Molecular Formula C4H9NO2 ChemAxon InChI InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) ChemAxon InChIKey InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 25.21 ChemAxon Polarizability 10.33 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.58 ChemAxon pKa (strongest basic) 9.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 40599 PubChem Compound 6119 PubChem Substance 46508838 PDB AIB BE0001026 Corticoliberin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticoliberin Involved in hormone activity This hormone from hypothalamus regulates the release of corticotropin from pituitary gland CRH 8q13 Secreted protein None 10.55 21422.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2355 GenAtlas CRH GeneCards CRH GenBank Gene Database V00571 GenBank Protein Database 35356 UniProtKB P06850 UniProt Accession CRF_HUMAN Corticoliberin precursor Corticotropin-releasing factor Corticotropin-releasing hormone CRF >Corticoliberin precursor MRLPLLVSAGVLLVALLPCPPCRALLSRGPVPGARQAPQHPQPLDFFQPPPQSEQPQQPQ ARPVLLRMGEEYFLRLGNLNKSPAAPLSPASSLLAGGSGSRPSPEQATANFFRVLLQQLL LPRRSLDSPAALAERGARNALGGHQEAPERERRSEEPPISLDLTFHLLREVLEMARAEQL AQQAHSNRKLMEIIGK >591 bp ATGCGGCTGCCGCTGCTTGTGTCCGCGGGAGTCCTGCTGGTGGCTCTCCTGCCCTGCCCG CCATGCAGGGCGCTCCTGAGCCGCGGGCCGGTCCCGGGAGCTCGGCAGGCGCCGCAGCAC CCTCAGCCCTTGGATTTCTTCCAGCCGCCGCCGCAGTCCGAGCAGCCCCAGCAGCCGCAG GCTCGGCCGGTCCTGCTCCGCATGGGAGAGGAGTACTTCCTCCGCCTGGGGAACCTCAAC AAGAGCCCGGCCGCTCCCCTTTCGCCCGCCTCCTCGCTCCTCGCCGGAGGCAGCGGCAGC CGCCCTTCGCCGGAACAGGCGACCGCCAACTTTTTCCGCGTGTTGCTGCAGCAGCTGCTG CTGCCTCGGCGCTCGCTCGACAGCCCCGCGGCTCTCGCGGAGCGCGGCGCTAGGAATGCC CTCGGCGGCCACCAGGAGGCACCGGAGAGAGAAAGGCGGTCCGAGGAGCCTCCCATCTCC CTGGATCTCACCTTCCACCTCCTCCGGGAAGTCTTGGAAATGGCCAGGGCCGAGCAGTTA GCACAGCAAGCTCACAGCAACAGGAAACTCATGGAGATTATTGGGAAATAA PF00473 CRF component extracellular region function signal transducer activity function receptor binding function hormone activity BE0003476 Pro-neuropeptide Y Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Pro-neuropeptide Y NPY is implicated in the control of feeding and in secretion of gonadotrophin-release hormone NPY Secreted None 7.34 10852.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7955 GenAtlas NPY GenBank Gene Database BC029497 UniProtKB P01303 UniProt Accession NPY_HUMAN Neuropeptide Y precursor >Neuropeptide Y MLGNKRLGLSGLTLALSLLVCLGALAEAYPSKPDNPGEDAPAEDMARYYSALRHYINLIT RQRYGKRSSPETLISDLLMRESTENVPRTRLEDPAMW PF00159 Hormone_3 component extracellular region function receptor binding function hormone activity function signal transducer activity BE0003654 Monocarboxylate transporter 10 Human substrate # Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11827462 unknown Monocarboxylate transporter 10 Carbohydrate transport and metabolism Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells (By similarity) SLC16A10 6q21-q22 Cell membrane 67-87 115-135 145-165 172-192 201-221 229-249 292-312 330-350 352-372 397-417 420-440 452-472 7.77 55492.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:17027 GeneCards SLC16A10 GenBank Gene Database AB057445 GenBank Protein Database 18640047 UniProtKB Q8TF71 UniProt Accession MOT10_HUMAN Aromatic amino acid transporter 1 MCT 10 Solute carrier family 16 member 10 T-type amino acid transporter 1 >Monocarboxylate transporter 10 MVLSQEEPDSARGTSEAQPLGPAPTGAAPPPGPGPSDSPEAAVEKVEVELAGPATAEPHE PPEPPEGGWGWLVMLAAMWCNGSVFGIQNACGVLFVSMLETFGSKDDDKMVFKTAWVGSL SMGMIFFCCPIVSVFTDLFGCRKTAVVGAAVGFVGLMSSSFVSSIEPLYLTYGIIFACGC SFAYQPSLVILGHYFKKRLGLVNGIVTAGSSVFTILLPLLLRVLIDSVGLFYTLRVLCIF MFVLFLAGFTYRPLATSTKDKESGGSGSSLFSRKKFSPPKKIFNFAIFKVTAYAVWAVGI PLALFGYFVPYVHLMKHVNERFQDEKNKEVVLMCIGVTSGVGRLLFGRIADYVPGVKKVY LQVLSFFFIGLMSMMIPLCSIFGALIAVCLIMGLFDGCFISIMAPIAFELVGAQDVSQAI GFLLGFMSIPMTVGPPIAGLLRDKLGSYDVAFYLAGVPPLIGGAVLCFIPWIHSKKQREI SKTTGKEKMEKMLENQNSLLSSSSGMFKKESDSII >1548 bp ATGGTGCTCTCCCAGGAGGAGCCGGACTCCGCGCGGGGCACGAGCGAGGCGCAGCCGCTC GGCCCCGCGCCCACGGGGGCCGCTCCGCCGCCCGGCCCGGGACCCTCGGACAGCCCCGAG GCGGCTGTCGAGAAGGTGGAGGTGGAGCTGGCGGGGCCGGCGACCGCGGAGCCCCATGAG CCCCCCGAACCCCCCGAGGGCGGCTGGGGCTGGCTGGTGATGCTGGCGGCCATGTGGTGC AACGGGTCGGTGTTCGGCATCCAGAACGCTTGCGGGGTGCTCTTCGTGTCCATGCTGGAA ACCTTCGGCTCCAAAGACGATGACAAGATGGTCTTTAAGACAGCATGGGTAGGTTCTCTC TCCATGGGGATGATTTTCTTTTGCTGCCCAATAGTCAGCGTCTTCACAGACCTATTTGGT TGTCGGAAAACAGCTGTCGTGGGTGCTGCTGTTGGATTTGTTGGGCTCATGTCCAGTTCT TTTGTAAGTTCCATCGAGCCTCTGTACCTTACCTATGGAATCATATTTGCCTGCGGCTGC TCCTTTGCATACCAGCCTTCATTGGTCATTTTGGGACACTATTTCAAGAAGCGCCTTGGA CTGGTGAATGGCATTGTCACTGCTGGCAGCAGTGTCTTCACAATCCTGCTGCCTTTGCTC TTAAGGGTTCTGATTGACAGCGTGGGCCTCTTTTACACATTGAGGGTGCTCTGCATCTTC ATGTTTGTTCTCTTTCTGGCTGGCTTTACTTACCGACCTCTTGCTACCAGTACCAAAGAT AAAGAGAGTGGAGGTAGCGGATCCTCCCTCTTTTCCAGGAAAAAGTTCAGTCCTCCAAAA AAAATTTTCAATTTTGCCATCTTCAAGGTGACAGCTTATGCAGTGTGGGCAGTTGGAATA CCACTTGCACTTTTTGGATACTTTGTGCCTTATGTTCACTTGATGAAACATGTAAATGAA AGATTTCAAGATGAAAAAAATAAAGAGGTTGTTCTCATGTGCATTGGCGTCACTTCAGGA GTTGGACGACTGCTCTTTGGCCGGATTGCAGATTATGTGCCTGGTGTGAAGAAGGTTTAT CTACAGGTACTCTCCTTTTTCTTCATTGGTCTGATGTCCATGATGATTCCTCTGTGTAGC ATCTTTGGGGCCCTCATTGCTGTGTGCCTCATCATGGGTCTCTTCGATGGATGCTTCATT TCCATTATGGCTCCCATAGCCTTTGAGTTAGTTGGTGCCCAGGATGTCTCCCAAGCAATT GGATTTCTGCTCGGATTCATGTCTATACCCATGACTGTTGGCCCACCCATTGCAGGGTTA CTTCGTGACAAACTGGGCTCCTATGATGTGGCATTCTACCTCGCTGGAGTCCCTCCCCTT ATTGGAGGTGCTGTGCTTTGTTTTATCCCGTGGATCCATAGTAAGAAGCAAAGAGAGATC AGTAAAACCACTGGAAAAGAAAAGATGGAGAAAATGTTGGAAAACCAGAACTCTCTGCTG TCAAGTTCATCTGGAATGTTCAAGAAAGAATCTGACTCTATTATTTAA PF07690 MFS_1 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.7 ALOGPS logS -0.45 ALOGPS Water Solubility 5.46e+01 g/l ALOGPS logP -4.3 ChemAxon IUPAC Name [(2R)-2-amino-2-carboxyethane]sulfonyl ChemAxon Traditional IUPAC Name (2R)-2-amino-2-carboxyethanesulfonyl ChemAxon Molecular Weight 152.149 ChemAxon Monoisotopic Weight 152.001753375 ChemAxon SMILES N[C@@H](C[S](=O)=O)C(O)=O ChemAxon Molecular Formula C3H6NO4S ChemAxon InChI InChI=1S/C3H6NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1 ChemAxon InChIKey InChIKey=GEAMCHVNTOUKJC-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 97.46 ChemAxon Refractivity 27.87 ChemAxon Polarizability 12.41 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.09 ChemAxon pKa (strongest basic) 7.93 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936210 PubChem Substance 46505815 ChemSpider 15623704 PDB CSW BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification BE0002148 Prolyl endopeptidase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function catalytic activity function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001559 Beta-lactamase IMP-1 Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase IMP-1 Involved in zinc ion binding Confers resistance to imipenem and broad-spectrum beta- lactams. Also hydrolyzes carbapenems Cytoplasmic None 8.94 27120.0 Serratia marcescens GenBank Gene Database S71932 GenBank Protein Database 560552 UniProtKB P52699 UniProt Accession BLAB_SERMA Beta-lactamase IMP-1 precursor Beta-lactamase type II BLAIMP EC 3.5.2.6 Penicillinase >Beta-lactamase IMP-1 precursor MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNA EAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKP YGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK PSKPSN >741 bp ATGAGCAAGTTATCTGTATTCTTTATATTTTTGTTTTGCAGCATTGCTACCGCAGCAGAG TCTTTGCCAGATTTAAAAATTGAAAAGCTTGATGAAGGCGTTTATGTTCATACTTCGTTT GAAGAAGTTAACGGGTGGGGCGTTGTTCCTAAACATGGTTTGGTGGTTCTTGTAAATGCT GAGGCTTACCTAATTGACACTCCATTTACGGCTAAAGATACTGAAAAGTTAGTCACTTGG TTTGTGGAGCGTGGCTATAAAATAAAAGGCAGCATTTCCTCTCATTTTCATAGCGACAGC ACGGGCGGAATAGAGTGGCTTAATTCTCGATCTATCCCCACGTATGCATCTGAATTAACA AATGAACTGCTTAAAAAAGACGGTAAGGTTCAAGCCACAAATTCATTTAGCGGAGTTAAC TATTGGCTAGTTAAAAATAAAATTGAAGTTTTTTATCCAGGCCCGGGACACACTCCAGAT AACGTAGTGGTTTGGTTGCCTGAAAGGAAAATATTATTCGGTGGTTGTTTTATTAAACCG TACGGTTTAGGCAATTTGGGTGACGCAAATATAGAAGCTTGGCCAAAGTCCGCCAAATTA TTAAAGTCCAAATATGGTAAGGCAAAACTGGTTGTTCCAAGTCACAGTGAAGTTGGAGAC GCATCACTCTTGAAACTTACATTAGAGCAGGCGGTTAAAGGGTTAAACGAAAGTAAAAAA CCATCAAAACCAAGCAACTAA PF00753 Lactamase_B function zinc ion binding function binding function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function ion binding function cation binding function transition metal ion binding process physiological process process drug metabolism process metabolism process antibiotic metabolism process cellular metabolism process antibiotic catabolism BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0000992 Protein DJ-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Protein DJ-1 Involved in protein binding and oxidative stress sensor Acts as a positive regulator of androgen receptor- dependent transcription. May function as a redox-sensitive chaperone and as a sensor for oxidative stress. Prevents aggregation of SNCA. Protects neurons against oxidative stress and cell death. Plays a role in fertilization. Has no proteolytic activity. Has cell-growth promoting activity and transforming activity PARK7 1p36.33-p36.12 Nucleus. Cytoplasm. Note=Associated with mitochondria in some cells, particularly after oxidative st None 6.78 19891.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:16369 GenAtlas PARK7 GeneCards PARK7 GenBank Gene Database D61380 GenBank Protein Database 30038760 UniProtKB Q99497 UniProt Accession PARK7_HUMAN Oncogene DJ1 Parkinson disease protein 7 >Protein DJ-1 MASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLED AKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFG SKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQ VKAPLVLKD >570 bp ATGGCTTCCAAAAGAGCTCTGGTCATCCTGGCTAAAGGAGCAGAGGAAATGGAGACGGTC ATCCCTGTAGATGTCATGAGGCGAGCTGGGATTAAGGTCACCGTTGCAGGCCTGGCTGGA AAAGACCCAGTACAGTGTAGCCGTGATGTGGTCATTTGTCCTGATGCCAGCCTTGAAGAT GCAAAAAAAGAGGGACCATATGATGTGGTGGTTCTACCAGGAGGTAATCTGGGCGCACAG AATTTATCTGAGTCTGCTGCTGTGAAGGAGATACTGAAGGAGCAGGAAAACCGGAAGGGC CTGATAGCCGCCATCTGTGCAGGTCCTACTGCTCTGTTGGCTCATGAAATAGGTTTTGGA AGTAAAGTTACAACACACCCTCTTGCTAAAGACAAAATGATGAATGGAGGTCATTACACC TACTCTGAGAATCGTGTGGAAAAAGACGGCCTGATTCTTACAAGCCGGGGGCCTGGGACC AGCTTCGAGTTTGCGCTTGCAATTGTTGAAGCCCTGAATGGCAAGGAGGTGGCGGCTCAA GTGAAGGCTCCACTTGTTCTTAAAGACTAG PF01965 DJ-1_PfpI BE0002534 Glyceraldehyde 3-phosphate dehydrogenase Alcaligenes xylosoxydans xylosoxydans unknown Glyceraldehyde 3-phosphate dehydrogenase Involved in glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) activity None 7.3 35754.0 Alcaligenes xylosoxydans xylosoxydans UniProtKB P83696 UniProt Accession P83696_ALCXX >Glyceraldehyde 3-phosphate dehydrogenase TIRVAINGYGRIGRNILRAHYEGGKSHDIEIVAINDLGDPKTNAHLTRYDTAHGKFPGTV SVNGSYMVVNGDKIRVDANRNPAQLPWGALKVDVVLECTGFFTTKEKAGAHIKGGAKKVI ISAPGGADVDATVVYGVNHGTLKSTDTVISNASCTTNCLAPLVKPLNDKLGLQDGLMTTV HAYTNNQVLTDVYHEDLRRARSATMSMIPTKTGAAAAVGDVLPELDGKLNGYAIRVPTIN VSIVDLSFVAKRNTTVEEVNGILKAASEGELKGILDYNTEPLVSVDYNHDPASSTVDASL TKVSGRLVKVSSWYDNEWGFSNRMLDTTVALMSAA PF02800 Gp_dh_C PF00044 Gp_dh_N function binding function catalytic activity function NAD binding function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor function cofactor binding function glyceraldehyde-3-phosphate dehydrogenase activity function coenzyme binding function glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) activity process hexose metabolism process glucose metabolism process physiological process process glucose catabolism process glycolysis process metabolism process cellular metabolism process alcohol metabolism process monosaccharide metabolism BE0002535 Peptide deformylase Staphylococcus aureus unknown Peptide deformylase Involved in iron ion binding Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity) def Cytoplasmic None 6.23 20559.0 Staphylococcus aureus GenBank Gene Database AY007227 UniProtKB P68826 UniProt Accession DEF_STAAU EC 3.5.1.88 PDF Polypeptide deformylase >Peptide deformylase MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVG LAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAG LVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKNHPLQPHTDA VEV >552 bp ATGTTAACAATGAAAGACATCATTAGAGATGGTCATCCAACTTTGCGTCAAAAAGCAGCT GAGTTAGAATTACCATTAACTAAAGAAGAAAAAGAAACATTAATCGCCATGAGAGAGTTT TTAGTAAATAGTCAAGATGAGGAAATCGCGAAACGATATGGTTTACGTTCAGGCGTTGGT TTGGCTGCACCTCAAATTAATATTTCTAAACGTATGATTGCTGTTTTAATACCAGATGAT GGCAGTGGCAAATCTTATGACTATATGCTTGTGAACCCAAAAATTGTAAGTCATAGCGTT CAAGAAGCTTATTTACCAACTGGTGAAGGTTGCCTTAGTGTCGATGATAATGTTGCTGGT CTAGTTCACCGTCATAATAGAATTACAATTAAAGCCAAAGACATCGAAGGTAATGATATA CAATTACGACTAAAAGGATATCCAGCAATTGTTTTCCAACATGAAATTGACCATTTAAAT GGTGTAATGTTCTATGATCACATTGACAAAAATCACCCATTACAACCACATACAGATGCT GTAGAAGTTTAA PF01327 Pep_deformylase function catalytic activity function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function ion binding function cation binding function transition metal ion binding function binding function iron ion binding process protein biosynthesis process metabolism process macromolecule metabolism process physiological process process macromolecule biosynthesis BE0002536 Peptide deformylase Streptococcus pneumoniae (strain ATCC BAA-255 / R6) unknown Peptide deformylase Involved in iron ion binding Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity) def Cytoplasmic None 4.87 22692.0 Streptococcus pneumoniae (strain ATCC BAA-255 / R6) GenBank Gene Database AE008502 UniProtKB Q8DP79 UniProt Accession DEF_STRR6 EC 3.5.1.88 PDF Polypeptide deformylase >Peptide deformylase MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPV MAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQ DAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHING IMFYDRINEKDPFAVKDGLLILE >612 bp ATGTCTGCAATAGAACGTATTACAAAAGCTGCTCACTTAATTGATATGAACGATATTATC CGTGAAGGGAATCCTACTCTACGCACGGTTGCTGAGGAAGTCACTTTCCCCCTATCTGAC CAGGAAATCATCCTAGGCGAAAAGATGATGCAATTCCTTAAACATTCCCAAGATCCTGTC ATGGCTGAAAAAATGGGACTCCGCGGTGGTGTTGGACTGGCTGCTCCCCAGTTAGATATC TCAAAACGCATTATCGCTGTTTTGGTACCTAATATTGTTGAAGAAGGCGAAACTCCACAG GAAGCCTACGATTTGGAAGCCATTATGTACAATCCAAAAATCGTCTCTCACTCTGTTCAA GATGCTGCTCTTGGCGAAGGAGAAGGTTGCCTGTCTGTTGACCGTAACGTGCCTGGCTAT GTTGTTCGCCATGCCCGCGTTACTGTTGACTACTTTGACAAAGATGGAGAAAAACACCGT ATCAAACTCAAAGGCTACAACTCCATTGTTGTTCAGCATGAAATTGACCACATTAACGGT ATCATGTTTTACGATCGCATCAATGAAAAAGACCCATTTGCAGTTAAAGATGGTTTACTG ATTCTTGAATAA PF01327 Pep_deformylase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function ion binding function cation binding function transition metal ion binding function binding function iron ion binding function catalytic activity function peptide deformylase activity function hydrolase activity process macromolecule metabolism process physiological process process macromolecule biosynthesis process protein biosynthesis process metabolism BE0002537 Sucrose phosphorylase Bifidobacterium adolescentis unknown Sucrose phosphorylase Involved in catalytic activity sucP Cytoplasmic None 4.77 56190.0 Bifidobacterium adolescentis GenBank Gene Database AF543301 UniProtKB Q84HQ2 UniProt Accession Q84HQ2_BIFAD EC 2.4.1.7 >Sucrose phosphorylase MKNKVQLITYADRLGDGTIKSMTDILRTRFDGVYDGVHILPFFTPFDGADAGFDPIDHTK VDERLGSWDDVAELSKTHNIMVDAIVNHMSWESKQFQDVLAKGEESEYYPMFLTMSSVFP NGATEEDLAGIYRPRPGLPFTHYKFAGKTRLVWVSFTPQQVDIDTDSDKGWEYLMSIFDQ MAASHVSYIRLDAVGYGAKEAGTSCFMTPKTFKLISRLREEGVKRGLEILIEVHSYYKKQ VEIASKVDRVYDFALPPLLLHALSTGHVEPVAHWTDIRPNNAVTVLDTHDGIGVIDIGSD QLDRSLKGLVPDEDVDNLVNTIHANTHGESQAATGAAASNLDLYQVNSTYYSALGCNDQH YIAARAVQFFLPGVPQVYYVGALAGKNDMELLRKTNNGRDINRHYYSTAEIDENLKRPVV KALNALAKFRNELDAFDGTFSYTTDDDTSISFTWRGETSQATLTFEPKRGLGVDNTTPVA MLEWEDSAGDHRSDDLIANPPVVA >1515 bp ATGAAAAACAAGGTGCAGCTCATCACTTACGCCGACCGCCTTGGCGACGGCACCATCAAG TCGATGACCGACATTCTGCGCACCCGCTTCGACGGCGTGTACGACGGCGTTCACATCCTG CCGTTCTTCACCCCGTTCGACGGCGCCGACGCAGGCTTCGACCCGATCGACCACACCAAG GTCGACGAACGTCTCGGCAGCTGGGACGACGTCGCCGAACTCTCCAAGACCCACAACATC ATGGTCGACGCCATCGTCAACCACATGAGTTGGGAATCCAAGCAGTTCCAGGACGTGCTG GCCAAGGGCGAGGAGTCCGAATACTATCCGATGTTCCTCACCATGAGCTCCGTGTTCCCG AACGGCGCCACCGAAGAGGACCTGGCCGGCATCTACCGTCCGCGTCCGGGCCTGCCGTTC ACCCACTACAAGTTCGCCGGCAAGACCCGCCTCGTGTGGGTCAGCTTCACCCCGCAGCAG GTGGACATCGACACCGATTCCGACAAGGGTTGGGAATACCTCATGTCGATTTTCGACCAG ATGGCCGCCTCTCACGTCAGCTACATCCGCCTCGACGCCGTCGGCTATGGCGCCAAGGAA GCCGGCACCAGCTGCTTCATGACCCCGAAGACCTTCAAGCTGATCTCCCGTCTGCGTGAG GAAGGCGTCAAGCGCGGTCTGGAAATCCTCATCGAAGTGCACTCCTACTACAAGAAGCAG GTCGAAATCGCATCCAAGGTGGACCGCGTCTACGACTTCGCCCTGCCTCCGCTGCTGCTG CACGCGCTGAGCACCGGCCACGTCGAGCCCGTCGCCCACTGGACCGACATACGCCCGAAC AACGCCGTCACCGTGCTCGATACGCACGACGGCATCGGCGTGATCGACATCGGCTCCGAC CAGCTCGACCGCTCGCTCAAGGGTCTCGTGCCGGATGAGGACGTGGACAACCTCGTCAAC ACCATCCACGCCAACACCCACGGCGAATCCCAGGCAGCCACTGGCGCCGCCGCATCCAAT CTCGACCTCTACCAGGTCAACAGCACCTACTATTCGGCGCTCGGGTGCAACGACCAGCAC TACATCGCCGCCCGCGCGGTGCAGTTCTTCCTGCCGGGCGTGCCGCAAGTCTACTACGTC GGCGCGCTCGCCGGCAAGAACGACATGGAGCTGCTGCGTAAGACGAATAACGGCCGCGAC ATCAATCGCCATTACTACTCCACCGCGGAAATCGACGAGAACCTCAAGCGTCCGGTCGTC AAGGCCCTGAACGCGCTCGCCAAGTTCCGCAACGAGCTCGACGCGTTCGACGGCACGTTC TCGTACACCACCGATGACGACACGTCCATCAGCTTCACCTGGCGCGGCGAAACCAGCCAG GCCACGCTGACGTTCGAGCCGAAGCGCGGTCTCGGTGTGGACAACACTACGCCGGTCGCC ATGTTGGAATGGGAGGATTCCGCGGGAGACCACCGTTCGGATGATCTGATCGCCAATCCG CCTGTCGTCGCCTGA PF00128 Alpha-amylase function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism BE0002538 Hypothetical conserved protein Geobacillus kaustophilus (strain HTA426) unknown Hypothetical conserved protein GK2698 None 4.77 24399.0 Geobacillus kaustophilus (strain HTA426) GenBank Gene Database BA000043 UniProtKB Q5KWF3 UniProt Accession Q5KWF3_GEOKA >Hypothetical conserved protein MTKRVLMVVTNHTTITDDHKTGLWLEEFAVPYLVFKEKGYDVKVASIQGGDVPLDPRSIN EKDPSWAEAEAALKNTTRLSKDDAHGFDAIFLPGGHGTMFDFPDNETLQYVLQQFAEDGR IIAAVCHGPSGLVNATYKDGTPIVKGKTITSFTDEEEREVGLDVHMPFLLESTLRLRGAN FVRGEKWTDFSVRDGNLITGQNPQSSRSTAEKVVAALEELA >666 bp TCACGCCAGTTCTTCCAGCGCGGCGACGACTTTCTCCGCCGTGCTTCGGCTTGATTGCGG GTTTTGCCCAGTGATCAAGTTGCCGTCGCGCACCGAGAAATCGGTCCACTTCTCGCCGCG GACGAAATTCGCCCCGCGCAGGCGCAAGGTGGACTCCAACAAAAACGGCATATGGACGTC AAGCCCGACTTCGCGTTCTTCTTCGTCTGTAAACGACGTGATCGTTTTTCCTTTCACAAT CGGCGTACCGTCTTTGTATGTGGCGTTCACCAGCCCTGACGGACCGTGGCAGACAGCGGC GATGATCCGGCCGTCTTCGGCAAACTGCTGCAAGACGTATTGGAGCGTTTCATTGTCGGG AAAATCGAACATCGTCCCGTGTCCACCGGGAAGGAAAATGGCGTCAAACCCGTGTGCATC GTCCTTGCTTAAACGTGTTGTGTTCTTCAGCGCTGCTTCCGCCTCGGCCCAAGACGGGTC TTTTTCATTGATGCTGCGCGGGTCAAGCGGCACATCACCGCCTTGAATGCTCGCCACTTT CACGTCATACCCTTTTTCTTTAAACACCAAATACGGCACGGCAAACTCTTCAAGCCAAAG CCCGGTTTTATGGTCGTCGGTGATCGTCGTATGGTTCGTCACCACCATGAGCACTCGTTT CGTCAT PF01965 DJ-1_PfpI BE0002539 Beta-crystallin B1 Human unknown Beta-crystallin B1 Crystallins are the dominant structural components of the vertebrate eye lens CRYBB1 22q11.2|22q12.1 None 8.88 28024.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2397 GenAtlas CRYBB1 GenBank Gene Database U35340 UniProtKB P53674 UniProt Accession CRBB1_HUMAN >Beta crystallin B1 MSQAAKASASATVAVNPGPDTKGKGAPPAGTSPSPGTTLAPTTVPITSAKAAELPPGNYR LVVFELENFQGRRAEFSGECSNLADRGFDRVRSIIVSAGPWVAFEQSNFRGEMFILEKGE YPRWNTWSSSYRSDRLMSFRPIKMDAQEHKISLFEGANFKGNTIEIQGDDAPSLWVYGFS DRVGSVKVSSGTWVGYQYPGYRGYQYLLEPGDFRHWNEWGAFQPQMQSLRRLRDKQWHLE GSFPVLATEPPK >759 bp ATGTCTCAGGCTGCAAAGGCCTCGGCCTCGGCCACAGTGGCGGTGAACCCAGGGCCTGAC ACCAAGGGGAAGGGGGCCCCACCTGCAGGAACATCCCCTAGTCCCGGCACTACCCTGGCC CCAACAACCGTGCCTATTACCAGCGCCAAGGCGGCGGAACTGCCTCCTGGGAACTACAGG CTGGTGGTCTTCGAACTGGAAAACTTCCAGGGCCGTCGAGCAGAATTCTCGGGGGAGTGC TCAAATCTGGCAGACCGTGGCTTCGACCGTGTGCGCAGCATCATTGTCTCCGCGGGACCC TGGGTCGCCTTTGAGCAGTCCAACTTCCGCGGGGAGATGTTCATCCTGGAGAAGGGCGAG TACCCTCGCTGGAACACATGGTCGAGCAGCTACCGCAGTGATCGGCTCATGTCCTTCCGG CCCATCAAAATGGATGCCCAGGAGCACAAAATCTCCCTGTTTGAAGGGGCCAACTTCAAG GGCAACACCATAGAGATCCAGGGGGACGACGCACCCAGTCTCTGGGTCTACGGCTTCAGT GACCGCGTGGGCAGCGTGAAGGTCTCCAGTGGAACATGGGTTGGCTATCAGTATCCTGGC TACCGCGGGTACCAGTACCTCCTAGAGCCTGGTGACTTCCGGCACTGGAATGAGTGGGGA GCCTTCCAGCCACAGATGCAGTCCCTGCGTCGCCTGCGTGACAAGCAGTGGCACCTCGAG GGGTCCTTCCCTGTCCTGGCCACAGAGCCCCCCAAGTGA PF00030 Crystall BE0002540 Alpha-glucosidase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown Alpha-glucosidase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Alpha-glycosidase with a very broad specificity. Hydrolyzes maltose and other small maltooligosaccharides but is inactive against the polymeric substrate starch. AglA is not specific with respect to the configuration at the C-4 position of its substrates because glycosidic derivatives of D-galactose are also hydrolyzed. Does not cleave beta-glycosidic bonds aglA Cytoplasmic None 5.75 55048.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AJ001089 UniProtKB O33830 UniProt Accession AGLA_THEMA EC 3.2.1.20 Maltase >Alpha-glucosidase MPSVKIGIIGAGSAVFSLRLVSDLCKTPGLSGSTVTLMDIDEERLDAILTIAKKYVEEVG ADLKFEKTMNLDDVIIDADFVINTAMVGGHTYLEKVRQIGEKYGYYRGIDAQEFNMVSDY YTFSNYNQLKYFVDIARKIEKLSPKAWYLQAANPIFEGTTLVTRTVPIKAVGFCHGHYGV MEIVEKLGLEEEKVDWQVAGVNHGIWLNRFRYNGGNAYPLLDKWIEEKSKDWKPENPFND QLSPAAIDMYRFYGVMPIGDTVRNSSWRYHRDLETKKKWYGEPWGGADSEIGWKWYQDTL GKVTEITKKVAKFIKENPSVRLSDLGSVLGKDLSEKQFVLEVEKILDPERKSGEQHIPFI DALLNDNKARFVVNIPNKGIIHGIDDDVVVEVPALVDKNGIHPEKIEPPLPDRVVKYYLR PRIMRMEMALEAFLTGDIRIIKELLYRDPRTKSDEQVEKVIEEILALPENEEMRKHYLKR >1380 bp ATGCCATCTGTGAAGATCGGTATCATCGGTGCGGGGAGCGCGGTGTTTTCTCTGAGGCTT GTGAGTGATCTTTGCAAAACGCCGGGACTCTCTGGCAGCACGGTCACCCTCATGGATATC GACGAAGAAAGACTCGACGCTATTCTGACCATCGCGAAAAAATACGTTGAAGAAGTGGGA GCGGATCTGAAATTCGAAAAAACCATGAATTTAGATGACGTCATCATCGACGCGGATTTT GTGATAAACACAGCGATGGTGGGTGGCCATACCTACTTGGAGAAGGTCAGACAGATCGGT GAGAAATACGGCTACTACAGAGGAATAGACGCTCAGGAGTTTAACATGGTCTCCGACTAC TACACCTTCTCCAACTACAACCAGCTCAAGTACTTCGTTGACATAGCAAGGAAGATAGAG AAGCTCTCCCCAAAAGCCTGGTACTTGCAGGCAGCGAACCCCATTTTCGAGGGAACAACC CTTGTGACAAGAACGGTTCCCATAAAGGCAGTGGGATTCTGCCATGGACACTACGGCGTG ATGGAGATCGTAGAGAAACTGGGGCTGGAAGAAGAAAAAGTAGATTGGCAGGTCGCAGGA GTGAACCACGGTATCTGGCTGAATAGGTTCAGATACAACGGGGGGAACGCGTATCCCCTC CTTGACAAGTGGATCGAGGAAAAATCAAAAGATTGGAAACCAGAGAACCCCTTCAACGAC CAGCTCTCTCCCGCCGCGATAGACATGTACAGATTCTACGGTGTGATGCCCATCGGTGAC ACCGTGAGAAACTCTTCGTGGAGGTACCACAGGGATCTTGAAACCAAGAAGAAGTGGTAC GGTGAACCCTGGGGAGGAGCAGATTCTGAAATAGGCTGGAAATGGTACCAAGACACGCTT GGAAAGGTCACGGAGATCACAAAGAAGGTGGCAAAGTTCATCAAAGAAAATCCGTCCGTG AGGCTCTCCGACCTTGGAAGTGTTCTGGGGAAAGACCTCTCAGAAAAGCAGTTTGTGCTC GAAGTGGAGAAAATTCTCGATCCAGAAAGAAAGAGTGGAGAGCAGCACATCCCATTCATC GATGCGCTGCTGAACGATAACAAGGCAAGATTCGTGGTGAACATACCAAATAAAGGTATC ATTCACGGAATAGACGATGACGTGGTTGTTGAAGTCCCAGCCCTTGTGGACAAGAACGGA ATCCATCCCGAGAAGATCGAACCACCGCTTCCAGATCGCGTGGTCAAGTACTACCTGAGA CCCAGAATCATGAGGATGGAAATGGCTCTGGAGGCGTTTCTAACGGGTGACATAAGGATC ATAAAAGAACTTCTCTACAGAGATCCAAGGACAAAGAGCGATGAACAGGTAGAAAGGTGA PF02056 Glyco_hydro_4 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function hydrolase activity function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process macromolecule metabolism process generation of precursor metabolites and energy process carbohydrate metabolism process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process physiological process process tricarboxylic acid cycle intermediate metabolism BE0001879 Hydroxyethylthiazole kinase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Hydroxyethylthiazole kinase Coenzyme transport and metabolism ATP + 4-methyl-5-(2-hydroxyethyl)thiazole = ADP + 4-methyl-5-(2-phosphonooxyethyl)thiazole thiM None 5.58 28214.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 UniProtKB P39593 UniProt Accession THIM_BACSU 4-methyl-5-beta- hydroxyethylthiazole kinase EC 2.7.1.50 TH kinase Thz kinase >Hydroxyethylthiazole kinase MDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAG ALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGATPFRTESARDIIREVRLAAI RGNAAEIAHTVGVTDWLIKGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHV YTLHNGHKLLTKVTGAGCLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKG PGSFQIELLNKLSTVTEQDVQEWATIERVTVS >819 bp ATGGATGCACAATCAGCAGCAAAATGTCTTACGGCTGTCCGCCGGCATAGCCCACTGGTG CATAGCATAACCAACAATGTCGTAACGAATTTCACAGCAAACGGCCTGCTCGCGCTCGGC GCATCGCCCGTTATGGCGTACGCAAAAGAAGAGGTCGCCGATATGGCGAAAATTGCGGGT GCACTCGTTTTAAATATCGGAACACTGAGCAAGGAGTCAGTCGAAGCGATGATCATCGCG GGAAAATCAGCTAATGAACATGGCGTTCCCGTCATTCTTGATCCTGTCGGTGCCGGAGCA ACACCGTTCCGCACTGAATCGGCACGTGACATCATTCGTGAGGTGCGCCTTGCTGCAATC AGAGGAAATGCGGCGGAAATTGCCCATACCGTCGGCGTGACCGATTGGCTGATCAAAGGT GTTGATGCGGGTGAAGGTGGAGGCGACATCATCCGGCTGGCTCAGCAGGCGGCACAAAAG CTAAACACGGTCATTGCGATAACTGGTGAAGTTGATGTCATAGCCGACACGTCACATGTA TACACCCTTCATAACGGCCACAAGCTGCTGACAAAAGTGACAGGCGCCGGTTGCCTGCTG ACTTCCGTCGTCGGTGCGTTTTGCGCTGTGGAAGAAAATCCATTGTTTGCTGCTATTGCG GCCATTTCTTCGTATGGGGTCGCCGCTCAGCTTGCCGCACAGCAGACGGCTGACAAAGGC CCTGGAAGCTTTCAGATTGAATTGCTGAACAAGCTTTCAACTGTTACTGAACAAGACGTC CAAGAATGGGCGACTATAGAAAGGGTGACTGTCTCATGA PF02110 HK function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity function catalytic activity function hydroxyethylthiazole kinase activity process metabolism process cellular metabolism process vitamin metabolism process water-soluble vitamin metabolism process thiamin and derivative metabolism process thiamin metabolism process physiological process process thiamin biosynthesis BE0001705 M-phase inducer phosphatase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown M-phase inducer phosphatase 2 Involved in protein tyrosine phosphatase activity Tyrosine protein phosphatase which functions as a dosage-dependent inducer of mitotic progression. Directly dephosphorylates CDC2 and stimulates its kinase activity. The three isoforms seem to have a different level of activity CDC25B 20p13 Centrosome None 6.36 64988.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1726 GenAtlas CDC25B GeneCards CDC25B GenBank Gene Database M81934 GenBank Protein Database 180173 UniProtKB P30305 UniProt Accession MPIP2_HUMAN Dual specificity phosphatase Cdc25B EC 3.1.3.48 >M-phase inducer phosphatase 2 MEVPQPEPAPGSALSPAGVCGGAQRPGHLPGLLLGSHGLLGSPVRAAASSPVTTLTQTMH DLAGLGSETPKSQVGTLLFRSRSRLTHLSLSRRASESSLSSESSESSDAGLCMDSPSPMD PHMAEQTFEQAIQAASRIIRNEQFAIRRFQSMPVRLLGHSPVLRNITNSQAPDGRRKSEA GSGAASSSGEDKENDGFVFKMPWKPTHPSSTHALAEWASRREAFAQRPSSAPDLMCLSPD RKMEVEELSPLALGRFSLTPAEGDTEEDDGFVDILESDLKDDDAVPPGMESLISAPLVKT LEKEEEKDLVMYSKCQRLFRSPSMPCSVIRPILKRLERPQDRDTPVQNKRRRSVTPPEEQ QEAEEPKARVLRSKSLCHDEIENLLDSDHRELIGDYSKAFLLQTVDGKHQDLKYISPETM VALLTGKFSNIVDKFVIVDCRYPYEYEGGHIKTAVNLPLERDAESFLLKSPIAPCSLDKR VILIFHCEFSSERGPRMCRFIRERDRAVNDYPSLYYPEMYILKGGYKEFFPQHPNFCEPQ DYRPMNHEAFKDELKTFRLKTRSWAGERSRRELCSRLQDQ >1701 bp ATGGAGGTGCCCCAGCCGGAGCCCGCGCCAGGCTCGGCTCTCAGTCCAGCAGGCGTGTGC GGTGGCGCCCAGCGTCCGGGCCACCTCCCGGGCCTCCTGCTGGGATCTCATGGCCTCCTG GGGTCCCCGGTGCGGGCGGCCGCTTCCTCGCCGGTCACCACCCTCACCCAGACCATGCAC GACCTCGCCGGGCTCGGCAGCCGCAGCCGCCTGACGCACCTATCCCTGTCTCGACGGGCA TCCGAATCCTCCCTGTCGTCTGAATCCTCCGAATCTTCTGATGCAGGTCTCTGCATGGAT TCCCCCAGCCCTATGGACCCCCACATGGCGGAGCAGACGTTTGAACAGGCCATCCAGGCA GCCAGCCGGATCATTCGAAACGAGCAGTTTGCCATCAGACGCTTCCAGTCTATGCCGGTG AGGCTGCTGGGCCACAGCCCCGTGCTTCGGAACATCACCAACTCCCAGGCGCCCGACGGC CGGAGGAAGAGCGAGGCGGGCAGTGGAGCTGCCAGCAGCTCTGGGGAAGACAAGGAGAAT GATGGATTTGTCTTCAAGATGCCATGGAAGCCCACACATCCCAGCTCCACCCATGCTCTG GCAGAGTGGGCCAGCCGCAGGGAAGCCTTTGCCCAGAGACCCAGCTCGGCCCCCGACCTG ATGTGTCTCAGTCCTGACCGGAAGATGGAAGTGGAGGAGCTCAGCCCCCTGGCCCTAGGT CGCTTCTCTCTGACCCCTGCAGAGGGGGATACTGAGGAAGATGATGGATTTGTGGACATC CTAGAGAGTGACTTAAAGGATGATGATGCAGTTCCCCCAGGCATGGAGAGTCTCATTAGT GCCCCACTGGTCAAGACCTTGGAAAAGGAAGAGGAAAAGGACCTCGTCATGTACAGCAAG TGCCAGCGGCTCTTCCGCTCTCCGTCCATGCCCTGCAGCGTGATCCGGCCCATCCTCAAG AGGCTGGAGCGGCCCCAGGACAGGGACACGCCCGTGCAGAATAAGCGGAGGCGGAGCGTG ACCCCTCCTGAGGAGCAGCAGGAGGCTGAGGAACCTAAAGCCCGCGTCCTCCGCTCAAAA TCACTGTGTCACGATGAGATCGAGAACCTCCTGGACAGTGACCACCGAGAGCTGATTGGA GATTACTCTAAGGCCTTCCTCCTACAGACAGTAGACGGAAAGCACCAAGACCTCAAGTAC ATCTCACCAGAAACGATGGTGGCCCTATTGACGGGCAAGTTCAGCAACATCGTGGATAAG TTTGTGATTGTAGACTGCAGATACCCCTATGAATATGAAGGCGGGCACATCAAGACTGCG GTGAACTTGCCCCTGGAACGCGACGCCGAGAGCTTCCTACTGAAGAGCCCCATCGCGCCC TGTAGCCTGGACAAGAGAGTCATCCTCATTTTCCACTGTGAATTCTCATCTGAGCGTGGG CCCCGCATGTGCCGTTTCATCAGGGAACGAGACCGTGCTGTCAACGACTACCCCAGCCTC TACTACCCTGAGATGTATATCCTGAAAGGCGGCTACAAGGAGTTCTTCCCTCAGCACCCG AACTTCTGTGAACCCCAGGACTACCGGCCCATGAACCACGAGGCCTTCAAGGATGAGCTA AAGACCTTCCGCCTCAAGACTCGCAGCTGGGCTGGGGAGCGGAGCCGGCGGGAGCTCTGT AGCCGGCTGCAGGACCAGTGA PF00581 Rhodanese PF06617 M-inducer_phosp component cell component intracellular function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function catalytic activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function hydrolase activity function protein tyrosine phosphatase activity process macromolecule metabolism process protein amino acid dephosphorylation process biopolymer metabolism process cell cycle process biopolymer modification process M phase process protein modification process M phase of mitotic cell cycle process physiological process process cellular physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS -0.54 ALOGPS Water Solubility 5.75e+01 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2R)-2-amino-3-(selanylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-selanyl cysteine ChemAxon Molecular Weight 200.12 ChemAxon Monoisotopic Weight 200.936270991 ChemAxon SMILES N[C@@H](CS[SeH])C(O)=O ChemAxon Molecular Formula C3H7NO2SSe ChemAxon InChI InChI=1S/C3H7NO2SSe/c4-2(1-7-8)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1 ChemAxon InChIKey InChIKey=KRUPEGHZMWTFPP-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 41.35 ChemAxon Polarizability 14 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.17 ChemAxon pKa (strongest basic) 9.05 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936565 PubChem Substance 46506767 PDB CSZ BE0001511 Cysteine desulfurase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cysteine desulfurase Amino acid transport and metabolism Cysteine desulfurases mobilize the sulfur from L- cysteine to yield L-alanine, an essential step in sulfur metabolism for biosynthesis of a variety of sulfur-containing biomolecules. Component of the suf operon, which is activated and required under specific conditions such as oxidative stress and iron limitation. Acts as a potent selenocysteine lyase in vitro, that mobilizes selenium from L-selenocysteine. Selenocysteine lyase activity is however unsure in vivo sufS Cytoplasm None 6.32 44434.0 Escherichia coli (strain K12) GenBank Gene Database AB055108 GenBank Protein Database 12619308 UniProtKB P77444 UniProt Accession SUFS_ECOLI EC 2.8.1.7 EC 4.4.1.16 SCL Selenocysteine beta-lyase Selenocysteine lyase Selenocysteine reductase >Cysteine desulfurase MIFSVDKVRADFPVLSREVNGLPLAYLDSAASAQKPSQVIDAEAEFYRHGYAAVHRGIHT LSAQATEKMENVRKRASLFINARSAEELVFVRGTTEGINLVANSWGNSNVRAGDNIIISQ MEHHANIVPWQMLCARVGAELRVIPLNPDGTLQLETLPTLFDEKTRLLAITHVSNVLGTE NPLAEMITLAHQHGAKVLVDGAQAVMHHPVDVQALDCDFYVFSGHKLYGPTGIGILYVKE ALLQEMPPWEGGGSMIATVSLSEGTTWTKAPWRFEAGTPNTGGIIGLGAALEYVSALGLN NIAEYEQNLMHYALSQLESVPDLTLYGPQNRLGVIAFNLGKHHAYDVGSFLDNYGIAVRT GHHCAMPLMAYYNVPAMCRASLAMYNTHEEVDRLVTGLQRIHRLLG >1221 bp ATGATTTTTTCCGTCGACAAAGTGCGGGCCGACTTTCCGGTGCTTTCGCGTGAGGTAAAC GGTTTGCCGCTGGCTTATCTCGACAGCGCCGCCAGTGCGCAGAAACCGAGCCAGGTGATT GACGCCGAGGCCGAGTTTTATCGTCATGGCTACGCGGCGGTGCATCGTGGTATTCATACC TTAAGCGCCCAGGCGACCGAGAAAATGGAGAACGTGCGCAAGCGGGCATCGCTGTTTATT AATGCCCGTTCGGCGGAAGAGCTGGTGTTCGTCCGCGGCACGACGGAAGGGATCAATCTG GTCGCCAATAGCTGGGGCAACAGCAACGTGCGGGCGGGCGATAACATCATCATCAGTCAG ATGGAGCACCACGCTAACATTGTTCCCTGGCAGATGCTTTGCGCACGCGTTGGCGCAGAG CTGCGTGTGATCCCGCTCAATCCCGATGGTACGTTGCAACTGGAGACGCTGCCTACGCTG TTTGATGAGAAAACTCGCCTGCTGGCAATTACTCATGTCTCCAACGTGCTTGGCACAGAA AATCCACTGGCGGAAATGATCACGCTTGCGCACCAGCATGGCGCAAAAGTGCTGGTGGAT GGCGCTCAGGCGGTGATGCATCATCCGGTGGATGTTCAGGCGCTGGATTGCGACTTTTAC GTGTTCTCCGGGCATAAACTGTATGGCCCCACCGGAATTGGCATTCTTTATGTGAAAGAA GCCTTGTTGCAGGAGATGCCGCCGTGGGAAGGGGGCGGTTCTATGATCGCCACCGTCAGC CTGAGTGAAGGCACTACCTGGACCAAAGCACCATGGCGGTTTGAAGCCGGTACACCCAAT ACCGGGGGCATCATTGGTCTTGGCGCGGCGCTGGAGTATGTTTCGGCGCTGGGGCTTAAT AACATAGCCGAGTATGAACAGAATCTGATGCATTATGCGCTATCACAGCTGGAATCTGTA CCGGATCTCACTCTCTATGGCCCACAAAACAGGCTTGGCGTTATTGCTTTTAATCTCGGT AAACACCACGCCTATGATGTTGGCAGTTTTCTCGATAATTACGGCATTGCTGTGCGTACC GGACATCACTGCGCAATGCCATTGATGGCCTATTACAACGTCCCTGCGATGTGTCGGGCG TCGCTGGCCATGTATAACACCCATGAAGAAGTGGATCGTCTGGTGACCGGCCTGCAACGT ATTCACCGTTTGCTGGGATAA PF00266 Aminotran_5 function catalytic activity function transferase activity, transferring sulfur-containing groups function sulfurtransferase activity function cysteine desulfurase activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function binding function transaminase activity process sulfur amino acid metabolism process cysteine metabolism process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -3 ALOGPS logS -0.8 ALOGPS Water Solubility 3.37e+01 g/l ALOGPS logP -3.6 ChemAxon IUPAC Name (2R)-2-amino-3-[(hydroxyarsanyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name thiarsahydroxy-cysteine ChemAxon Molecular Weight 213.087 ChemAxon Monoisotopic Weight 212.944085234 ChemAxon SMILES N[C@@H](CS[AsH]O)C(O)=O ChemAxon Molecular Formula C3H8AsNO3S ChemAxon InChI InChI=1S/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1 ChemAxon InChIKey InChIKey=SHJQITKLZDPXCU-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 30.8 ChemAxon Polarizability 15.65 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.47 ChemAxon pKa (strongest basic) 8.79 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936222 PubChem Substance 46505856 ChemSpider 3819264 PDB CZZ BE0001321 Arsenate reductase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenate reductase Inorganic ion transport and metabolism Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of arsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resistance arsC None 4.99 15831.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151859 UniProtKB P08692 UniProt Accession ARSC1_ECOLX Arsenical pump modifier EC 1.20.4.1 >Arsenate reductase MSNITIYHNPACGTSRNTLEMIRNSGTEPTIILYLENPPSRDELVKLIADMGISVRALLR KNVEPYEQLGLAEDKFTDDQLIDFMLQHPILINRPIVVTPLGTRLCRPSEVVLDILQDAQ KGAFTKEDGEKVVDEAGKRLK >426 bp ATGAGCAACATCACTATTTATCATAACCCAGCCTGCGGCACCTCGCGTAATACGCTGGAG ATGATCCGCAACAGCGGTACCGAGCCGACCATTATTCTTTACCTTGAAAACCCGCCTTCG AGGGATGAGCTGGTTAAACTTATTGCCGATATGGGTATTTCAGTACGAGCGCTGCTGCGT AAAAACGTTGAACCTTACGAGCAACTGGGTCTTGCAGAAGATAAATTTACTGACGATCAG CTCATCGACTTTATGTTGCAACACCCAATTCTGATTAACCGTCCGATCGTGGTTACGCCG CTGGGAACCAGACTGTGCCGTCCTTCTGAAGTGGTTCTGGATATCCTACAGGATGCGCAG AAAGGGGCTTTCACTAAGGAAGACGGTGAAAAAGTCGTTGATGAAGCAGGAAAACGGCTG AAATAA PF03960 ArsC function oxidoreductase activity function arsenate reductase activity function arsenate reductase (glutaredoxin) activity function catalytic activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -3 ALOGPS logS 0.54 ALOGPS Water Solubility 4.70e+02 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name [(2R)-2-amino-2-carboxyethane]sulfinyl ChemAxon Traditional IUPAC Name (2R)-2-amino-2-carboxyethanesulfinyl ChemAxon Molecular Weight 136.15 ChemAxon Monoisotopic Weight 136.006838753 ChemAxon SMILES N[C@@H](C[S]=O)C(O)=O ChemAxon Molecular Formula C3H6NO3S ChemAxon InChI InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1 ChemAxon InChIKey InChIKey=KLKIIDDWGJYRSN-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 28.88 ChemAxon Polarizability 11.78 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.42 ChemAxon pKa (strongest basic) 8.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936656 PubChem Substance 46509121 ChemSpider 10752581 PDB CSX BE0001513 Aspartate 1-decarboxylase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate 1-decarboxylase Coenzyme transport and metabolism L-aspartate = beta-alanine + CO(2) panD None 6.09 13834.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24050337 UniProtKB P0A793 UniProt Accession PAND_SHIFL Aspartate 1-decarboxylase precursor Aspartate alpha- decarboxylase EC 4.1.1.11 >Aspartate 1-decarboxylase precursor MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAI AAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKA IPVQVA >369 bp TCAAGCAACCTGTACCGGAATCGCTTTCGCGGTACGTTTCATTTCATTGTCGCCTTCAAA ATAGGCGACATTGGGTCGCCAGGTGCGAGCTTCTTCATCTGGCATGGTAACGAAGCTGGC GATGATGACAATATCGCCGACGCTGGCGCAGTGGGCCGCCGCACCGTTAACAGAAATAAT TCTCGAACCGCGTTCTGCCGCGATGGCATAAGTGGAGAAACGCTTGCCGTTGGTGACATT CCAGATATCGATGGCTTCGTTTTCGAGAATACCGGCTGCGTCAAGAAAATCCTGGTCAAT GGCGCAAGAACCTTCATAGTGCAGGTCCGCATGAGTCACTTTCACGCGGTGGAGTTTGCC CTGCAGCAT PF02261 Asp_decarbox function carboxy-lyase activity function aspartate 1-decarboxylase activity function catalytic activity function lyase activity function carbon-carbon lyase activity process amino acid metabolism process amino acid and derivative metabolism process pyruvate family amino acid metabolism process alanine metabolism process physiological process process alanine biosynthesis process metabolism process cellular metabolism BE0002148 Prolyl endopeptidase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003065 Exopolyphosphatase Aquifex aeolicus (strain VF5) unknown Exopolyphosphatase Nucleotide transport and metabolism ppx None 8.14 35497.0 Aquifex aeolicus (strain VF5) GenBank Gene Database AE000657 UniProtKB O67040 UniProt Accession O67040_AQUAE >Exopolyphosphatase MSLDNKPIMRVASIDIGSYSVRLTIAQIKDGKLSIILERGRITSLGTKVKETGRLQEDRI EETIQVLKEYKKLIDEFKVERVKAVATEAIRRAKNAEEFLERVKREVGLVVEVITPEQEG RYAYLAVAYSLKPEGEVCVVDQGGGSTEYVFGKGYKVREVISLPIGIVNLTETFFKQDPP TEEEVKRFFEFLEKELSKVKKPVDTIVGLGGTITTLAALEYNVYPYDPQKVHGKVLTYGQ IKKWFDTFKEIPSEERSKRFRQVEDRRAKVILAGIGIFLKTLEIFEKDCLIVSDWGLREG VLVSEVLKENHS >939 bp TTAGGAATGATTTTCCTTTAATACTTCACTCACGAGAACGCCTTCTCTGAGTCCCCAGTC GCTCACGATTAAACAATCCTTTTCAAAAATTTCTAAGGTTTTTAAGAATATGCCTATTCC CGCGAGGATTACCTTTGCCCTCCTGTCCTCAACCTGCCTGAACCTCTTACTCCTTTCCTC CGAAGGGATTTCTTTGAAAGTATCAAACCACTTCTTTATCTGTCCGTAAGTCAAAACTTT TCCGTGAACTTTCTGTGGGTCGTAAGGGTAAACGTTATACTCAAGTGCCGCCAGAGTCGT TATAGTTCCGCCCAGTCCCACAATCGTGTCAACAGGTTTCTTTACCTTACTAAGTTCCTT CTCTAAAAATTCAAAAAATCTTTTGACTTCCTCTTCCGTTGGAGGGTCCTGCTTGAAGAA GGTCTCGGTCAAGTTCACTATACCTATGGGTAGGGAAATTACTTCCCTCACTTTATACCC CTTTCCGAAAACGTATTCCGTTGAACCACCCCCCTGGTCCACTACACAAACCTCTCCTTC GGGCTTTAAAGAGTATGCAACCGCAAGGTAGGCATATCTCCCTTCCTGTTCGGGAGTAAT CACTTCAACTACGAGTCCGACTTCTCTTTTTACCCTCTCCAGAAATTCCTCTGCGTTTTT TGCCCTCCTTATTGCCTCCGTTGCTACGGCCTTTACCCGTTCTACCTTGAATTCATCAAT TAACTTCTTATACTCCTTCAGCACCTGAATGGTTTCCTCTATCCTGTCCTCTTGAAGCCT TCCCGTTTCCTTTACCTTTGTCCCGAGGGAGGTAATCCTTCCCCTCTCAAGGATTATGGA GAGTTTTCCGTCTTTGATTTGGGCTATCGTTAGTCTCACGGAGTAGGAGCCTATGTCTAT GGACGCCACCCTCATAATTGGTTTATTATCTAAAGACAT PF02541 Ppx-GppA BE0003066 Conserved protein Mycobacterium tuberculosis unknown Conserved protein Involved in FMN binding Rv2991 None 6.52 18204.0 Mycobacterium tuberculosis GenBank Gene Database BX842581 UniProtKB O53240 UniProt Accession O53240_MYCTU >Hypothetical protein MGTKQRADIVMSEAEIADFVNSSRTGTLATIGPDGQPHLTAMWYAVIDGEIWLETKAKSQ KAVNLRRDPRVSFLLEDGDTYDTLRGVSFEGVAEIVEEPEALHRVGVSVWERYTGPYTDE CKPMVDQMMNKRVGVRIVARRTRSWDHRKLGLPHMSVGGSTAP >492 bp ATGGGAACCAAACAGCGCGCCGACATCGTCATGTCCGAGGCTGAAATCGCCGACTTCGTC AACTCGAGCCGTACCGGAACGCTGGCCACCATCGGACCCGACGGCCAGCCGCACTTGACG GCGATGTGGTATGCCGTGATCGACGGCGAAATCTGGCTGGAGACCAAGGCCAAGTCGCAG AAGGCCGTCAACCTCCGACGGGATCCGCGGGTGAGCTTCCTGCTTGAAGACGGCGACACC TACGACACGCTGCGCGGCGTGTCGTTCGAGGGCGTTGCCGAGATCGTCGAGGAGCCCGAG GCGCTGCACCGCGTCGGGGTCAGCGTGTGGGAACGCTACACCGGCCCCTACACCGACGAG TGCAAACCGATGGTCGACCAGATGATGAACAAGCGGGTCGGTGTGCGCATCGTGGCCCGT CGGACCCGCTCGTGGGATCACCGCAAGCTGGGGCTGCCACACATGTCGGTGGGTGGCTCG ACCGCCCCGTAG PF01243 Pyridox_oxidase function FMN binding function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH2 group of donors function binding function oxidoreductase activity, acting on the CH-NH2 group of donors, oxygen as acceptor function pyridoxamine-phosphate oxidase activity function catalytic activity function nucleotide binding process vitamin metabolism process water-soluble vitamin metabolism process physiological process process vitamin B6 metabolism process metabolism process pyridoxine metabolism process cellular metabolism process pyridoxine biosynthesis BE0003067 Probable thiol peroxidase Mycobacterium tuberculosis unknown Probable thiol peroxidase Involved in oxidoreductase activity Has antioxidant activity. Could remove peroxides or H(2)O(2) (By similarity) tpx None 4.12 16896.0 Mycobacterium tuberculosis GenBank Gene Database BX842578 UniProtKB P66952 UniProt Accession TPX_MYCTU EC 1.11.1.- >Probable thiol peroxidase MAQITLRGNAINTVGELPAVGSPAPAFTLTGGDLGVISSDQFRGKSVLLNIFPSVDTPVC ATSVRTFDERAAASGATVLCVSKDLPFAQKRFCGAEGTENVMPASAFRDSFGEDYGVTIA DGPMAGLLARAIVVIGADGNVAYTELVPEIAQEPNYEAALAALGA >498 bp ATGGCACAGATAACCCTGCGAGGAAACGCGATCAATACCGTCGGTGAGCTACCTGCTGTC GGATCCCCGGCCCCGGCCTTCACCCTGACCGGGGGCGATCTGGGGGTGATCAGCAGCGAC CAGTTCCGGGGTAAGTCCGTGTTGCTGAACATCTTTCCATCCGTGGACACACCGGTGTGC GCGACGAGTGTGCGAACCTTCGACGAGCGTGCGGCGGCAAGTGGCGCTACCGTGCTGTGT GTCTCGAAGGATCTGCCGTTCGCCCAGAAGCGCTTCTGCGGCGCCGAGGGCACCGAAAAC GTCATGCCCGCGTCGGCATTCCGGGACAGCTTCGGCGAGGATTACGGCGTGACCATCGCC GACGGGCCGATGGCCGGGCTGCTCGCCCGCGCAATCGTGGTGATCGGCGCGGACGGCAAC GTCGCCTACACGGAATTGGTGCCGGAAATCGCGCAAGAACCCAACTACGAAGCGGCGCTG GCCGCGCTGGGCGCCTAG PF08534 Redoxin function thiol peroxidase activity function antioxidant activity function peroxidase activity BE0002390 Superoxide dismutase [Cu-Zn] Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Superoxide dismutase [Cu-Zn] Involved in copper, zinc superoxide dismutase activity Destroys radicals which are normally produced within the cells and which are toxic to biological systems SOD1 Cytoplasm None 6.07 15936.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11179 GenAtlas SOD1 GeneCards SOD1 GenBank Gene Database L44139 UniProtKB P00441 UniProt Accession SODC_HUMAN EC 1.15.1.1 >Superoxide dismutase [Cu-Zn] MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTS AGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVV HEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ >465 bp ATGGCGACGAAGGCCGTGTGCGTGCTGAAGGGCGACGGCCCAGTGCAGGGCATCATCAAT TTCGAGCAGAAGGAAAGTAATGGACCAGTGAAGGTGTGGGGAAGCATTAAAGGACTGACT GAAGGCCTGCATGGATTCCATGTTCATGAGTTTGGAGATAATACAGCAGGCTGTACCAGT GCAGGTCCTCACTTTAATCCTCTATCCAGAAAACACGGTGGGCCAAAGGATGAAGAGAGG CATGTTGGAGACTTGGGCAATGTGACTGCTGACAAAGATGGTGTGGCCGATGTGTCTATT GAAGGTTCTGTGATCTCACTCTCAGGAGACCATTGCATCATTGGCCGCACACTGGTGGTC CATGAAAAAGCAGATGACTTGGGCAAAGGTGGAAATGAAGAAAGTACAAAGACAGGAAAC GCTGGAAGTCGTTTGGCTTGTGGTGTAATTGGGATCGCCCAATAA PF00080 Sod_Cu function oxidoreductase activity function ion binding function metal ion binding function oxidoreductase activity, acting on superoxide radicals as acceptor function binding function superoxide dismutase activity function copper, zinc superoxide dismutase activity function catalytic activity process oxygen and reactive oxygen species metabolism process superoxide metabolism process physiological process process metabolism process cellular metabolism BE0002597 NADH peroxidase Enterococcus faecalis (strain ATCC 700802 / V583) unknown NADH peroxidase Involved in oxidoreductase activity Peroxidase whose active site is a redox-active cysteine- sulfenic acid npr None 4.56 49566.0 Enterococcus faecalis (strain ATCC 700802 / V583) GenBank Gene Database X62755 UniProtKB P37062 UniProt Accession NAPE_ENTFA EC 1.11.1.1 Npx NPXase >NADH peroxidase MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRY MTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDI PGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDI LDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVV AVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALAT NARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVE DYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYA DFFFQPAFDKPWNIINTAALEAVKQER >1344 bp ATGAAAGTTATTGTTTTAGGATCATCACATGGAGGTTATGAAGCGGTAGAGGAATTACTA AATCTTCATCCTGATGCAGAAATTCAATGGTATGAGAAAGGTGATTTTATCTCATTCTTG TCTTGTGGCATGCAGTTGTACCTAGAAGGAAAAGTGAAAGATGTTAATTCTGTTCGCTAT ATGACTGGCGAAAAAATGGAGAGCCGTGGTGTAAATGTCTTTTCTAATACTGAAATTACA GCGATTCAACCAAAAGAACATCAAGTGACAGTGAAAGATTTAGTGTCAGGTGAAGAACGT GTTGAAAATTATGATAAATTAATCATCAGTCCCGGAGCTGTCCCATTTGAATTAGATATT CCAGGTAAAGATTTGGATAATATTTACTTGATGCGTGGTCGTCAATGGGCCATTAAATTA AAACAAAAAACAGTAGATCCAGAAGTCAATAATGTGGTTGTGATTGGTAGTGGTTATATT GGGATTGAAGCTGCCGAAGCATTTGCAAAAGCCGGTAAAAAGGTTACCGTTATTGATATT TTAGATCGTCCATTAGGGGTGTATCTAGATAAAGAATTTACAGATGTTTTAACAGAAGAG ATGGAAGCCAATAACATTACCATTGCAACTGGTGAAACAGTTGAACGTTACGAAGGCGAC GGTCGTGTGCAAAAAGTCGTTACAGATAAAAATGCGTACGATGCTGATTTGGTCGTTGTA GCGGTTGGTGTCCGTCCAAACACTGCTTGGTTAAAAGGTACCTTAGAATTACATCCGAAT GGCCTAATCAAGACGGATGAATACATGCGGACAAGTGAGCCAGATGTATTTGCAGTAGGG GATGCTACGTTAATTAAATACAATCCTGCAGACACAGAAGTAAATATTGCCTTAGCAACG AATGCTCGTAAACAAGGTCGCTTTGCTGTGAAAAACCTAGAGGAACCAGTTAAACCTTTC CCTGGTGTTCAAGGATCTTCTGGCTTGGCCGTCTTTGATTATAAATTTGCTTCAACAGGG ATTAACGAAGTCATGGCTCAAAAATTAGGAAAAGAAACAAAAGCGGTGACAGTAGTAGAA GACTACTTGATGGACTTTAATCCAGACAAACAAAAAGCTTGGTTTAAATTAGTGTATGAT CCTGAAACAACACAAATTTTAGGCGCTCAATTAATGTCAAAAGCAGATTTAACTGCAAAC ATTAATGCTATTTCATTAGCGATTCAAGCCAAAATGACAATTGAAGACTTAGCCTATGCG GATTTCTTCTTCCAACCAGCGTTTGACAAACCTTGGAATATTATTAATACAGCGGCTTTA GAAGCGGTGAAACAAGAACGTTAA PF00070 Pyr_redox PF07992 Pyr_redox_2 PF02852 Pyr_redox_dim component cell component intracellular component cytoplasm function disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound CSR logP -3 ALOGPS logS -0.78 ALOGPS Water Solubility 4.04e+01 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name (2R)-2-amino-3-(arsonosulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-arsonocysteine ChemAxon Molecular Weight 245.086 ChemAxon Monoisotopic Weight 244.933914478 ChemAxon SMILES N[C@@H](CS[As](O)(O)=O)C(O)=O ChemAxon Molecular Formula C3H8AsNO5S ChemAxon InChI InChI=1S/C3H8AsNO5S/c5-2(3(6)7)1-11-4(8,9)10/h2H,1,5H2,(H,6,7)(H2,8,9,10)/t2-/m0/s1 ChemAxon InChIKey InChIKey=XSWAJYRRDHPZDP-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 120.85 ChemAxon Refractivity 34.01 ChemAxon Polarizability 17.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.1 ChemAxon pKa (strongest basic) 9.22 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753924 PubChem Substance 46508550 PDB CSR BE0001321 Arsenate reductase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenate reductase Inorganic ion transport and metabolism Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of arsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resistance arsC None 4.99 15831.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151859 UniProtKB P08692 UniProt Accession ARSC1_ECOLX Arsenical pump modifier EC 1.20.4.1 >Arsenate reductase MSNITIYHNPACGTSRNTLEMIRNSGTEPTIILYLENPPSRDELVKLIADMGISVRALLR KNVEPYEQLGLAEDKFTDDQLIDFMLQHPILINRPIVVTPLGTRLCRPSEVVLDILQDAQ KGAFTKEDGEKVVDEAGKRLK >426 bp ATGAGCAACATCACTATTTATCATAACCCAGCCTGCGGCACCTCGCGTAATACGCTGGAG ATGATCCGCAACAGCGGTACCGAGCCGACCATTATTCTTTACCTTGAAAACCCGCCTTCG AGGGATGAGCTGGTTAAACTTATTGCCGATATGGGTATTTCAGTACGAGCGCTGCTGCGT AAAAACGTTGAACCTTACGAGCAACTGGGTCTTGCAGAAGATAAATTTACTGACGATCAG CTCATCGACTTTATGTTGCAACACCCAATTCTGATTAACCGTCCGATCGTGGTTACGCCG CTGGGAACCAGACTGTGCCGTCCTTCTGAAGTGGTTCTGGATATCCTACAGGATGCGCAG AAAGGGGCTTTCACTAAGGAAGACGGTGAAAAAGTCGTTGATGAAGCAGGAAAACGGCTG AAATAA PF03960 ArsC function arsenate reductase activity function arsenate reductase (glutaredoxin) activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0002377 3-mercaptopyruvate sulfurtransferase Leishmania major unknown 3-mercaptopyruvate sulfurtransferase Inorganic ion transport and metabolism MST None 6.29 40155.0 Leishmania major GenBank Gene Database AJ313201 UniProtKB Q7K9G0 UniProt Accession Q7K9G0_LEIMA EC 2.8.1.2 >Mercaptopyruvate sulfurtransferase MSAPAAAPKHPGKVFLDPSEVKDHLAEYRIVDCRYSLKIKDHGSIQYAKEHVKSAIRADV DTNLSKLVPTSTARHPLPPCAEFIDWCMANGMAGELPVLCYDDECGAMGGCRLWWMLNSL GADAYVINGGFQACKAAGLEMESGEPSSLPRPATHWPFKTAFQHHYLVDEIPPNAIITDA RSADRFASTVRPYAADKMPGHIEGARNLPYTSHLVTRGDGKVLRSEEEIRHNIMTVVQGA GDAADLSSFVFSCGSGVTACINIALVHHLGLGHPYLYCGSWSEYSGLFRPPIMRSIIDDY GMCMQMQTPSLGDNPKANLDTMTLKVDGAPCERPDAEVQSAATHLHAGEAATVYFKSGRV VTIEVPAVPN >1113 bp ATGTCTGCTCCTGCTGCTGCGCCGAAACACCCGGGCAAGGTGTTCCTGGACCCGAGCGAG GTAAAGGACCACCTTGCTGAGTACCGCATCGTGGACTGCCGGTACAGCTTGAAGATAAAG GACCACGGCAGCATCCAGTACGCGAAGGAGCACGTGAAGAGCGCCATCCGCGCCGATGTG GATACGAACCTCTCTAAGTTGGTGCCCACCAGCACCGCCCGGCATCCGCTACCGCCCTGT GCTGAGTTTATCGACTGGTGCATGGCGAACGGGATGGCGGGAGAGCTGCCAGTGCTCTGC TACGATGACGAGTGCGGCGCCATGGGTGGATGCCGCCTGTGGTGGATGCTGAACTCTCTT GGCGCCGACGCGTACGTGATCAACGGCGGCTTTCAGGCCTGCAAGGCTGCGGGGCTGGAG ATGGAGTCCGGCGAGCCCTCGTCGCTGCCAAGACCCGCAACGCACTGGCCCTTCAAGACG GCCTTTCAGCATCACTACCTTGTGGATGAAATCCCGCCCAACGCAATCATCACCGACGCG CGCTCCGCCGACCGCTTCGCCTCGACAGTACGACCTTACGCCGCAGACAAGATGCCAGGC CACATCGAAGGTGCGCGTAACCTCCCCTACACGTCGCACCTCGTGACACGCGGTGACGGC AAGGTGCTGCGCAGTGAGGAAGAGATCCGCCACAACATCATGACCGTCGTGCAAGGCGCG GGTGACGCGGCTGATCTATCGAGCTTCGTCTTCTCCTGCGGCAGCGGCGTCACCGCCTGC ATCAATATCGCCCTGGTGCACCACCTCGGCCTGGGCCATCCGTACCTCTACTGTGGCTCC TGGTCTGAGTACAGCGGCCTCTTCCGCCCCCCCATAATGCGCAGCATCATCGACGACTAC GGCATGTGCATGCAAATGCAGACCCCTAGCCTCGGCGACAACCCGAAGGCAAACCTCGAC ACCATGACGCTGAAGGTCGACGGCGCGCCCTGCGAGAGACCCGATGCGGAGGTGCAGAGC GCCGCAACCCACCTCCACGCTGGCGAGGCCGCTACCGTGTACTTCAAGAGCGGCCGCGTC GTCACGATCGAGGTGCCGGCAGTGCCCAACTAA BE0001876 Protein ArsC Staphylococcus aureus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Protein ArsC Signal transduction mechanisms Reduces arsenate [As(V)] to arsenite [As(III)] and dephosphorylates tyrosine phosphorylated proteins, low-MW aryl phosphates and natural and synthetic acyl phosphates. Could switch between different functions in different circumstances arsC Cytoplasmic None 4.68 14813.0 Staphylococcus aureus GenBank Gene Database M86824 GenBank Protein Database 150729 UniProtKB P0A006 UniProt Accession ARSC_STAAU Arsenate reductase Arsenical pump modifier EC 1.20.4.- EC 3.1.3.48 Low molecular weight protein-tyrosine-phosphatase >Protein arsC MDKKTIYFICTGNSCRSQMAEGWGKEILGEGWNVYSAGIETHGVNPKAIEAMKEVDIDIS NHTSDLIDNDILKQSDLVVTLCSDADNNCPILPPNVKKEHWGFDDPAGKEWSEFQRVRDE IKLAIEKFKLR >396 bp ATGGATAAGAAAACAATTTATTTTATATGTACAGGAAACTCTTGTCGTAGCCAAATGGCT GAAGGTTGGGGAAAGGAAATATTGGGTGAAGGTTGGAATGTCTATTCTGCTGGTATTGAA ACACATGGTGTTAATCCTAAAGCAATAGAAGCTATGAAAGAAGTAGATATTGATATATCA AACCATACGTCAGACTTGATTGATAATGATATTTTAAAACAATCAGATTTGGTCGTAACG TTATGTAGTGATGCAGACAATAATTGTCCTATTTTACCACCAAACGTTAAAAAAGAGCAT TGGGGTTTTGATGATCCAGCAGGTAAAGAATGGTCAGAATTCCAACGTGTTAGAGACGAG ATTAAATTAGCTATAGAAAAGTTTAAATTGAGATAA PF01451 LMWPc function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound SVA logP -2.5 ALOGPS logS -0.92 ALOGPS Water Solubility 3.25e+01 g/l ALOGPS logP -5.8 ChemAxon IUPAC Name [(2S)-2-amino-2-carboxyethoxy](hydroxy)vanadiumtris(olate) ChemAxon Traditional IUPAC Name serine vanadate ChemAxon Molecular Weight 220.0317 ChemAxon Monoisotopic Weight 219.966215258 ChemAxon SMILES N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O ChemAxon Molecular Formula C3H7NO7V ChemAxon InChI InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1 ChemAxon InChIKey InChIKey=SYKYEBJDHHGBFL-PUAMRSTPSA-M ChemAxon Polar Surface Area (PSA) 161.96 ChemAxon Refractivity 27.72 ChemAxon Polarizability 15.65 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.25 ChemAxon pKa (strongest basic) 7.68 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754186 PubChem Substance 46506158 PDB SVA BE0001896 Alkaline phosphatase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alkaline phosphatase Inorganic ion transport and metabolism A phosphate monoester + H(2)O = an alcohol + phosphate phoA Periplasm None 6.02 49439.0 Escherichia coli (strain K12) GenBank Gene Database X04586 GenBank Protein Database 581187 UniProtKB P00634 UniProt Accession PPB_ECOLI Alkaline phosphatase precursor APase EC 3.1.3.1 >Alkaline phosphatase precursor MKQSTIALALLPLLFTPVTKARTPEMPVLENRAAQGDITAPGGARRLTGDQTAALRDSLS DKPAKNIILLIGDGMGDSEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDY VTDSAASATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQDATPAA LVAHVTSRKCYGPSATSEKCPGNALEKGGKGSITEQLLNARADVTLGGGAKTFAETATAG EWQGKTLREQAQARGYQLVSDAASLNSVTEANQQKPLLGLFADGNMPVRWLGPKATYHGN IDKPAVTCTPNPQRNDSVPTLAQMTDKAIELLSKNEKGFFLQVEGASIDKQDHAANPCGQ IGETVDLDEAVQRALEFAKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVM VMSYGNSEEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGLK >1416 bp GTGAAACAAAGCACTATTGCACTGGCACTCTTACCGTTACTGTTTACCCCTGTGACAAAA GCCCGGACACCAGAAATGCCTGTTCTGGAAAACCGGGCTGCTCAGGGCGATATTACTGCA CCCGGCGGTGCTCGCCGTTTAACGGGTGATCAGACTGCCGCTCTGCGTGATTCTCTTAGC GATAAACCTGCAAAAAATATTATTTTGCTGATTGGCGATGGGATGGGGGACTCGGAAATT ACTGCCGCACGTAATTATGCCGAAGGTGCGGGCGGCTTTTTTAAAGGTATAGATGCCTTA CCGCTTACCGGGCAATACACTCACTATGCGCTGAATAAAAAAACCGGCAAACCGGACTAC GTCACCGACTCGGCTGCATCAGCAACCGCCTGGTCAACCGGTGTCAAAACCTATAACGGC GCGCTGGGCGTCGATATTCACGAAAAAGATCACCCAACGATTCTGGAAATGGCAAAAGCC GCAGGTCTGGCGACCGGTAACGTTTCTACCGCAGAGTTGCAGGATGCCACGCCCGCTGCG CTGGTGGCACATGTGACCTCGCGCAAATGCTACGGTCCGAGCGCGACCAGTGAAAAATGT CCGGGTAACGCTCTGGAAAAAGGCGGAAAAGGATCGATTACCGAACAGCTGCTTAACGCT CGTGCCGACGTTACGCTTGGCGGCGGCGCAAAAACCTTTGCTGAAACGGCAACCGCTGGT GAATGGCAGGGAAAAACGCTGCGTGAACAGGCACAGGCGCGTGGTTATCAGTTGGTGAGC GATGCTGCCTCACTGAATTCGGTGACGGAAGCGAATCAGCAAAAACCCCTGCTTGGCCTG TTTGCTGACGGCAATATGCCAGTGCGCTGGCTAGGACCGAAAGCAACGTACCATGGCAAT ATCGATAAGCCCGCAGTCACCTGTACGCCAAATCCGCAACGTAATGACAGTGTACCAACC CTGGCGCAGATGACCGACAAAGCCATTGAATTGTTGAGTAAAAATGAGAAAGGCTTTTTC CTGCAAGTTGAAGGTGCGTCAATCGATAAACAGGATCATGCTGCGAATCCTTGTGGGCAA ATTGGCGAGACGGTCGATCTCGATGAAGCCGTACAACGGGCGCTGGAATTCGCTAAAAAG GAGGGTAACACGCTGGTCATAGTCACCGCTGATCACGCCCACGCCAGCCAGATTGTTGCG CCGGATACCAAAGCTCCGGGCCTCACCCAGGCGCTAAATACCAAAGATGGCGCAGTGATG GTGATGAGTTACGGGAACTCCGAAGAGGATTCACAAGAACATACCGGCAGTCAGTTGCGT ATTGCGGCGTATGGCCCGCATGCCGCCAATGTTGTTGGACTGACCGACCAGACCGATCTC TTCTACACCATGAAAGCCGCTCTGGGGCTGAAATAA PF00245 Alk_phosphatase process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Organoarsenic Compounds Monoalkylamines carboxylic acid enolate polyamine amine primary amine primary aliphatic amine organoarsenic compound organic metalloid moeity organonitrogen compound logP -2.1 ALOGPS logS -1.5 ALOGPS Water Solubility 7.58e+00 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2S)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid ChemAxon Molecular Weight 225.141 ChemAxon Monoisotopic Weight 224.98047074 ChemAxon SMILES C[As](C)SC[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H12AsNO2S ChemAxon InChI InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1 ChemAxon InChIKey InChIKey=UKLXSOVDMSQHMM-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 39 ChemAxon Polarizability 18.85 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.95 ChemAxon pKa (strongest basic) 9.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936846 PubChem Substance 46508261 PDB CAS BE0001164 Toll-like receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Toll-like receptor 2 Involved in transmembrane receptor activity Cooperates with LY96 to mediate the innate immune response to bacterial lipoproteins and other microbial cell wall components. Acts via MyD88 and TRAF6, leading to NF-kappa-B activation, cytokine secretion and the inflammatory response. May also promote apoptosis in response to lipoproteins. Recognizes mycoplasmal macrophage-activating lipopeptide-2kD (MALP-2), soluble tuberculosis factor (STF), phenol-soluble modulin (PSM) and B.burgdorferi outer surface protein A lipoprotein (OspA-L) cooperatively with TLR6 TLR2 4q32 Membrane; single-pass type I membrane protein 589-609 6.59 89839.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11848 GenAtlas TLR2 GeneCards TLR2 GenBank Gene Database AF051152 GenBank Protein Database 3132528 UniProtKB O60603 UniProt Accession TLR2_HUMAN CD282 antigen Toll-like receptor 2 precursor Toll/interleukin 1 receptor-like protein 4 >Toll-like receptor 2 precursor MPHTLWMVWVLGVIISLSKEESSNQASLSCDRNGICKGSSGSLNSIPSGLTEAVKSLDLS NNRITYISNSDLQRCVNLQALVLTSNGINTIEEDSFSSLGSLEHLDLSYNYLSNLSSSWF KPLSSLTFLNLLGNPYKTLGETSLFSHLTKLQILRVGNMDTFTKIQRKDFAGLTFLEELE IDASDLQSYEPKSLKSIQNVSHLILHMKQHILLLEIFVDVTSSVECLELRDTDLDTFHFS ELSTGETNSLIKKFTFRNVKITDESLFQVMKLLNQISGLLELEFDDCTLNGVGNFRASDN DRVIDPGKVETLTIRRLHIPRFYLFYDLSTLYSLTERVKRITVENSKVFLVPCLLSQHLK SLEYLDLSENLMVEEYLKNSACEDAWPSLQTLILRQNHLASLEKTGETLLTLKNLTNIDI SKNSFHSMPETCQWPEKMKYLNLSSTRIHSVTGCIPKTLEILDVSNNNLNLFSLNLPQLK ELYISRNKLMTLPDASLLPMLLVLKISRNAITTFSKEQLDSFHTLKTLEAGGNNFICSCE FLSFTQEQQALAKVLIDWPANYLCDSPSHVRGQQVQDVRLSVSECHRTALVSGMCCALFL LILLTGVLCHRFHGLWYMKMMWAWLQAKRKPRKAPSRNICYDAFVSYSERDAYWVENLMV QELENFNPPFKLCLHKRDFIPGKWIIDNIIDSIEKSHKTVFVLSENFVKSEWCKYELDFS HFRLFDENNDAAILILLEPIEKKAIPQRFCKLRKIMNTKTYLEWPMDEAQREGFWVNLRA AIKS >2355 bp ATGCCACATACTTTGTGGATGGTGTGGGTCCTGGGGGTCATCATCAGCCTCTCCAAGGAA GAATCCTCCAATCAGGCTTCTCTGTCTTGTGACCGCAATGGTATCTGCAAGGGCAGCTCA GGATCTTTAAACTCCATTCCCTCAGGGCTCACAGAAGCTGTAAAAAGCCTTGACCTGTCC AACAACAGGATCACCTACATTAGCAACAGTGACCTACAGAGGTGTGTGAACCTCCAGGCT CTGGTGCTGACATCCAATGGAATTAACACAATAGAGGAAGATTCTTTTTCTTCCCTGGGC AGTCTTGAACATTTAGACTTATCCTATAATTACTTATCTAATTTATCGTCTTCCTGGTTC AAGCCCCTTTCTTCTTTAACATTCTTAAACTTACTGGGAAATCCTTACAAAACCCTAGGG GAAACATCTCTTTTTTCTCATCTCACAAAATTGCAAATCCTGAGAGTGGGAAATATGGAC ACCTTCACTAAGATTCAAAGAAAAGATTTTGCTGGACTTACCTTCCTTGAGGAACTTGAG ATTGATGCTTCAGATCTACAGAGCTATGAGCCAAAAAGTTTGAAGTCAATTCAGAATGTA AGTCATCTGATCCTTCATATGAAGCAGCATATTTTACTGCTGGAGATTTTTGTAGATGTT ACAAGTTCCGTGGAATGTTTGGAACTGCGAGATACTGATTTGGACACTTTCCATTTTTCA GAACTATCCACTGGTGAAACAAATTCATTGATTAAAAAGTTTACATTTAGAAATGTGAAA ATCACCGATGAAAGTTTGTTTCAGGTTATGAAACTTTTGAATCAGATTTCTGGATTGTTA GAATTAGAGTTTGATGACTGTACCCTTAATGGAGTTGGTAATTTTAGAGCATCTGATAAT GACAGAGTTATAGATCCAGGTAAAGTGGAAACGTTAACAATCCGGAGGCTGCATATTCCA AGGTTTTACTTATTTTATGATCTGAGCACTTTATATTCACTTACAGAAAGAGTTAAAAGA ATCACAGTAGAAAACAGTAAAGTTTTTCTGGTTCCTTGTTTACTTTCACAACATTTAAAA TCATTAGAATACTTGGATCTCAGTGAAAATTTGATGGTTGAAGAATACTTGAAAAATTCA GCCTGTGAGGATGCCTGGCCCTCTCTACAAACTTTAATTTTAAGGCAAAATCATTTGGCA TCATTGGAAAAAACCGGAGAGACTTTGCTCACTCTGAAAAACTTGACTAACATTGATATC AGTAAGAATAGTTTTCATTCTATGCCTGAAACTTGTCAGTGGCCAGAAAAGATGAAATAT TTGAACTTATCCAGCACACGAATACACAGTGTAACAGGCTGCATTCCCAAGACACTGGAA ATTTTAGATGTTAGCAACAACAATCTCAATTTATTTTCTTTGAATTTGCCGCAACTCAAA GAACTTTATATTTCCAGAAATAAGTTGATGACTCTACCAGATGCCTCCCTCTTACCCATG TTACTAGTATTGAAAATCAGTAGGAATGCAATAACTACGTTTTCTAAGGAGCAACTTGAC TCATTTCACACACTGAAGACTTTGGAAGCTGGTGGCAATAACTTCATTTGCTCCTGTGAA TTCCTCTCCTTCACTCAGGAGCAGCAAGCACTGGCCAAAGTCTTGATTGATTGGCCAGCA AATTACCTGTGTGACTCTCCATCCCATGTGCGTGGCCAGCAGGTTCAGGATGTCCGCCTC TCGGTGTCGGAATGTCACAGGACAGCACTGGTGTCTGGCATGTGCTGTGCTCTGTTCCTG CTGATCCTGCTCACGGGGGTCCTGTGCCACCGTTTCCATGGCCTGTGGTATATGAAAATG ATGTGGGCCTGGCTCCAGGCCAAAAGGAAGCCCAGGAAAGCTCCCAGCAGGAACATCTGC TATGATGCATTTGTTTCTTACAGTGAGCGGGATGCCTACTGGGTGGAGAACCTTATGGTC CAGGAGCTGGAGAACTTCAATCCCCCCTTCAAGTTGTGTCTTCATAAGCGGGACTTCATT CCTGGCAAGTGGATCATTGACAATATCATTGACTCCATTGAAAAGAGCCACAAAACTGTC TTTGTGCTTTCTGAAAACTTTGTGAAGAGTGAGTGGTGCAAGTATGAACTGGACTTCTCC CATTTCCGTCTTTTTGATGAGAACAATGATGCTGCCATTCTCATTCTTCTGGAGCCCATT GAGAAAAAAGCCATTCCCCAGCGCTTCTGCAAGCTGCGGAAGATAATGAACACCAAGACC TACCTGGAGTGGCCCATGGACGAGGCTCAGCGGGAAGGATTTTGGGTAAATCTGAGAGCT GCGATAAAGTCCTAG PF00560 LRR_1 PF01463 LRRCT PF01582 TIR component cell component membrane function signal transducer activity function receptor activity function transmembrane receptor activity BE0001331 Capsid scaffolding protein HHV-5 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Capsid scaffolding protein Cell wall/membrane/envelope biogenesis The capsid assembly protein is a component of the capsid core involved in processing and packaging of progeny DNA. Assemblin is a protease which can proteolytically cleave itself and the capsid assembly protein at the C-terminus UL80 Cytoplasmic None 6.79 73852.0 HHV-5 GenBank Gene Database X17403 GenBank Protein Database 1780857 UniProtKB P16753 UniProt Accession SCAF_HCMVA C- terminal peptide] Capsid assembly protein Capsid protein P40 [Contains: Assemblin EC 3.4.21.97 Gene UL80 protein Gene UL80.5 protein Protease >Capsid protein P40 [Contains: Assemblin MTMDEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQGQGQPSLSVALPLN INHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKV VEFLSGSYAGLSLSSRRCDDVEAATSLSGSETTPFKHVALCSVGRRRGTLAVYGRDPEWV TQRFPDLTAADRDGLRAQWQRCGSTAVDASGDPFRSDSYGLLGNSVDALYIRERLPKLRY DKQLVGVTERESYVKASVSPEAACDIKAASAERSGDSRSQAATPAAGARVPSSSPSPPVE PPSPVQPPALPASPSVLPAESPPSLSPSEPAEAASMSHPLSAAVPAATAPPGATVAGASP AVSSLAWPHDGVYLPKDAFFSLLGASRSAVPVMYPGAVAAPPSASPAPLPLPSYPASYGA PVVGYDQLAARHFADYVDPHYPGWGRRYEPAPSLHPSYPVPPPPSPAYYRRRDSPGGMDE PPSGWERYDGGHRGQSQKQHRHGGSGGHNKRRKETAAASSSSSDEDLSFPGEAEHGRARK RLKSHVNSDGGSGGHAGSNQQQQQRYDELRDAIHELKRDLFAARQSSTLLSAALPSAASS SPTTTTVCTPTGELTSGGGETPTALLSGGAKVAERAQAGVVNASCRLATASGSEAATAGP STAGSSSCPASVVLAAAAAQAAAASQSPPKDMVDLNRRIFVAALNKLE >2127 bp ATGACGATGGACGAGCAGCAGTCGCAGGCTGTGGCGCCGGTCTACGTGGGCGGCTTTCTC GCCCGCTACGACCAGTCTCCGGACGAGGCCGAATTGCTGTTGCCGCGGGACGTAGTGGAG CACTGGTTGCACGCGCAGGGCCAGGGACAGCCTTCGTTGTCGGTCGCGCTCCCGCTCAAC ATCAACCACGACGACACGGCCGTTGTAGGACACGTTGCGGCGATGCAGAGCGTCCGCGAC GGTCTTTTTTGCCTGGGCTGCGTCACTTCGCCCAGGTTTCTGGAGATTGTACGCCGCGCT TCGGAAAAGTCCGAGCTGGTTTCGCGCGGGCCCGTCAGTCCGCTGCAGCCAGACAAGGTG GTGGAGTTTCTCAGCGGCAGCTACGCCGGCCTCTCGCTCTCCAGCCGGCGCTGCGACGAC GTGGAGGCCGCGACGTCGCTTTCGGGCTCGGAAACCACGCCGTTCAAACACGTGGCTTTG TGCAGCGTGGGTCGGCGTCGCGGTACGTTGGCCGTGTACGGGCGCGATCCCGAGTGGGTC ACACAGCGGTTTCCAGACCTCACGGCGGCCGACCGTGACGGGCTACGTGCACAGTGGCAG CGCTGCGGCAGCACTGCTGTCGACGCGTCGGGCGATCCCTTTCGCTCAGACAGCTACGGC CTGTTGGGCAACAGCGTGGACGCGCTCTACATCCGTGAGCGACTGCCCAAGCTGCGCTAC GACAAGCAACTAGTCGGCGTGACGGAGCGCGAGTCATACGTCAAGGCGAGCGTTTCGCCT GAGGCGGCGTGCGATATTAAAGCGGCGTCCGCCGAGCGTTCGGGCGACAGCCGCAGTCAG GCCGCCACGCCGGCGGCTGGGGCGCGCGTTCCCTCTTCGTCCCCGTCGCCTCCAGTCGAA CCGCCATCTCCTGTACAGCCGCCTGCGCTTCCAGCGTCGCCGTCCGTTCTTCCCGCGGAA TCACCGCCGTCGCTTTCTCCCTCGGAGCCGGCAGAGGCGGCGTCCATGTCGCACCCTCTG AGTGCTGCGGTTCCCGCCGCTACGGCTCCTCCAGGTGCTACCGTGGCAGGTGCGTCGCCG GCTGTGTCGTCTCTAGCGTGGCCTCACGACGGAGTTTATTTACCCAAAGACGCTTTTTTC TCGCTACTTGGGGCCAGTCGCTCGGCAGTGCCCGTCATGTATCCCGGCGCCGTAGCGGCC CCTCCTTCTGCTTCGCCAGCACCGCTGCCTTTGCCGTCTTATCCCGCGTCCTACGGCGCC CCCGTCGTGGGTTACGACCAGTTGGCGGCACGTCACTTTGCGGACTACGTGGATCCCCAT TATCCCGGGTGGGGTCGGCGTTACGAGCCCGCGCCGTCTTTGCATCCGTCTTATCCCGTG CCGCCGCCACCATCACCGGCCTATTACCGTCGGCGCGACTCTCCGGGCGGTATGGATGAA CCACCGTCCGGATGGGAGCGTTACGACGGTGGTCACCGTGGTCAGTCGCAGAAGCAGCAC CGTCACGGGGGCAGCGGCGGACACAACAAACGCCGTAAGGAAACCGCGGCGGCGTCGTCG TCGTCCTCGGACGAAGACTTGAGTTTCCCAGGCGAGGCCGAGCACGGCCGGGCACGAAAG CGTCTAAAAAGTCACGTCAATAGCGACGGTGGAAGTGGCGGGCACGCGGGTTCCAATCAG CAGCAGCAACAACGTTACGATGAACTGCGGGATGCCATTCACGAGCTGAAACGCGATCTG TTTGCTGCGCGGCAGAGTTCTACGTTACTTTCGGCGGCTCTTCCCTCTGCGGCCTCTTCC TCCCCAACTACTACTACCGTGTGTACTCCCACCGGCGAGCTGACGAGTGGCGGAGGAGAA ACACCCACGGCACTTCTATCCGGAGGTGCCAAGGTAGCTGAGCGCGCTCAGGCCGGCGTG GTGAACGCCAGTTGCCGCCTCGCTACCGCGTCGGGTTCTGAGGCGGCAACGGCCGGGCCC TCGACGGCAGGTTCTTCTTCCTGCCCGGCTAGTGTCGTGTTAGCCGCCGCTGCTGCCCAA GCCGCCGCAGCTTCCCAGAGCCCGCCCAAAGACATGGTAGATCTGAATCGGCGGATTTTT GTGGCTGCGCTCAATAAGCTCGAGTAA PF00716 Peptidase_S21 function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001210 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 8.83 161691.0 HIV-1 GenBank Gene Database M19921 GenBank Protein Database 328418 UniProtKB P12497 UniProt Accession POL_HV1N5 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKSKKKAQQAAA DTGNNSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNPATIMIQKGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFPQGKAREFSSEQTRANSPTRRELQVWGRDNNSLSEAGADR QGTVSFSFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGG FIKVGQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKQKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQCSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYAGIKVRQLCKLLRGTKALTEVVPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMKGAHTNDVKQLTEAVQ KIATESIVIWGKTPKFKLPIQKETWEAWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IIGAETFYVDGAANRETKLGKAGYVTDRGRQKVVPLTDTTNQKTELQAIHLALQDSGLEV NIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDGLVS AGIRKVLFLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTV HTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDP VWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >3012 bp TTTTTTAGGGAAGATCTGGCCTTCCCACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAAGAGACAACAACTCC CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAGCTTCCCTCAGATCACT CTTTGGCAGCGACCCCTCGTCACAATAAAGATAGGGGGGCAATTAAAGGAAGCTCTATTA GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAGATGGAAACCA AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAGGACAGTATGATCAGATACTCATA GAAATCTGCGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA ATTGGAAGAAATCTGTTGACTCAGATTGGCTGCACTTTAAATTTTCCCATTAGTCCTATT GAGACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAACAATGGCCA TTGACAGAAGAAAAAATAAAAGCATTAGTAGAAATTTGTACAGAAATGGAAAAGGAAGGA AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCCATAAAGAAA AAAGACAGTACTAAATGGAGAAAATTAGTAGATTTCAGAGAACTTAATAAGAGAACTCAA GATTTCTGGGAAGTTCAATTAGGAATACCACATCCTGCAGGGTTAAAACAGAAAAAATCA GTAACAGTACTGGATGTGGGCGATGCATATTTTTCAGTTCCCTTAGATAAAGACTTCAGG AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG TACAATGTGCTTCCACAGGGATGGAAAGGATCACCAGCAATATTCCAGTGTAGCATGACA AAAATCTTAGAGCCTTTTAGAAAACAAAATCCAGACATAGTCATCTATCAATACATGGAT GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG AGACAACATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAGTG CTGCCAGAAAAGGACAGCTGGACTGTCAATGACATACAGAAATTAGTGGGAAAATTGAAT TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAGGCAATTATGTAAACTTCTTAGGGGA ACCAAAGCACTAACAGAAGTAGTACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA AACAGGGAGATTCTAAAAGAACCGGTACATGGAGTGTATTATGACCCATCAAAAGACTTA ATAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA TTTAAAAATCTGAAAACAGGAAAATATGCAAGAATGAAGGGTGCCCACACTAATGATGTG AAACAATTAACAGAGGCAGTACAAAAAATAGCCACAGAAAGCATAGTAATATGGGGAAAG ACTCCTAAATTTAAATTACCCATACAAAAGGAAACATGGGAAGCATGGTGGACAGAGTAT TGGCAAGCCACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAGTTA TGGTACCAGTTAGAGAAAGAACCCATAATAGGAGCAGAAACTTTCTATGTAGATGGGGCA GCCAATAGGGAAACTAAATTAGGAAAAGCAGGATATGTAACTGACAGAGGAAGACAAAAA GTTGTCCCCCTAACGGACACAACAAATCAGAAGACTGAGTTACAAGCAATTCATCTAGCT TTGCAGGATTCGGGATTAGAAGTAAACATAGTGACAGACTCACAATATGCATTGGGAATC ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA ATAAAAAAGGAAAAAGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT GAACAAGTAGATGGGTTGGTCAGTGCTGGAATCAGGAAAGTACTATTTTTAGATGGAATA GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT TTTAACCTACCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA AAAGGGGAAGCCATGCATGGACAAGTAGACTGTAGCCCAGGAATATGGCAGCTAGATTGT ACACATTTAGAAGGAAAAGTTATCTTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA GCAGAAGTAATTCCAGCAGAGACAGGGCAAGAAACAGCATACTTCCTCTTAAAATTAGCA GGAAGATGGCCAGTAAAAACAGTACATACAGACAATGGCAGCAATTTCACCAGTACTACA GTTAAGGCCGCCTGTTGGTGGGCGGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC CAAAGTCAAGGAGTAATAGAATCTATGAATAAAGAATTAAAGAAAATTATAGGACAGGTA AGAGATCAGGCTGAACATCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT AAAAGAAAAGGGGGGATTGGGGGGTACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA ACAGACATACAAACTAAAGAATTACAAAAACAAATTACAAAAATTCAAAATTTTCGGGTT TATTACAGGGACAGCAGAGATCCAGTTTGGAAAGGACCAGCAAAGCTCCTCTGGAAAGGT GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA AAGATCATCAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG GATGAGGATTAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0001597 Coatomer subunit gamma-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Coatomer subunit gamma-1 Involved in protein binding and clathrin coated vesicle binding The coatomer is a cytosolic protein complex that binds to dilysine motifs and reversibly associates with Golgi non- clathrin-coated vesicles, which further mediate biosynthetic protein transport from the ER, via the Golgi up to the trans Golgi network. Coatomer complex is required for budding from Golgi membranes, and is essential for the retrograde Golgi-to-ER transport of dilysine-tagged proteins. In mammals, the coatomer can only be recruited by membranes associated to ADP-ribosylation factors (ARFs), which are small GTP-binding proteins; the complex also influences the Golgi structural integrity, as well as the processing, activity, and endocytic recycling of LDL receptors COPG 3q21.3 Cytoplasm. Golgi apparatus; Golgi apparatus membrane; peripheral membrane protein; cytoplasmic side None 5.14 97719.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2236 GenAtlas COPG GeneCards COPG GenBank Gene Database AF100756 GenBank Protein Database 5410298 UniProtKB Q9Y678 UniProt Accession COPG1_HUMAN Gamma-coat protein Gamma-COP >Coatomer subunit gamma MLKKFDKKDEESGGGSNPFQHLEKSAVLQEARVFNETPINPRKCAHILTKILYLINQGEH LGTTEATEAFFAMTKLFQSNDPTLRRMCYLTIKEMSCIAEDVIIVTSSLTKDMTGKEDNY RGPAVRALCQITDSTMLQAIERYMKQAIVDKVPSVSSSALVSSLHLLKCSFDVVKRWVNE AQEAASSDNIMVQYHALGLLYHVRKNDRLAVNKMISKVTRHGLKSPFAYCMMIRVASKQL EEEDGSRDSPLFDFIESCLRNKHEMVVYEAASAIVNLPGCSAKELAPAVSVLQLFCSSPK AALRYAAVRTLNKVAMKHPSAVTACNLDLENLVTDSNRSIATLAITTLLKTGSESSIDRL MKQISSFMSEISDEFKVVVVQAISALCQKYPRKHAVLMNFLFTMLREEGGFEYKRAIVDC IISIIEENSESKETGLSHLCEFIEDCEFTVLATRILHLLGQEGPKTTNPSKYIRFIYNRV VLEHEEVRAGAVSALAKFGAQNEEMLPSILVLLKRCVMDDDNEVRDRATFYLNVLEQKQK ALNAGYILNGLTVSIPGLERALQQYTLEPSEKPFDLKSVPLATAPMAEQRTESTPITAVK QPEKVAATRQEIFQEQLAAVPEFRGLGPLFKSSPEPVALTESETEYVIRCTKHTFTNHMV FQFDCTNTLNDQTLENVTVQMEPTEAYEVLCYVPARSLPYNQPGTCYTLVALPKEDPTAV ACTFSCMMKFTVKDCDPTTGETDDEGYEDEYVLEDLEVTVADHIQKVMKLNFEAAWDEVG DEFEKEETFTLSTIKTLEEAVGNIVKFLGMHPCERSDKVPDNKNTHTLLLAGVFRGGHDI LVRSRLLLLDTVTMQVTARSLEELPVDIILASVG >2625 bp ATGTTGAAGAAATTCGACAAGAAGGATGAGGAGTCAGGTGGAGGCTCCAACCCATTCCAG CACCTTGAGAAGAGTGCGGTACTCCAGGAGGCCCGTGTATTTAATGAAACTCCCATCAAC CCTCGGAAATGTGCCCACATCCTCACCAAGATTCTTTATCTCATAAACCAGGGGGAGCAC CTGGGGACCACGGAAGCGACCGAGGCCTTCTTTGCCATGACCAAGCTCTTTCAGTCCAAT GACCCCACACTCCGTCGGATGTGCTACTTGACCATCAAGGAGATGTCTTGCATTGCAGAG GATGTCATCATTGTCACCAGCAGCCTAACAAAAGACATGACTGGGAAAGAAGACAACTAC CGGGGCCCGGCCGTGCGAGCCCTCTGCCAGATCACTGATAGCACCATGCTGCAGGCTATT GAGCGCTACATGAAACAAGCCATTGTGGACAAGGTGCCCAGTGTCTCCAGCTCTGCCCTC GTGTCTTCCTTGCACCTGCTGAAGTGCAGCTTTGACGTGGTCAAGCGCTGGGTGAATGAG GCTCAGGAGGCAGCATCCAGTGATAACATCATGGTCCAGTACCACGCACTAGGGCTCCTG TACCATGTGCGTAAGAATGACCGCCTAGCCGTCAATAAGATGATCAGCAAGGTCACACGG CATGGCCTTAAGTCTCCCTTTGCCTACTGCATGATGATCCGGGTGGCCAGCAAGCAGCTG GAAGAGGAGGATGGCAGCCGTGACAGCCCACTGTTTGACTTCATCGAGAGCTGCTTGCGC AACAAGCACGAGATGGTGGTGTATGAAGCCGCCTCGGCCATTGTCAACCTGCCTGGGTGC AGCGCCAAGGAGCTGGCCCCAGCTGTCTCAGTGCTCCAGCTCTTCTGCAGCTCCCCCAAG GCCGCCCTCCGTTACGCCGCCGTCCGCACCCTCAACAAGGTGGCCATGAAGCACCCGTCC GCTGTGACAGCTTGTAATCTGGATCTGGAGAACCTGGTCACAGATTCAAACCGCAGCATT GCCACGCTGGCCATCACCACCCTCCTTAAGACGGGCAGCGAGAGCAGCATCGACCGCCTC ATGAAGCAGATCTCCTCCTTCATGTCAGAAATCTCGGATGAATTCAAGGTGGTGGTTGTC CAGGCCATCAGTGCCCTGTGTCAGAAATATCCTCGCAAACACGCCGTCCTTATGAACTTC CTGTTCACCATGCTGCGGGAAGAGGGTGGCTTTGAGTATAAGCGCGCTATCGTGGACTGC ATCATCAGCATCATTGAAGAGAACTCAGAGAGCAAGGAGACAGGGCTGTCACATCTGTGC GAGTTCATCGAGGACTGCGAGTTCACAGTGCTGGCCACCCGTATTCTACATCTCCTGGGC CAGGAGGGGCCCAAGACCACCAATCCCTCAAAGTACATCCGCTTCATCTATAACCGAGTG GTCTTGGAGCATGAGGAGGTCCGGGCAGGTGCTGTGAGTGCTCTGGCGAAGTTTGGAGCC CAGAATGAAGAGATGTTACCCAGTATCTTGGTGTTGCTGAAGAGGTGTGTGATGGATGAT GACAATGAAGTAAGGGACCGAGCCACCTTCTACCTAAATGTCCTGGAGCAGAAGCAGAAG GCCCTTAATGCAGGCTATATCCTAAATGGTCTGACTGTGTCCATCCCTGGTCTGGAGAGG GCTCTGCAGCAGTACACTCTAGAACCATCAGAAAAACCTTTTGACCTCAAGTCTGTGCCC CTGGCCACGGCGCCCATGGCAGAGCAGAGAACAGAAAGTACCCCCATCACAGCAGTCAAA CAGCCTGAGAAAGTGGCAGCTACCAGGCAGGAGATCTTCCAGGAGCAGTTGGCAGCAGTG CCAGAGTTCCGCGGTCTTGGGCCCCTCTTCAAGTCCTCGCCTGAGCCCGTGGCCCTCACC GAGTCAGAGACGGAGTATGTCATCCGCTGCACCAAACACACCTTCACCAACCACATGGTT TTTCAGTTTGACTGCACAAACACACTCAATGACCAGACCTTGGAGAATGTCACAGTGCAG ATGGAGCCCACTGAGGCCTATGAGGTGCTCTGTTACGTGCCTGCCCGGAGCCTGCCCTAC AACCAGCCCGGGACCTGCTACACACTGGTGGCACTGCCCAAAGAAGACCCCACAGCTGTG GCCTGCACATTCAGCTGCATGATGAAGTTCACTGTCAAGGACTGTGATCCCACCACTGGG GAGACTGATGACGAAGGCTATGAGGATGAGTATGTGCTGGAAGATCTGGAAGTTACTGTA GCTGATCACATTCAAAAGGTCATGAAACTGAACTTCGAAGCAGCCTGGGATGAGGTAGGG GATGAATTTGAGAAGGAGGAAACGTTCACCTTGTCTACCATCAAGACACTTGAAGAGGCT GTGGGTAATATTGTGAAGTTCTTGGGAATGCACCCTTGTGAGAGGTCAGACAAAGTGCCG GATAACAAGAACACCCACACGTTGCTCCTGGCTGGTGTGTTCCGGGGTGGTCATGACATC CTGGTGCGCTCCCGGCTGCTGCTTTTGGACACAGTGACAATGCAGGTGACAGCCAGAAGT TTGGAGGAGCTGCCAGTAGACATCATCTTGGCATCTGTGGGATAA PF01602 Adaptin_N PF08752 Gamma-COP component membrane component plasma membrane component coated pit component cell function structural molecule activity function binding BE0001612 Genome polyprotein Poliovirus type 1 (strain Mahoney) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Genome polyprotein Involved in nucleotide binding RNA-directed RNA polymerase replicates genomic and antigenomic RNA by recognizing replications specific signals Cytoplasmic None 7.13 246543.0 Poliovirus type 1 (strain Mahoney) GenBank Gene Database V01149 GenBank Protein Database 61253 UniProtKB P03300 UniProt Accession POLG_POL1M Capsid protein VP1 Capsid protein VP2 Capsid protein VP3 Core protein P2A Core protein P2B Core protein P2C Core protein P3A EC 2.7.7.48 EC 3.4.22.28 EC 3.4.22.29 Genome polyprotein [Contains: Capsid protein VP4 Genome-linked protein VPg P1A P1B P1C P1D P3B P3C P3D] Picornain 2A Picornain 3C Protease 3C RNA-directed RNA polymerase Virion protein 1 Virion protein 2 Virion protein 3 Virion protein 4 >Genome polyprotein [Contains: Capsid protein VP4 MGAQVSSQKVGAHENSNRAYGGSTINYTTINYYRDSASNAASKQDFSQDPSKFTEPIKDV LIKTAPMLNSPNIEACGYSDRVLQLTLGNSTITTQEAANSVVAYGRWPEYLRDSEANPVD QPTEPDVAACRFYTLDTVSWTKESRGWWWKLPDALRDMGLFGQNMYYHYLGRSGYTVHVQ CNASKFHQGALGVFAVPEMCLAGDSNTTTMHTSYQNANPGEKGGTFTGTFTPDNNQTSPA RRFCPVDYLLGNGTLLGNAFVFPHQIINLRTNNCATLVLPYVNSLSIDSMVKHNNWGIAI LPLAPLNFASESSPEIPITLTIAPMCCEFNGLRNITLPRLQGLPVMNTPGSNQYLTADNF QSPCALPEFDVTPPIDIPGEVKNMMELAEIDTMIPFDLSATKKNTMEMYRVRLSDKPHTD DPILCLSLSPASDPRLSHTMLGEILNYYTHWAGSLKFTFLFCGFMMATGKLLVSYAPPGA DPPKKRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTIDDSFTEGGYISVFYQTRIV VPLSTPREMDILGFVSACNDFSVRLLRDTTHIEQKALAQGLGQMLESMIDNTVRETVGAA TSRDALPNTEASGPTHSKEIPALTAVETGATNPLVPSDTVQTRHVVQHRSRSESSIESFF ARGACVTIMTVDNPASTTNKDKLFAVWKITYKDTVQLRRKLEFFTYSRFDMELTFVVTAN FTETNNGHALNQVYQIMYVPPGAPVPEKWDDYTWQTSSNPSIFYTYGTAPARISVPYVGI SNAYSHFYDGFSKVPLKDQSAALGDSLYGAASLNDFGILAVRVVNDHNPTKVTSKIRVYL KPKHIRVWCPRPPRAVAYYGPGVDYKDGTLTPLSTKDLTTYGFGHQNKAVYTAGYKICNY HLATQDDLQNAVNVMWSRDLLVTESRAQGTDSIARCNCNAGVYYCESRRKYYPVSFVGPT FQYMEANNYYPARYQSHMLIGHGFASPGDCGGILRCHHGVIGIITAGGEGLVAFSDIRDL YAYEEEAMEQGITNYIESLGAAFGSGFTQQISDKITELTNMVTSTITEKLLKNLIKIISS LVIITRNYEDTTTVLATLALLGCDASPWQWLRKKACDVLEIPYVIKQGDSWLKKFTEACN AAKGLEWVSNKISKFIDWLKEKIIPQARDKLEFVTKLRQLEMLENQISTIHQSCPSQEHQ EILFNNVRWLSIQSKRFAPLYAVEAKRIQKLEHTINNYIQFKSKHRIEPVCLLVHGSPGT GKSVATNLIARAIAERENTSTYSLPPDPSHFDGYKQQGVVIMDDLNQNPDGADMKLFCQM VSTVEFIPPMASLEEKGILFTSNYVLASTNSSRISPPTVAHSDALARRFAFDMDIQVMNE YSRDGKLNMAMATEMCKNCHQPANFKRCCPLVCGKAIQLMDKSSRVRYSIDQITTMIINE RNRRSNIGNCMEALFQGPLQYKDLKIDIKTSPPPECINDLLQAVDSQEVRDYCEKKGWIV NITSQVQTERNINRAMTILQAVTTFAAVAGVVYVMYKLFAGHQGAYTGLPNKKPNVPTIR TAKVQGPGFDYAVAMAKRNIVTATTSKGEFTMLGVHDNVAILPTHASPGESIVIDGKEVE ILDAKALEDQAGTNLEITIITLKRNEKFRDIRPHIPTQITETNDGVLIVNTSKYPNMYVP VGAVTEQGYLNLGGRQTARTLMYNFPTRAGQCGGVITCTGKVIGMHVGGNGSHGFAAALK RSYFTQSQGEIQWMRPSKEVGYPIINAPSKTKLEPSAFHYVFEGVKEPAVLTKNDPRLKT DFEEAIFSKYVGNKITEVDEYMKEAVDHYAGQLMSLDINTEQMCLEDAMYGTDGLEALDL STSAGYPYVAMGKKKRDILNKQTRDTKEMQKLLDTYGINLPLVTYVKDELRSKTKVEQGK SRLIEASSLNDSVAMRMAFGNLYAAFHKNPGVITGSAVGCDPDLFWSKIPVLMEEKLFAF DYTGYDASLSPAWFEALKMVLEKIGFGDRVDYIDYLNHSHHLYKNKTYCVKGGMPSGCSG TSIFNSMINNLIIRTLLLKTYKGIDLDHLKMIAYGDDVIASYPHEVDASLLAQSGKDYGL TMTPADKSATFETVTWENVTFLKRFFRADEKYPFLIHPVMPMKEIHESIRWTKDPRNTQD HVRSLCLLAWHNGEEEYNKFLAKIRSVPIGRALLLPEYSTLYRRWLDSF >6630 bp ATGGGTGCTCAGGTTTCATCACAGAAAGTGGGCGCACATGAAAACTCAAATAGAGCGTAT GGTGGTTCTACCATTAATTACACCACCATTAATTATTATAGAGATTCAGCTAGTAACGCG GCTTCGAAACAGGACTTCTCTCAAGACCCTTCCAAGTTCACCGAGCCCATCAAGGATGTC CTGATAAAAACAGCCCCAATGCTAAACTCGCCAAACATAGAGGCTTGCGGGTATAGCGAT AGAGTACTGCAATTAACACTGGGAAACTCCACTATAACCACACAGGAGGCGGCTAATTCA GTAGTCGCTTATGGGCGTTGGCCTGAATATCTGAGGGACAGCGAAGCCAATCCAGTGGAC CAGCCGACAGAACCAGACGTCGCTGCATGCAGGTTTTATACGCTAGACACCGTGTCTTGG ACGAAAGAGTCGCGAGGGTGGTGGTGGAAGTTGCCTGATGCACTGAGGGACATGGGACTC TTTGGGCAAAATATGTACTACCACTACCTAGGTAGGTCCGGGTACACCGTGCATGTACAG TGTAACGCCTCCAAATTCCACCAGGGGGCACTAGGGGTATTCGCCGTACCAGAGATGTGT CTGGCCGGGGATAGCAACACCACTACCATGCACACCAGCTATCAAAATGCCAATCCTGGC GAGAAAGGAGGCACTTTCACGGGTACGTTCACTCCTGACAACAACCAGACATCACCTGCC CGCAGGTTCTGCCCGGTGGATTACCTCCTTGGAAATGGCACGTTGTTGGGGAATGCCTTT GTGTTCCCGCACCAGATAATAAACCTACGGACCAACAACTGTGCTACACTGGTACTCCCT TACGTGAACTCCCTCTCGATAGATAGTATGGTAAAGCACAATAATTGGGGAATTGCAATA TTACCATTGGCCCCATTAAATTTTGCTAGTGAGTCCTCCCCAGAGATTCCAATCACCTTG ACCATAGCCCCTATGTGCTGTGAGTTCAATGGATTAAGAAACATCACCCTGCCACGCTTA CAGGGCCTGCCGGTCATGAACACCCCTGGTAGCAATCAATATCTTACTGCAGACAACTTC CAGTCACCGTGTGCGCTGCCTGAATTTGATGTGACCCCACCTATTGACATACCCGGTGAA GTAAAGAACATGATGGAATTGGCAGAAATCGACACCATGATTCCCTTTGACTTAAGTGCC ACAAAAAAGAACACCATGGAAATGTATAGGGTTCGGTTAAGTGACAAACCACATACAGAC GATCCCATACTCTGCCTGTCACTCTCTCCAGCTTCAGATCCTAGGTTGTCACATACTATG CTTGGAGAAATCCTAAATTACTACACACACTGGGCAGGATCCCTGAAGTTCACGTTTCTG TTCTGTGGATTCATGATGGCAACTGGCAAACTGTTGGTGTCATACGCGCCTCCTGGAGCC GACCCACCAAAGAAGCGTAAGGAGGCGATGTTGGGAACACATGTGATCTGGGACATAGGA CTGCAGTCCTCATGTACTATGGTAGTGCCATGGATTAGCAACACCACGTATCGGCAAACC ATAGATGATAGTTTCACCGAAGGCGGATACATCAGCGTCTTCTACCAAACTAGAATAGTC GTCCCTCTTTCGACACCCAGAGAGATGGACATCCTTGGTTTTGTGTCAGCGTGTAATGAC TTCAGCGTGCGCTTGTTGCGAGATACCACACATATAGAGCAAAAAGCGCTAGCACAGGGG TTAGGTCAGATGCTTGAAAGCATGATTGACAACACAGTCCGTGAAACGGTGGGGGCGGCA ACATCTAGAGACGCTCTCCCAAACACTGAAGCCAGTGGACCAACACACTCCAAGGAAATT CCGGCACTCACCGCAGTGGAAACTGGGGCCACAAATCCACTAGTCCCTTCTGATACAGTG CAAACCAGACATGTTGTACAACATAGGTCAAGGTCAGAGTCTAGCATAGAGTCTTTCTTC GCGCGGGGTGCATGCGTGACCATTATGACCGTGGATAACCCAGCTTCCACCACGAATAAG GATAAGCTATTTGCAGTGTGGAAGATCACTTATAAAGATACTGTCCAGTTACGGAGGAAA TTGGAGTTCTTCACCTATTCTAGATTTGATATGGAACTTACCTTTGTGGTTACTGCAAAT TTCACTGAGACTAACAATGGGCATGCCTTAAATCAAGTGTACCAAATTATGTACGTACCA CCAGGCGCTCCAGTGCCCGAGAAATGGGACGACTACACATGGCAAACCTCATCAAATCCA TCAATCTTTTACACCTACGGAACAGCTCCAGCCCGGATCTCGGTACCGTATGTTGGTATT TCGAACGCCTATTCACACTTTTACGACGGTTTTTCCAAAGTACCACTGAAGGACCAGTCG GCAGCACTAGGTGACTCCCTTTATGGTGCAGCATCTCTAAATGACTTCGGTATTTTGGCT GTTAGAGTAGTCAATGATCACAACCCGACCAAGGTCACCTCCAAAATCAGAGTGTATCTA AAACCCAAACACATCAGAGTCTGGTGCCCGCGTCCACCGAGGGCAGTGGCGTACTACGGC CCTGGAGTGGATTACAAGGATGGTACGCTTACACCCCTCTCCACCAAGGATCTGACCACA TATGGATTCGGACACCAAAACAAAGCGGTGTACACTGCAGGTTACAAAATTTGCAACTAC CACTTGGCCACTCAGGATGATTTGCAAAACGCAGTGAACGTCATGTGGAGTAGAGACCTC TTAGTCACAGAATCAAGAGCCCAGGGCACCGATTCAATCGCAAGGTGCAATTGCAACGCA GGGGTGTACTACTGCGAGTCTAGAAGGAAATACTACCCAGTATCCTTCGTTGGCCCAACG TTCCAGTACATGGAGGCTAATAACTATTACCCAGCTAGGTACCAGTCCCATATGCTCATT GGCCATGGATTCGCATCTCCAGGGGATTGTGGTGGCATACTCAGATGTCACCACGGGGTG ATAGGGATCATTACTGCTGGTGGCGAAGGGTTGGTTGCATTTTCAGACATTAGAGACTTG TATGCCTACGAAGAAGAAGCCATGGAACAAGGCATCACCAATTACATAGAGTCACTTGGG GCCGCATTTGGAAGTGGATTTACTCAGCAGATTAGCGACAAAATAACAGAGTTGACCAAT ATGGTGACCAGTACCATCACTGAAAAGCTACTTAAGAACTTGATCAAGATCATATCCTCA CTAGTTATTATAACTAGGAACTATGAAGACACCACAACAGTGCTCGCTACCCTGGCCCTT CTTGGGTGTGATGCTTCACCATGGCAGTGGCTTAGAAAGAAAGCATGCGATGTTCTGGAG ATACCTTATGTCATCAAGCAAGGTGACAGTTGGTTGAAGAAGTTTACTGAAGCATGCAAC GCAGCTAAGGGACTGGAGTGGGTGTCAAACAAAATCTCAAAATTCATTGATTGGCTCAAG GAGAAAATTATCCCACAAGCTAGAGATAAGTTGGAATTTGTAACAAAACTTAGACAACTA GAAATGCTGGAAAACCAAATCTCAACTATACACCAATCATGCCCTAGTCAGGAACACCAG GAAATTCTATTCAATAATGTCAGATGGTTATCCATCCAGTCTAAGAGGTTTGCCCCTCTT TACGCAGTGGAAGCCAAAAGAATACAGAAACTAGAGCATACTATTAACAACTACATACAG TTCAAGAGCAAACACCGTATTGAACCAGTATGTTTGCTAGTACATGGCAGCCCCGGAACA GGTAAATCTGTAGCAACCAACCTGATTGCTAGAGCCATAGCTGAAAGAGAAAACACGTCC ACGTACTCGCTACCCCCGGATCCATCACACTTCGACGGATACAAACAACAGGGAGTGGTG ATTATGGACGACCTGAATCAAAACCCAGATGGTGCGGACATGAAGCTGTTCTGTCAGATG GTATCAACAGTGGAGTTTATACCACCCATGGCATCCCTGGAGGAGAAAGGAATCCTGTTT ACTTCAAATTACGTTCTAGCATCCACAAACTCAAGCAGAATTTCCCCCCCCACTGTGGCA CACAGTGATGCATTAGCCAGGCGCTTTGCGTTCGACATGGACATTCAGGTCATGAATGAG TATTCTAGAGATGGGAAATTGAACATGGCCATGGCTACTGAAATGTGTAAGAACTGTCAC CAACCAGCAAACTTTAAGAGATGCTGTCCTTTAGTGTGTGGTAAGGCAATTCAATTAATG GACAAATCTTCCAGAGTTAGATACAGTATTGACCAGATCACTACAATGATTATCAATGAG AGAAACAGAAGATCCAACATTGGCAATTGTATGGAGGCTTTGTTTCAAGGACCACTCCAG TATAAAGACTTGAAAATTGACATCAAGACGAGTCCCCCTCCTGAATGTATCAATGACTTG CTCCAAGCAGTTGACTCCCAGGAGGTGAGAGATTACTGTGAGAAGAAGGGTTGGATAGTC AACATCACCAGCCAGGTTCAAACAGAAAGGAACATCAACAGGGCAATGACAATTCTACAA GCGGTGACAACCTTCGCCGCAGTGGCTGGAGTTGTCTATGTCATGTATAAACTGTTTGCT GGACACCAGGGAGCATACACTGGTTTACCAAACAAAAAACCCAACGTGCCCACCATTCGG ACAGCAAAGGTACAAGGACCAGGGTTCGATTACGCAGTGGCTATGGCTAAAAGAAACATT GTTACAGCAACTACTAGCAAGGGAGAGTTCACTATGTTAGGAGTCCACGACAACGTGGCT ATTTTACCAACCCACGCTTCACCTGGTGAAAGCATTGTGATCGATGGCAAAGAAGTGGAG ATCTTGGATGCCAAAGCGCTCGAAGATCAAGCAGGAACCAATCTTGAAATCACTATAATC ACTCTAAAGAGAAATGAAAAGTTCAGAGACATTAGACCACATATACCTACTCAAATCACT GAGACAAATGATGGAGTCTTGATCGTGAACACTAGCAAGTACCCCAATATGTATGTTCCT GTCGGTGCTGTGACTGAACAGGGATATCTAAATCTCGGTGGGCGCCAAACTGCTCGTACT CTAATGTACAACTTTCCAACCAGAGCAGGACAGTGTGGTGGAGTCATCACATGTACTGGG AAAGTCATCGGGATGCATGTTGGTGGGAACGGTTCACACGGGTTTGCAGCGGCCCTGAAG CGATCATACTTCACTCAGAGTCAAGGTGAAATCCAGTGGATGAGACCTTCGAAGGAAGTG GGATATCCAATCATAAATGCCCCGTCCAAAACCAAGCTTGAACCCAGTGCTTTCCACTAT GTGTTTGAAGGGGTGAAGGAACCAGCAGTCCTCACTAAAAACGATCCCAGGCTTAAGACA GACTTTGAGGAGGCAATTTTCTCCAAGTACGTGGGTAACAAAATTACTGAAGTGGATGAG TACATGAAAGAGGCAGTAGACCACTATGCTGGCCAGCTCATGTCACTAGACATCAACACA GAACAAATGTGCTTGGAGGATGCCATGTATGGCACTGATGGTCTAGAAGCACTTGATTTG TCCACCAGTGCTGGCTACCCTTATGTAGCAATGGGAAAGAAGAAGAGAGACATCTTGAAC AAACAAACCAGAGACACTAAGGAAATGCAAAAACTGCTCGACACATATGGAATCAACCTC CCACTGGTGACTTATGTAAAGGATGAACTTAGATCCAAAACAAAGGTTGAGCAGGGGAAA TCCAGATTAATTGAAGCTTCTAGTTTGAATGACTCAGTGGCAATGAGAATGGCTTTTGGG AACCTATATGCTGCTTTTCACAAAAACCCAGGAGTGATAACAGGTTCAGCAGTGGGGTGC GATCCAGATTTGTTTTGGAGCAAAATTCCGGTATTGATGGAAGAGAAGCTGTTTGCTTTT GACTACACAGGGTATGATGCATCTCTCAGCCCTGCTTGGTTCGAGGCACTAAAGATGGTG CTTGAGAAAATCGGATTCGGAGACAGAGTTGACTACATCGACTACCTAAACCACTCACAC CACCTGTACAAGAATAAAACATACTGTGTCAAGGGCGGTATGCCATCTGGCTGCTCAGGC ACTTCAATTTTTAACTCAATGATTAACAACTTGATTATCAGGACACTCTTACTGAAAACC TACAAGGGCATAGATTTAGACCACCTAAAAATGATTGCCTATGGTGATGATGTAATTGCT TCCTACCCCCATGAAGTTGACGCTAGTCTCCTAGCCCAATCAGGAAAAGACTATGGACTA ACTATGACTCCAGCTGACAAATCAGCTACATTTGAAACAGTCACATGGGAGAATGTAACA TTCTTGAAGAGATTCTTCAGGGCAGACGAGAAATACCCATTTCTTATTCATCCAGTAATG CCAATGAAGGAAATTCATGAATCAATTAGATGGACTAAAGATCCTAGGAACACTCAGGAT CACGTTCGCTCTCTGTGCCTTTTAGCTTGGCACAATGGCGAAGAAGAATATAACAAATTC CTAGCTAAAATCAGGAGTGTGCCAATTGGAAGAGCTTTATTGCTCCCAGAGTACTCAACA TTGTACCGCCGTTGGCTTGACTCATTTTAG PF00680 RdRP_1 PF08727 P3A PF00548 Peptidase_C3 PF02226 Pico_P1A PF00947 Pico_P2A PF01552 Pico_P2B PF00073 Rhv PF00910 RNA_helicase component viral capsid component virion function transferase activity, transferring phosphorus-containing groups function peptidase activity function catalytic activity function helicase activity function nucleic acid binding function endopeptidase activity function RNA binding function RNA helicase activity function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function picornain 3C activity function hydrolase activity, acting on acid anhydrides function RNA-directed RNA polymerase activity function nucleotide binding function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function purine nucleotide binding function pyrophosphatase activity function adenyl nucleotide binding function nucleoside-triphosphatase activity function transferase activity function binding function ATP binding function cysteine-type endopeptidase activity process metabolism process proteolysis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process transcription process macromolecule metabolism process viral life cycle process viral infectious cycle process viral genome replication process protein metabolism process cellular protein metabolism process physiological process BE0001585 DNA repair protein XRCC4 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown DNA repair protein XRCC4 Involved in DNA binding Involved in DNA nonhomologous end joining (NHEJ) required for double-strand break repair and V(D)J recombination. Binds to DNA and to DNA ligase IV (LIG4). The LIG4-XRCC4 complex is responsible for the NHEJ ligation step, and XRCC4 enhances the joining activity of LIG4. Binding of the LIG4-XRCC4 complex to DNA ends is dependent on the assembly of the DNA-dependent protein kinase complex DNA-PK to these DNA ends XRCC4 5q13-q14 Nucleus None 4.63 38287.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12831 GenAtlas XRCC4 GeneCards XRCC4 GenBank Gene Database U40622 GenBank Protein Database 1151115 UniProtKB Q13426 UniProt Accession XRCC4_HUMAN X-ray repair cross-complementing protein 4 >DNA-repair protein XRCC4 MERKISRIHLVSEPSITHFLQVSWEKTLESGFVITLTDGHSAWTGTVSESEISQEADDMA MEKGKYVGELRKALLSGAGPADVYTFNFSKESCYFFFEKNLKDVSFRLGSFNLEKVENPA EVIRELICYCLDTIAENQAKNEHLQKENERLLRDWNDVQGRFEKCVSAKEALETDLYKRF ILVLNEKKTKIRSLHNKLLNAAQEREKDIKQEGETAICSEMTADRDPVYDESTDEESENQ TDLSGLASAAVSKDDSIISSLDVTDIAPSRKRRQRMQRNLGTEPKMAPQENQLQEKENSR PDSSLPETSKKEHISAENMSLETLRNSSPEDLFDEI >1005 bp ATGGAGAGAAAAATAAGCAGAATCCACCTTGTTTCTGAACCCAGTATAACTCATTTTCTA CAAGTATCTTGGGAGAAAACACTGGAATCTGGTTTTGTTATTACACTTACTGATGGTCAT TCAGCATGGACTGGGACAGTTTCTGAATCAGAGATTTCCCAAGAAGCTGATGACATGGCA ATGGAAAAAGGGAAATATGTTGGTGAACTGAGAAAAGCATTGTTGTCAGGAGCAGGACCA GCTGATGTATACACGTTTAATTTTTCTAAAGAGTCTTGTTATTTCTTCTTTGAGAAAAAC CTGAAAGATGTCTCATTCAGACTTGGTTCCTTCAACCTAGAGAAAGTTGAAAACCCAGCT GAAGTCATTAGAGAACTTATTTGTTATTGCTTGGACACCATTGCAGAAAATCAAGCCAAA AATGAGCACCTGCAGAAAGAAAATGAAAGGCTTCTGAGAGATTGGAATGATGTTCAAGGA CGATTTGAAAAATGTGTGAGTGCTAAGGAAGCTTTGGAGACTGATCTTTATAAGCGGTTT ATTCTGGTGTTGAATGAGAAGAAAACAAAAATCAGAAGTTTGCATAATAAATTATTAAAT GCAGCTCAAGAACGAGAAAAGGACATCAAACAAGAAGGGGAAACTGCAATCTGTTCTGAA ATGACTGCTGACCGAGATCCAGTCTATGATGAGAGTACTGATGAGGAAAGTGAAAACCAA ACTGATCTCTCTGGGTTGGCTTCAGCTGCTGTAAGTAAAGATGATTCCATTATTTCAAGT CTTGATGTCACTGATATTGCACCAAGTAGAAAAAGGAGACAGCGAATGCAAAGAAATCTT GGGACAGAACCTAAAATGGCTCCTCAGGAGAATCAGCTTCAAGAAAAGGAAAAGCCTGAT TCTTCACTACCTGAGACGTCGAAAAAGGAGCACATCTCAGCTGAAAACATGTCTTTAGAA ACTCTGAGAAACAGCAGCCCAGAAGACCTCTTTGATGAGATTTAA PF06632 XRCC4 component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA metabolism process DNA repair process DNA recombination process physiological process process metabolism process cellular metabolism BE0001618 Peptide methionine sulfoxide reductase MsrA Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Peptide methionine sulfoxide reductase MsrA Posttranslational modification, protein turnover, chaperones Has an important function as a repair enzyme for proteins that have been inactivated by oxidation. Catalyzes the reversible oxidation-reduction of methionine sulfoxide in proteins to methionine msrA None 4.82 23315.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24054789 UniProtKB P0A745 UniProt Accession MSRA_SHIFL EC 1.8.4.11 Peptide Met(O Peptide-methionine (S)-S-oxide reductase Protein- methionine-S-oxide reductase >Peptide methionine sulfoxide reductase msrA MSLFDKKHLVSPADALPGRNTPMPVATLHAVNGHSMTNVPDGMEIAIFAMGCFWGVERLF WQLPGVYSTAAGYTGGYTPNPTYREVCSGDTGHAEAVRIVYDPSVISYEQLLQVFWENHD PAQGMRQGNDHGTQYRSAIYPLTPEQDAAARASLERFQAAMLAADDDRHITTEIANATPF YYAEDDHQQYLHKNPYGYCGIGGIGVCLPPEA >705 bp TTGTGTGCAAATACGCCTCTTGTTACAACCTTAACCCCAATGACCGATTTTCGGGAGAGC GACACCATGAGTTTATTTGATAAAAAGCATCTGGTTTCCCCCGCCGATGCCCTGCCTGGA CGTAACACCCCGATGCCCGTAGCCACGCTGCATGCGGTCAACGGTCACTCAATGACCAAT GTACCTGACGGAATGGAGATTGCCATTTTTGCGATGGGTTGTTTCTGGGGTGTGGAGCGT CTGTTCTGGCAGTTACCCGGCGTTTACAGCACCGCCGCAGGCTATACCGGCGGCTATACG CCAAATCCGACTTATCGGGAAGTGTGCTCCGGTGATACGGGTCATGCCGAAGCGGTACGC ATTGTTTACGATCCTTCCGTCATCAGCTATGAGCAGTTGCTACAGGTATTTTGGGAGAAT CACGATCCCGCCCAGGGAATGCGTCAGGGCAATGACCACGGCACGCAGTATCGTTCAGCG ATTTATCCGCTGACCCCAGAACAGGATGCCGCAGCTCGCGCCAGTCTGGAACGTTTTCAG GCGGCGATGCTTGCCGCCGATGACGATCGTCACATCACCACGGAAATCGCTAACGCCACA CCGTTTTATTATGCCGAAGATGACCACCAGCAATATCTGCATAAAAACCCATATGGTTAT TGTGGAATTGGCGGAATTGGCGTCTGTCTGCCGCCGGAAGCATAG PF01625 PMSR function oxidoreductase activity function oxidoreductase activity, acting on sulfur group of donors function oxidoreductase activity, acting on sulfur group of donors, disulfide as acceptor function protein-methionine-S-oxide reductase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids Organoarsenic Compounds Monoalkylamines carboxylic acid enolate polyamine amine primary amine primary aliphatic amine organoarsenic compound organic metalloid moeity organonitrogen compound logP -2.4 ALOGPS logS -1.6 ALOGPS Water Solubility 6.46e+00 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2S)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name cystein-S-yl cacodylate ChemAxon Molecular Weight 241.14 ChemAxon Monoisotopic Weight 240.975385362 ChemAxon SMILES C[As](C)(=O)SC[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H12AsNO3S ChemAxon InChI InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1 ChemAxon InChIKey InChIKey=HBKZDQYWGRUTJX-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 40.77 ChemAxon Polarizability 19.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.67 ChemAxon pKa (strongest basic) 9.05 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936754 PubChem Substance 46504494 PDB CAF BE0003145 Proteinase inhibitor I4, serpin Thermobifida fusca (strain YX) unknown Proteinase inhibitor I4, serpin Involved in serine-type endopeptidase inhibitor activity Tfu_1933 None 8.56 39489.0 Thermobifida fusca (strain YX) GenBank Gene Database CP000088 UniProtKB Q47NK3 UniProt Accession Q47NK3_THEFY >Proteinase inhibitor I4, serpin MSGGFLRDDHLEFALHLHRRLAEAVPDGEVIWSPYSVACALGVLAAGARATTRTELTTLL GTDPAPLLAALDRAVADSPDLASRTVLWVSADVPVRSSFRATVHDRPDSDVRTADFRTNP EGVRATVNADIADATRGMIRELLPQGAVTPDLRAILTNALWARARWTTPFEAHLTREGTF RTPRGPKRVPFMHRTGTMPYATARGWGMVTLHAHDELAVDVLLPPGTNAAAVPTAPLLTA LHRRSASTSVELALPRFELTQPHQLVEVLAEAGVRTLFTASADLSGISTVPLYVDTVIHQ ARLRVDERGAEGAAATAAMMLLAGAMPPRRTIRFSVDRPFHIVVRRRGAILFLGSIADPH DPGPAQ >1101 bp ATGTCCGGCGGTTTCCTCCGTGATGACCACCTGGAGTTCGCGCTGCACCTGCACCGCAGG CTGGCCGAGGCTGTTCCTGACGGGGAGGTGATATGGTCGCCCTACTCCGTGGCCTGCGCC CTCGGCGTCCTCGCCGCGGGGGCGCGCGCCACCACCCGCACCGAATTGACCACGCTGCTC GGCACCGACCCTGCCCCGCTCCTCGCCGCGCTCGACCGCGCCGTCGCGGACAGCCCCGAC CTGGCGTCCCGCACCGTCCTGTGGGTGAGCGCAGACGTTCCCGTGCGCTCGTCCTTCCGC GCCACGGTGCACGACCGCCCCGATTCAGACGTGCGGACCGCGGACTTCCGCACCAACCCT GAAGGGGTCCGCGCCACCGTCAACGCGGACATCGCCGACGCTACCCGCGGGATGATCCGC GAACTGCTCCCGCAGGGAGCGGTCACCCCTGACCTGCGGGCGATTCTGACCAACGCCCTG TGGGCCAGGGCACGGTGGACCACCCCGTTCGAGGCGCACCTGACCCGGGAGGGGACGTTC CGCACCCCGCGCGGGCCGAAACGCGTCCCGTTCATGCACCGCACCGGGACGATGCCCTAC GCCACGGCGCGCGGCTGGGGAATGGTGACCCTGCACGCCCACGACGAACTCGCGGTCGAC GTCCTGCTGCCGCCGGGCACGAACGCCGCCGCTGTGCCGACCGCGCCGCTGCTCACCGCC TTGCACCGGCGTTCCGCATCCACCAGTGTCGAGCTGGCTCTCCCCCGCTTCGAACTGACC CAGCCGCACCAACTCGTCGAAGTCCTGGCTGAGGCGGGGGTACGCACGCTCTTCACCGCC TCCGCTGACCTGTCCGGGATCTCCACGGTGCCGCTCTACGTGGACACGGTCATCCACCAG GCCAGGCTCCGGGTGGATGAACGGGGCGCGGAAGGAGCGGCAGCGACCGCAGCCATGATG CTCCTGGCCGGTGCCATGCCGCCGCGGCGGACGATCCGGTTCAGCGTCGACCGGCCGTTC CACATCGTGGTACGCCGCCGCGGCGCCATCCTGTTCCTCGGGTCGATCGCCGACCCGCAC GACCCCGGTCCGGCCCAGTGA PF00079 Serpin function protease inhibitor activity function endopeptidase inhibitor activity function serine-type endopeptidase inhibitor activity function enzyme regulator activity function enzyme inhibitor activity BE0001210 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 8.83 161691.0 HIV-1 GenBank Gene Database M19921 GenBank Protein Database 328418 UniProtKB P12497 UniProt Accession POL_HV1N5 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKSKKKAQQAAA DTGNNSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNPATIMIQKGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFPQGKAREFSSEQTRANSPTRRELQVWGRDNNSLSEAGADR QGTVSFSFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGG FIKVGQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKQKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQCSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYAGIKVRQLCKLLRGTKALTEVVPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMKGAHTNDVKQLTEAVQ KIATESIVIWGKTPKFKLPIQKETWEAWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IIGAETFYVDGAANRETKLGKAGYVTDRGRQKVVPLTDTTNQKTELQAIHLALQDSGLEV NIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDGLVS AGIRKVLFLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTV HTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDP VWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >3012 bp TTTTTTAGGGAAGATCTGGCCTTCCCACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAAGAGACAACAACTCC CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAGCTTCCCTCAGATCACT CTTTGGCAGCGACCCCTCGTCACAATAAAGATAGGGGGGCAATTAAAGGAAGCTCTATTA GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAGATGGAAACCA AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAGGACAGTATGATCAGATACTCATA GAAATCTGCGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA ATTGGAAGAAATCTGTTGACTCAGATTGGCTGCACTTTAAATTTTCCCATTAGTCCTATT GAGACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAACAATGGCCA TTGACAGAAGAAAAAATAAAAGCATTAGTAGAAATTTGTACAGAAATGGAAAAGGAAGGA AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCCATAAAGAAA AAAGACAGTACTAAATGGAGAAAATTAGTAGATTTCAGAGAACTTAATAAGAGAACTCAA GATTTCTGGGAAGTTCAATTAGGAATACCACATCCTGCAGGGTTAAAACAGAAAAAATCA GTAACAGTACTGGATGTGGGCGATGCATATTTTTCAGTTCCCTTAGATAAAGACTTCAGG AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG TACAATGTGCTTCCACAGGGATGGAAAGGATCACCAGCAATATTCCAGTGTAGCATGACA AAAATCTTAGAGCCTTTTAGAAAACAAAATCCAGACATAGTCATCTATCAATACATGGAT GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG AGACAACATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAGTG CTGCCAGAAAAGGACAGCTGGACTGTCAATGACATACAGAAATTAGTGGGAAAATTGAAT TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAGGCAATTATGTAAACTTCTTAGGGGA ACCAAAGCACTAACAGAAGTAGTACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA AACAGGGAGATTCTAAAAGAACCGGTACATGGAGTGTATTATGACCCATCAAAAGACTTA ATAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA TTTAAAAATCTGAAAACAGGAAAATATGCAAGAATGAAGGGTGCCCACACTAATGATGTG AAACAATTAACAGAGGCAGTACAAAAAATAGCCACAGAAAGCATAGTAATATGGGGAAAG ACTCCTAAATTTAAATTACCCATACAAAAGGAAACATGGGAAGCATGGTGGACAGAGTAT TGGCAAGCCACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAGTTA TGGTACCAGTTAGAGAAAGAACCCATAATAGGAGCAGAAACTTTCTATGTAGATGGGGCA GCCAATAGGGAAACTAAATTAGGAAAAGCAGGATATGTAACTGACAGAGGAAGACAAAAA GTTGTCCCCCTAACGGACACAACAAATCAGAAGACTGAGTTACAAGCAATTCATCTAGCT TTGCAGGATTCGGGATTAGAAGTAAACATAGTGACAGACTCACAATATGCATTGGGAATC ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA ATAAAAAAGGAAAAAGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT GAACAAGTAGATGGGTTGGTCAGTGCTGGAATCAGGAAAGTACTATTTTTAGATGGAATA GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT TTTAACCTACCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA AAAGGGGAAGCCATGCATGGACAAGTAGACTGTAGCCCAGGAATATGGCAGCTAGATTGT ACACATTTAGAAGGAAAAGTTATCTTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA GCAGAAGTAATTCCAGCAGAGACAGGGCAAGAAACAGCATACTTCCTCTTAAAATTAGCA GGAAGATGGCCAGTAAAAACAGTACATACAGACAATGGCAGCAATTTCACCAGTACTACA GTTAAGGCCGCCTGTTGGTGGGCGGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC CAAAGTCAAGGAGTAATAGAATCTATGAATAAAGAATTAAAGAAAATTATAGGACAGGTA AGAGATCAGGCTGAACATCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT AAAAGAAAAGGGGGGATTGGGGGGTACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA ACAGACATACAAACTAAAGAATTACAAAAACAAATTACAAAAATTCAAAATTTTCGGGTT TATTACAGGGACAGCAGAGATCCAGTTTGGAAAGGACCAGCAAAGCTCCTCTGGAAAGGT GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA AAGATCATCAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG GATGAGGATTAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Enolates Carboxylic Acids carboxylic acid enolate polyamine amine organonitrogen compound logP -0.97 ALOGPS logS -0.38 ALOGPS Water Solubility 5.00e+01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name 2-(N-hydroxyformamido)acetic acid ChemAxon Traditional IUPAC Name hadacidin ChemAxon Molecular Weight 119.0761 ChemAxon Monoisotopic Weight 119.021857653 ChemAxon SMILES ON(CC(O)=O)C=O ChemAxon Molecular Formula C3H5NO4 ChemAxon InChI InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7) ChemAxon InChIKey InChIKey=URJHVPKUWOUENU-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.84 ChemAxon Refractivity 22.72 ChemAxon Polarizability 9.37 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.28 ChemAxon pKa (strongest basic) -5.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 12717 PubChem Substance 46505891 ChemSpider 12194 PDB HDA BE0001441 Adenylosuccinate synthetase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47346.0 Escherichia coli (strain K12) GenBank Gene Database J04199 GenBank Protein Database 147406 UniProtKB P0A7D4 UniProt Accession PURA_ECOLI AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism BE0002231 Adenylosuccinate synthetase isozyme 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Adenylosuccinate synthetase isozyme 1 Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis ADSSL1 14q32.33 Cytoplasm None 8.85 50209.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:20093 GenAtlas ADSSL1 GeneCards ADSSL1 GenBank Gene Database AY037159 GenBank Protein Database 21303413 UniProtKB Q8N142 UniProt Accession PURA1_HUMAN AdSS 1 AMPSase 1 EC 6.3.4.4 IMP--aspartate ligase 1 >Adenylosuccinate synthetase isozyme 1 MSGTRASNDRPPGAGGVKRGRLQQEAAATGSRVTVVLGAQWGDEGKGKVVDLLATDADII SRCQGGNNAGHTVVVDGKEYDFHLLPSGIINTKAVSFIGNGVVIHLPGLFEEAEKNEKKG LKDWEKRLIISDRAHLVFDFHQAVDGLQEVQRQAQEGKNIGTTKKGIGPTYSSKAARTGL RICDLLSDFDEFSSRFKNLAHQHQSMFPTLEIDIEGQLKRLKGFAERIRPMVRDGVYFMY EALHGPPKKILVEGANAALLDIDFGTYPFVTSSNCTVGGVCTGLGIPPQNIGDVYGVVKA YTTRVGIGAFPTEQINEIGGLLQTRGHEWGVTTGRKRRCGWLDLMILRYAHMVNGFTALA LTKLDILDVLGEVKVGVSYKLNGKRIPYFPANQEMLQKVEVEYETLPGWKADTTGARRWE DLPPQAQNYIRFVENHVGVAVKWVGVGKSRESMIQLF >1374 bp ATGTCGGGGACCCGAGCCTCCAACGACCGGCCCCCCGGCGCAGGCGGCGTCAAGCGGGGG CGGCTGCAGCAGGAGGCGGCGGCGACCGGCTCCCGCGTGACGGTGGTGCTGGGCGCGCAG TGGGGGGACGAGGGCAAAGGCAAGGTGGTGGACCTGCTGGCCACGGACGCCGACATCATC AGCCGCTGCCAGGGGGGCAACAACGCCGGCCACACGGTGGTGGTGGATGGGAAAGAGTAC GACTTCCACCTGCTGCCCAGCGGCATCATCAACACCAAGGCCGTGTCCTTCATTGGCAAC GGGGTGGTCATCCACTTGCCAGGCTTGTTTGAGGAAGCAGAGAAGAATGAAAAGAAAGGC CTGAAGGACTGGGAGAAGAGGCTCATCATCTCTGACAGAGCCCACCTTGTGTTTGATTTT CACCAGGCTGTCGACGGACTTCAGGAAGTGCAGCGCCAGGCACAAGAGGGGAAGAATATA GGCACCACCAAGAAGGGAATCGGACCAACCTACTCTTCCAAAGCTGCCCGGACAGGCCTC CGCATCTGCGACCTCCTGTCAGATTTTGATGAGTTTTCCTCCAGATTCAAGAACCTGGCC CACCAGCACCAGTCGATGTTCCCCACCCTGGAAATAGACATTGAAGGCCAACTCAAAAGG CTCAAGGGCTTTGCTGAGCGGATCAGACCCATGGTCCGAGATGGTGTTTACTTTATGTAT GAGGCACTCCACGGCCCCCCCAAGAAGATCCTGGTGGAGGGTGCCAACGCCGCCCTCCTC GACATTGACTTCGGGACCTACCCCTTTGTGACTTCATCCAACTGCACCGTGGGCGGTGTG TGCACGGGCCTGGGCATCCCCCCGCAGAACATAGGTGACGTGTATGGCGTGGTGAAAGCC TATACCACACGTGTGGGCATCGGGGCCTTCCCCACCGAGCAGATCAACGAGATTGGAGGC CTGCTGCAGACCCGCGGCCACGAGTGGGGAGTGACCACAGGCAGGAAGAGGCGCTGCGGC TGGCTCGACCTGATGATTCTAAGATATGCTCACATGGTCAACGGATTCACTGCGCTGGCC CTGACGAAGCTGGACATCCTGGACGTACTGGGTGAGGTTAAAGTCGGTGTCTCATACAAG CTGAACGGGAAAAGGATTCCCTATTTCCCAGCTAACCAGGAGATGCTTCAGAAGGTCGAA GTTGAGTATGAAACGCTGCCTGGGTGGAAAGCAGACACCACAGGCGCCAGGAGGTGGGAG GACCTGCCCCCACAGGCCCAGAACTACATCCGCTTTGTGGAGAATCACGTGGGAGTCGCA GTCAAATGGGTTGGTGTTGGCAAGTCAAGAGAGTCGATGATCCAGCTGTTTTAG PF00709 Adenylsucc_synt function catalytic activity function adenylosuccinate synthase activity function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process BE0002700 Adenylosuccinate synthetase Plasmodium falciparum inhibitor # Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11752352 unknown Adenylosuccinate synthetase Involved in adenylosuccinate synthase activity Plays an important role in the de novo pathway of purine nucleotide biosynthesis (By similarity) Adss None 7.71 49820.0 Plasmodium falciparum GenBank Gene Database AF095282 UniProtKB Q9U8D3 UniProt Accession PURA_PLAFA EC 6.3.4.4 >Adenylosuccinate synthetase IFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKK YALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIHQI IDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTLKNFENFKNMYSKLIDHLMD LYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDFGT YPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKG HEYGTTTKRPRRCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGE LLEKGCYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTPIV WIGVGPNRKNMIVKKNFNLN >1323 bp ATATTTGATCATCAAATAAAAAATGTGGATAAAGGGAATGTAGTTGCAATATTAGGTGCA CAATGGGGTGATGAAGGGAAAGGAAAAATAATTGATATGTTATCAGAATATTCTGATATT ACTTGTAGATTTAATGGAGGTGCTAATGCAGGACATACGATATCAGTAAATGATAAGAAA TATGCTTTACATTTATTACCATGTGGTGTATTATATGATAATAATATAAGTGTATTAGGA AACGGAATGGTAATACATGTAAAATCATTAATGGAAGAAATTGAATCAGTTGGGGGAAAG TTGTTAGATAGATTATATTTATCAAATAAAGCACATATATTATTTGATATTCATCAAATT ATTGATTCAATCCAAGAAACGAAAAAATTGAAAGAAGGAAAACAAATAGGTACAACAAAA AGAGGTATTGGACCATGTTATTCTACTAAAGCTTCCAGAATAGGTATAAGATTAGGAACT TTAAAAAATTTTGAAAATTTTAAAAATATGTATAGTAAATTAATAGACCACTTAATGGAT TTATATAATATAACAGAATATGACAAAGAAAAAGAACTCAACTTATTTTATAATTATCAC ATAAAGTTAAGAGATAGAATAGTTGATGTTATTTCCTTTATGAATACAAATTTAGAAAAC AACAAAAAAGTATTAATTGAAGGTGCTAATGCAGCTATGTTAGATATTGATTTTGGAACA TATCCATATGTAACTAGTAGCTGTACAACAGTTGGTGGGGTTTTCTCAGGACTTGGAATT CATCATAAAAAACTGAATTTAGTTGTAGGTGTAGTTAAAAGTTACTTAACCAGAGTTGGA TGTGGCCCTTTCTTAACTGAATTAAATAATGACGTTGGTCAATATTTAAGAGAAAAAGGT CATGAATATGGAACGACTACCAAGAGACCAAGAAGGTGTGGATGGCTCGACATACCAATG TTATTATATGTTAAGTGCATTAATAGTATTGATATGATAAACTTAACAAAATTGGATGTT TTATCTGGATTAGAGGAAATATTATTGTGTGTCAATTTTAAAAATAAAAAAACAGGAGAA CTGCTTGAAAAGGGTTGCTACCCTGTTGAAGAAGAAATATCAGAAGAATATGAACCTGTT TATGAAAAATTCAGTGGATGGAAAGAAGACATCTCAACTTGTAATGAATTTGATGAATTA CCAGAAAATGCAAAAAAATATATTTTAGCTATAGAGAAATATTTAAAAACTCCAATAGTT TGGATTGGTGTAGGTCCTAATAGAAAAAATATGATAGTTAAAAAGAATTTTAACCTAAAC TAA PF00709 Adenylsucc_synt function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Organothiophosphorus Compounds Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate organothiophosphorus compound polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -0.67 ALOGPS Water Solubility 4.29e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2R)-2-amino-3-(phosphonosulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-phosphocysteine ChemAxon Molecular Weight 201.138 ChemAxon Monoisotopic Weight 200.986079573 ChemAxon SMILES N[C@@H](CSP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C3H8NO5PS ChemAxon InChI InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 ChemAxon InChIKey InChIKey=MNEMQJJMDDZXRO-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 120.85 ChemAxon Refractivity 39.52 ChemAxon Polarizability 16.25 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.5 ChemAxon pKa (strongest basic) 9.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 3082729 PubChem Substance 46505488 PDB CSP BE0002076 Enamine/imine deaminase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Enamine/imine deaminase Translation, ribosomal structure and biogenesis yjgF None 5.16 13612.0 Escherichia coli (strain K12) GenBank Gene Database U14003 UniProtKB P0AF93 UniProt Accession RIDA_ECOLI >UPF0076 protein yjgF MSKTIATENAPAAIGPYVQGVDLGNMIITSGQIPVNPKTGEVPADVAAQARQSLDNVKAI VEAAGLKVGDIVKTTVFVKDLNDFATVNATYEAFFTEHNATFPARSCVEVARLPKDVKIE IEAIAVRR PF01042 Ribonuc_L-PSP BE0001803 N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component Carbohydrate transport and metabolism The phosphoenolpyruvate-dependent sugar phosphotransferase system (PTS), a major carbohydrate active -transport system, catalyzes the phosphorylation of incoming sugar substrates concomitant with their translocation across the cell membrane. This system is involved in N,N'-diacetylchitobiose transport chbB Cytoplasm None 8.45 11427.0 Escherichia coli (strain K12) GenBank Gene Database X52890 GenBank Protein Database 41097 UniProtKB P69795 UniProt Accession PTQB_ECOLI EC 2.7.1.69 PTS system N,N'-diacetylchitobiose-specific EIIB component >N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component MEKKHIYLFCSAGMSTSLLVSKMRAQAEKYEVPVIIEAFPETLAGEKGQNADVVLLGPQI AYMLPEIQRLLPNKPVEVIDSLLYGKVDGLGVLKAAVAAIKKAAAN >321 bp ATGGAAAAGAAACACATTTATCTGTTTTGTTCTGCGGGCATGTCTACCTCTTTACTGGTA TCAAAAATGCGCGCACAGGCAGAAAAATATGAAGTTCCGGTCATTATTGAAGCATTTCCG GAAACACTGGCTGGTGAAAAAGGTCAGAATGCCGATGTCGTGTTATTAGGGCCGCAGATT GCTTATATGTTGCCCGAAATCCAGCGTTTGTTACCCAACAAACCGGTTGAAGTAATTGAC TCGCTGCTTTATGGCAAAGTCGATGGTTTAGGCGTGCTTAAGGCTGCGGTTGCAGCGATT AAAAAAGCCGCAGCAAATTAA PF02302 PTS_IIB function transporter activity function carrier activity function electrochemical potential-driven transporter activity function porter activity function sugar porter activity process transport process carbohydrate transport process phosphoenolpyruvate-dependent sugar phosphotransferase system process physiological process process cellular physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyols Thioethers Primary Alcohols Enolates Carboxylic Acids Polyamines Monoalkylamines polyol enolate polyamine primary alcohol thioether carboxylic acid amine primary amine primary aliphatic amine alcohol organonitrogen compound logP -2.6 ALOGPS logS -0.63 ALOGPS Water Solubility 3.83e+01 g/l ALOGPS logP -3.4 ChemAxon IUPAC Name (2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name hydroxyethylcysteine ChemAxon Molecular Weight 165.211 ChemAxon Monoisotopic Weight 165.045963913 ChemAxon SMILES N[C@@H](CSCCO)C(O)=O ChemAxon Molecular Formula C5H11NO3S ChemAxon InChI InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=MWFRVMDVLYIXJF-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 39.37 ChemAxon Polarizability 16.72 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.26 ChemAxon pKa (strongest basic) 9.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 119224 PubChem Substance 46508617 ChemSpider 3802000 PDB OCY BE0001907 Gag-Pro-Pol polyprotein RSV-SRA # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pro-Pol polyprotein Involved in RNA binding During replicative cycle of retroviruses, the reverse- transcribed viral DNA is integrated into the host chromosome by the viral integrase enzyme. RNase H activity is associated with the reverse transcriptase gag-pro-pol Cytoplasmic None 8.1 98631.0 RSV-SRA GenBank Gene Database M37980 GenBank Protein Database 210273 UniProtKB Q04095 UniProt Accession POL_RSVSA EC 2.7.7.49 EC 3.1.26.4 IN Integrase Pol polyprotein [Contains: Reverse transcriptase/ribonuclease H pp32] RT >Pol polyprotein [Contains: Reverse transcriptase/ribonuclease H TVALHLAIPLKWKPDHTPVWIDQWPLPEGKLVALTQLVEKELQLGHIEPSLSCWNTPVFV IRKASGSYRLLHDLRAVNAKLVPFGAVQQGAPVLSALPRGWPLMVLDLKDCFFSIPLAEQ DREAFAFTLPSVNNQAPARRFQWKVLPQGMTCSPTICQLVVGQVLEPLRLKHPSLRMLHY MDDLLLAASSHDGLEAAGEEVISTLERAGFTISPDKIQREPGVQYLGYKLGSTYVAPVGL VAEPRIATLWDVQKLVGSLQWLRPALGIPPRLMGPFYEQLRGSDPNEAREWNLDMKMAWR EIVQLSTTAALERWDPALPLEGAVARCEQGAIGVLGQGLSTHPRPCLWLFSTQPTKAFTA WLEVLTLLITKLRASAVRTFGKEVDILLLPACFREDLPLPEGILLALRGFAGKIRSSDTP SIFDIARPLHVSLKVRVTDHPVPGPTAFTDASSSTHKGVVVWREGPRWEIKEIADLGASV QQLEARAVAMALLLWPTTPTNVVTDSAFVAKMLLKMGQEGVPSTAAAFILEDALSQRSAM AAVLHVRSHSEVPGFFTEGNDVADSQATFQAYPLREAKDLHTALHIGPRALSKACNISMQ QAREVVQTCPHCNSAPALEAGVNPRGLGPLQIWQTDFTLEPRMAPRSWLAVTVDTASSAI VVTQHGRVTSVAAQHHWATAIAVLGRPKAIKTDNGSCFTSKSTREWLARWGIAHTTGIPG NSQGQAMVERANRLLKDKIRVLAEGDGFMKRIPTSKQGELLAKAMYALNHFERGENTKTP IQKHWRPTVLTEGPPVKIRIETGEWEKGWNVLVWGRGYAAVKNRDTDKVIWVPSRKVKPD VTQKDEVTKKDEASPLFAGISDWIPWEDEQEGLQGETASNKQERPGEDTLAANES >2688 bp ACTGTTGCGCTACATCTGGCTATTCCGCTCAAATGGAAGCCAGACCACACGCCTGTGTGG ATTGACCAGTGGCCCCTTCCTGAAGGTAAACTTGTAGCGCTAACGCAATTAGTGGAAAAA GAATTACAGTTAGGACATATAGAACCTTCACTTAGTTGTTGGAACACACCTGTCTTTGTG ATCCGGAAGGCTTCCGGGTCTTATCGCTTATTGCATGACTTGCGCGCTGTTAACGCCAAG CTTGTTCCTTTTGGGGCCGTCCAACAGGGGGCGCCAGTTCTCTCCGCGCTCCCGCGTGGC TGGCCCCTGATGGTCCTAGACCTCAAGGATTGCTTCTTTTCTATTCCTCTTGCGGAACAA GATCGCGAAGCTTTTGCATTTACGCTCCCCTCTGTGAATAACCAGGCCCCCGCTCGAAGA TTCCAATGGAAGGTCTTGCCCCAAGGGATGACCTGTTCTCCCACTATCTGTCAGTTGGTG GTGGGTCAGGTACTTGAGCCCTTGCGACTCAAGCACCCATCTCTGCGCATGTTGCATTAT ATGGATGATCTTTTGCTAGCCGCCTCAAGTCATGATGGGTTGGAAGCGGCAGGGGAGGAG GTTATCAGTACATTGGAAAGAGCCGGGTTCACCATTTCGCCTGATAAGATCCAGAGGGAA CCCGGAGTACAATATCTTGGGTACAAGTTAGGCAGTACGTATGTAGCACCCGTAGGCCTG GTAGCAGAACCCAGGATAGCCACCTTGTGGGATGTTCAAAAGCTGGTGGGGTCACTTCAG TGGCTTCGCCCAGCGTTAGGAATCCCGCCACGACTGATGGGCCCCTTCTATGAGCAGTTA CGAGGGTCAGATCCTAACGAGGCGAGGGAATGGAATCTAGACATGAAAATGGCCTGGAGA GAGATCGTACAGCTTAGCACCACTGCTGCCTTGGAACGATGGGACCCTGCCCTGCCTTTG GAGGGAGCGGTCGCTAGGTGTGAACAGGGGGCAATAGGGGTCCTGGGACAGGGACTGTCC ACACACCCAAGGCCATGTTTGTGGTTATTCTCCACCCAACCCACCAAGGCGTTTACTGCT TGGTTAGAAGTGCTCACCCTTTTGATTACTAAGCTACGCGCTTCGGCAGTGCGAACCTTT GGCAAGGAGGTTGATATCCTCCTGTTGCCTGCATGCTTTCGGGAGGACCTTCCGCTCCCG GAGGGGATCCTGTTAGCCCTTAGGGGGTTTGCAGGAAAAATCAGGAGTAGTGACACGCCA TCTATTTTTGACATTGCGCGTCCACTGCATGTTTCTCTGAAAGTGAGGGTCACCGACCAC CCTGTACCGGGACCCACTGCCTTTACCGACGCCTCCTCAAGCACCCATAAAGGGGTGGTA GTCTGGAGGGAGGGCCCAAGGTGGGAGATAAAAGAAATAGCTGATTTGGGGGCAAGTGTA CAACAACTGGAAGCACGCGCTGTGGCCATGGCACTTCTGCTGTGGCCGACAACGCCCACT AATGTAGTGACTGACTCCGCGTTTGTCGCGAAAATGTTACTCAAGATGGGACAGGAGGGA GTCCCGTCTACAGCGGCGGCTTTTATTTTAGAGGATGCGTTAAGCCAAAGGTCAGCCATG GCCGCCGTTCTCCACGTGCGGAGTCATTCTGAAGTGCCAGGGTTTTTCACAGAAGGAAAT GACGTGGCAGATAGCCAAGCCACCTTTCAAGCGTATCCCTTGAGAGAGGCTAAAGATCTT CATACTGCTCTCCATATTGGACCCCGCGCGCTATCCAAAGCGTGTAATATATCTATGCAG CAGGCTAGGGAGGTTGTTCAGACCTGCCCGCATTGTAATTCAGCCCCTGCGTTGGAGGCC GGGGTAAACCCTAGGGGTTTGGGACCCCTACAGATATGGCAGACAGACTTTACGCTTGAG CCTAGAATGGCCCCCCGTTCCTGGCTCGCTGTTACTGTGGATACCGCCTCATCGGCGATA GTCGTAACTCAGCATGGCCGTGTCACATCGGTTGCTGCACAACATCATTGGGCCACGGCT ATCGCCGTTTTGGGAAGACCAAAGGCCATAAAAACAGATAATGGGTCCTGTTTCACGTCT AAATCCACGCGAGAGTGGCTCGCGAGATGGGGGATAGCACACACCACCGGGATTCCGGGT AATTCCCAGGGTCAAGCTATGGTAGAGCGGGCCAACCGGCTCCTGAAAGATAAGATCCGT GTGCTTGCGGAGGGGGACGGCTTTATGAAAAGAATCCCCACCAGCAAACAGGGGGAACTA CTAGCCAAGGCAATGTATGCCCTCAATCACTTTGAGCGCGGTGAAAACACAAAAACACCG ATTCAAAAACACTGGAGACCTACCGTTCTTACAGAAGGACCCCCGGTTAAAATACGAATA GAGACAGGGGAGTGGGAAAAAGGATGGAATGTGCTGGTCTGGGGACGAGGTTATGCAGCT GTGAAAAACAGGGACACTGATAAGGTTATTTGGGTACCCTCTCGGAAAGTTAAACCGGAT GTCACCCAAAAGGATGAGGTGACTAAGAAAGATGAGGCGAGCCCTCTTTTTGCAGGCATT TCTGACTGGATACCCTGGGAAGACGAGCAAGAAGGACTCCAAGGAGAAACCGCTAGCAAC AAGCAAGAAAGACCCGGAGAAGACACCCTTGCTGCCAACGAGAGTTAA PF00078 RVT_1 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF06817 RVT_thumb function ribonuclease H activity function hydrolase activity function DNA binding function ion binding function integrase activity function cation binding function transition metal ion binding function nucleotidyltransferase activity function transferase activity function zinc ion binding function nuclease activity function binding function transferase activity, transferring phosphorus-containing groups function RNA-directed DNA polymerase activity function nucleic acid binding function endonuclease activity function catalytic activity function RNA binding function endoribonuclease activity function endoribonuclease activity, producing 5'-phosphomonoesters function hydrolase activity, acting on ester bonds process RNA-dependent DNA replication process DNA replication process DNA metabolism process DNA integration process DNA recombination process physiological process process metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Primary Carboxylic Acid Amides Thioethers Enolates Carboxylic Acids Polyamines Monoalkylamines carboxamide group primary carboxylic acid amide polyamine enolate thioether carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3 ALOGPS logS -0.92 ALOGPS Water Solubility 2.15e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2R)-2-amino-3-[(carbamoylmethyl)sulfanyl]propanoic acid ChemAxon Traditional IUPAC Name cysteine-S-acetamide ChemAxon Molecular Weight 178.21 ChemAxon Monoisotopic Weight 178.041212886 ChemAxon SMILES N[C@@H](CSCC(N)=O)C(O)=O ChemAxon Molecular Formula C5H10N2O3S ChemAxon InChI InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ChemAxon InChIKey InChIKey=VFKYKPOTSJWPIU-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 106.41 ChemAxon Refractivity 40.93 ChemAxon Polarizability 17.1 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.07 ChemAxon pKa (strongest basic) 8.83 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754220 PubChem Substance 46509176 PDB YCM BE0004585 2'-5'-oligoadenylate synthase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2'-5'-oligoadenylate synthase 1 OAS1 Human UniProtKB P00973 UniProt Accession OAS1_HUMAN BE0003317 Ribonuclease pancreatic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyran Carboxylic Acids and Derivatives Thienopyrans Thiophene Carboxylic Acids Dicarboxylic Acids and Derivatives Aminothiophenes Secondary Carboxylic Acid Amides Dialkyl Ethers Enolates Carboxylic Acids Polyamines thiophene carboxylic acid thiophene carboxylic acid or derivative pyran dicarboxylic acid derivative aminothiophene thiophene secondary carboxylic acid amide carboxamide group ether polyamine carboxylic acid dialkyl ether enolate amine organonitrogen compound logP 0.22 ALOGPS logS -3.2 ALOGPS Water Solubility 1.84e-01 g/l ALOGPS logP 1.47 ChemAxon IUPAC Name 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid ChemAxon Traditional IUPAC Name 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid ChemAxon Molecular Weight 271.247 ChemAxon Monoisotopic Weight 271.015057715 ChemAxon SMILES OC(=O)C(=O)NC1=C(C(O)=O)C2=C(COCC2)S1 ChemAxon Molecular Formula C10H9NO6S ChemAxon InChI InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16) ChemAxon InChIKey InChIKey=SNNOZMNTPOIDSI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 112.93 ChemAxon Refractivity 60.9 ChemAxon Polarizability 24.55 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.84 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444765 PubChem Substance 46509006 ChemSpider 392595 PDB OPA BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyridines and Derivatives 1-Aminocyclopropane-1-carboxylic Acids and Derivatives Cyclopropanecarboxylic Acids Organophosphate Esters Organic Phosphoric Acids Polyols Polyamines Dialkylamines Enolates Carboxylic Acids 1-aminocyclopropane-1-carboxylic acid or derivative cyclopropanecarboxylic acid cyclopropanecarboxylic acid or derivative pyridine phosphoric acid ester organic phosphate polyol secondary amine carboxylic acid secondary aliphatic amine enolate polyamine organonitrogen compound amine logP -1.9 ALOGPS logS -2.2 ALOGPS Water Solubility 2.09e+00 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name 1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid ChemAxon Traditional IUPAC Name 1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid ChemAxon Molecular Weight 332.2463 ChemAxon Monoisotopic Weight 332.07733742 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O ChemAxon Molecular Formula C12H17N2O7P ChemAxon InChI InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20) ChemAxon InChIKey InChIKey=ZMHRUAWWUAOOQN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 74.75 ChemAxon Polarizability 30.04 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.97 ChemAxon pKa (strongest basic) 9.55 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4324 PubChem Substance 46507390 PDB 5PA BE0001506 2,2-dialkylglycine decarboxylase Burkholderia cepacia # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2,2-dialkylglycine decarboxylase Amino acid transport and metabolism The dialkylglycine decarboxylase is of interest because it normally catalyzes both decarboxylation and amino transfer. It may be more properly described as a decarboxylating aminotransferase rather than an aminotransferring decarboxylase dgdA None 5.95 46445.0 Burkholderia cepacia GenBank Gene Database J05282 GenBank Protein Database 559963 UniProtKB P16932 UniProt Accession DGDA_BURCE DGD EC 4.1.1.64 >2,2-dialkylglycine decarboxylase MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHC HPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIR MAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERN GAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLL ILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLF YTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLL LGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDL GLSLLGQAIERAL >1302 bp ATGTCCCTGAACGACGATGCAACCTTCTGGCGCAACGCCAGGCAGCACCTGGTCCGCTAC GGCGGCACGTTCGAGCCGATGATCATCGAGCGCGCGAAGGGCAGCTTCGTCTATGACGCC GACGGCCGCGCGATCCTCGATTTCACGTCGGGGCAGATGAGCGCGGTGCTCGGCCACTGC CATCCGGAGATCGTCTCCGTCATCGGCGAATACGCGGGCAAGCTCGATCACCTGTTCAGC GGAATGCTGTCGCGGCCCGTCGTCGACCTCGCGACGCGCCTCGCCAACATCACGCCGCCC GGGCTCGACCGCGCGCTGCTGCTCAGCACCGGCGCGGAATCGAACGAAGCGGCAATCCGG ATGGCGAAGCTCGTCACCGGCAAGTACGAGATCGTCGGCTTCGCGCAGTCGTGGCACGGG ATGACGGGCGCGGCCGCATCGGCCACGTACAGCGCGGGCCGCAAGGGTGTCGGCCCGGCC GCCGTCGGCTCGTTCGCGATTCCGGCGCCATTCACGTACCGGCCGCGCTTCGAGCGCAAC GGCGCGTACGACTATCTCGCCGAACTCGACTACGCGTTCGACCTGATCGACCGCCAGTCG AGCGGCAACCTCGCGGCATTCATCGCGGAGCCGATCCTCAGTTCGGGCGGGATCATCGAA CTGCCGGACGGCTACATGGCGGCGCTCAAGCGCAAGTGCGAGGCGCGCGGGATGCTGCTG ATCCTCGACGAGGCGCAGACGGGCGTCGGACGCACCGGCACGATGTTCGCGTGCCAGCGC GACGGCGTGACGCCCGACATCCTGACGCTGTCGAAAACGCTCGGCGCCGGGCTGCCGCTC GCGGCCATCGTGACGTCCGCGGCGATCGAGGAACGCGCGCACGAACTCGGCTACCTGTTC TATACGACGCACGTGTCCGATCCGCTGCCCGCGGCGGTCGGCCTGCGCGTGCTCGACGTG GTGCAGCGCGACGGGCTCGTCGCACGCGCGAACGTGATGGGCGACCGGCTCAGGCGCGGC CTGCTCGACCTGATGGAGCGGTTCGACTGCATCGGCGACGTGCGCGGGCGCGGGCTGCTG CTCGGCGTCGAGATCGTCAAGGATCGACGCACGAAAGAGCCGGCGGACGGCCTCGGCGCG AAGATCACGCGCGAGTGCATGAACCTCGGGCTCAGCATGAACATCGTGCAGTTGCCCGGC ATGGGCGGCGTGTTCCGGATCGCGCCGCCGCTGACGGTCAGCGAGGACGAGATCGATCTC GGCTTGTCGCTGCTCGGTCAGGCGATCGAACGCGCGCTGTAA PF00202 Aminotran_3 function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding function catalytic activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Polyols Enolates Polyamines Dialkylamines Carboxylic Acids pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -1 ALOGPS logS -2.5 ALOGPS Water Solubility 9.92e-01 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid ChemAxon Traditional IUPAC Name 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid ChemAxon Molecular Weight 334.2622 ChemAxon Monoisotopic Weight 334.092987484 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O ChemAxon Molecular Formula C12H19N2O7P ChemAxon InChI InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20) ChemAxon InChIKey InChIKey=NHGDGJKONAZETF-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 76.7 ChemAxon Polarizability 30.75 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.06 ChemAxon pKa (strongest basic) 9.94 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445009 PubChem Substance 46507871 PDB NMA BE0001506 2,2-dialkylglycine decarboxylase Burkholderia cepacia # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2,2-dialkylglycine decarboxylase Amino acid transport and metabolism The dialkylglycine decarboxylase is of interest because it normally catalyzes both decarboxylation and amino transfer. It may be more properly described as a decarboxylating aminotransferase rather than an aminotransferring decarboxylase dgdA None 5.95 46445.0 Burkholderia cepacia GenBank Gene Database J05282 GenBank Protein Database 559963 UniProtKB P16932 UniProt Accession DGDA_BURCE DGD EC 4.1.1.64 >2,2-dialkylglycine decarboxylase MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHC HPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIR MAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERN GAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLL ILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLF YTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLL LGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDL GLSLLGQAIERAL >1302 bp ATGTCCCTGAACGACGATGCAACCTTCTGGCGCAACGCCAGGCAGCACCTGGTCCGCTAC GGCGGCACGTTCGAGCCGATGATCATCGAGCGCGCGAAGGGCAGCTTCGTCTATGACGCC GACGGCCGCGCGATCCTCGATTTCACGTCGGGGCAGATGAGCGCGGTGCTCGGCCACTGC CATCCGGAGATCGTCTCCGTCATCGGCGAATACGCGGGCAAGCTCGATCACCTGTTCAGC GGAATGCTGTCGCGGCCCGTCGTCGACCTCGCGACGCGCCTCGCCAACATCACGCCGCCC GGGCTCGACCGCGCGCTGCTGCTCAGCACCGGCGCGGAATCGAACGAAGCGGCAATCCGG ATGGCGAAGCTCGTCACCGGCAAGTACGAGATCGTCGGCTTCGCGCAGTCGTGGCACGGG ATGACGGGCGCGGCCGCATCGGCCACGTACAGCGCGGGCCGCAAGGGTGTCGGCCCGGCC GCCGTCGGCTCGTTCGCGATTCCGGCGCCATTCACGTACCGGCCGCGCTTCGAGCGCAAC GGCGCGTACGACTATCTCGCCGAACTCGACTACGCGTTCGACCTGATCGACCGCCAGTCG AGCGGCAACCTCGCGGCATTCATCGCGGAGCCGATCCTCAGTTCGGGCGGGATCATCGAA CTGCCGGACGGCTACATGGCGGCGCTCAAGCGCAAGTGCGAGGCGCGCGGGATGCTGCTG ATCCTCGACGAGGCGCAGACGGGCGTCGGACGCACCGGCACGATGTTCGCGTGCCAGCGC GACGGCGTGACGCCCGACATCCTGACGCTGTCGAAAACGCTCGGCGCCGGGCTGCCGCTC GCGGCCATCGTGACGTCCGCGGCGATCGAGGAACGCGCGCACGAACTCGGCTACCTGTTC TATACGACGCACGTGTCCGATCCGCTGCCCGCGGCGGTCGGCCTGCGCGTGCTCGACGTG GTGCAGCGCGACGGGCTCGTCGCACGCGCGAACGTGATGGGCGACCGGCTCAGGCGCGGC CTGCTCGACCTGATGGAGCGGTTCGACTGCATCGGCGACGTGCGCGGGCGCGGGCTGCTG CTCGGCGTCGAGATCGTCAAGGATCGACGCACGAAAGAGCCGGCGGACGGCCTCGGCGCG AAGATCACGCGCGAGTGCATGAACCTCGGGCTCAGCATGAACATCGTGCAGTTGCCCGGC ATGGGCGGCGTGTTCCGGATCGCGCCGCCGCTGACGGTCAGCGAGGACGAGATCGATCTC GGCTTGTCGCTGCTCGGTCAGGCGATCGAACGCGCGCTGTAA PF00202 Aminotran_3 function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding function catalytic activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Polyols Enolates Polyamines Dialkylamines Carboxylic Acids pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -1.7 ALOGPS logS -2.3 ALOGPS Water Solubility 1.48e+00 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propanoic acid ChemAxon Traditional IUPAC Name PDA ChemAxon Molecular Weight 320.2356 ChemAxon Monoisotopic Weight 320.07733742 ChemAxon SMILES C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C11H17N2O7P ChemAxon InChI InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1 ChemAxon InChIKey InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 71.99 ChemAxon Polarizability 28.92 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.03 ChemAxon pKa (strongest basic) 9.86 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 44743 PubChem Compound 446862 PubChem Substance 46505701 ChemSpider 393027 PDB PDD BE0001344 Alanine racemase Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alanine racemase Cell wall/membrane/envelope biogenesis Provides the D-alanine required for cell wall biosynthesis alr None 7.11 43594.0 Geobacillus stearothermophilus GenBank Gene Database M19142 GenBank Protein Database 142467 UniProtKB P10724 UniProt Accession ALR_GEOSE EC 5.1.1.1 >Alanine racemase MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI SYRVPRIFFRHKRIMEVRNAIGRGESSA >1161 bp ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC CGCGGGGAAAGCAGTGCATAA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity function catalytic activity process amino acid and derivative metabolism process physiological process process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Polyols Enolates Polyamines Dialkylamines Carboxylic Acids pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -2.3 ALOGPS logS -2.2 ALOGPS Water Solubility 1.97e+00 g/l ALOGPS logP -4.9 ChemAxon IUPAC Name 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid ChemAxon Traditional IUPAC Name [({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid ChemAxon Molecular Weight 306.2091 ChemAxon Monoisotopic Weight 306.061687356 ChemAxon SMILES CC1=NC=C(COP(O)(O)=O)C(CNCC(O)=O)=C1O ChemAxon Molecular Formula C10H15N2O7P ChemAxon InChI InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18) ChemAxon InChIKey InChIKey=FEVQWBMNLWUBTF-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 67.49 ChemAxon Polarizability 27.09 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.99 ChemAxon pKa (strongest basic) 9.79 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445062 PubChem Substance 46507957 PDB PLG BE0002839 L-allo-threonine aldolase Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown L-allo-threonine aldolase Involved in lyase activity TM_1744 None 6.68 37575.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9X266 UniProt Accession Q9X266_THEMA >L-allo-threonine aldolase MIDLRSDTVTKPTEEMRKAMAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTM GNQVSIMAHTQRGDEVILEADSHIFWYEVGAMAVLSGVMPHPVPGKNGAMDPDDVRKAIR PRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASG VPVKEYAGYADSVMFCLSKGLCAPVGSVVVGDRDFIERARKARKMLGGGMRQAGVLAAAG IIALTKMVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNMVILRTDNLKVNAHGFIEAL RNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS >1032 bp ATGATCGATCTCAGGTCCGACACCGTTACAAAACCAACAGAAGAGATGAGAAAAGCCATG GCACAGGCTGAGGTGGGAGACGATGTGTACGGAGAAGATCCAACCATCAACGAACTCGAA AGGCTCGCCGCAGAGACCTTTGGAAAGGAAGCGGCTCTCTTTGTACCCTCCGGCACCATG GGAAATCAAGTGAGCATAATGGCTCACACCCAGAGGGGCGATGAAGTGATACTGGAGGCA GACAGCCACATCTTCTGGTACGAGGTCGGAGCCATGGCGGTTCTCTCCGGAGTCATGCCC CATCCTGTACCTGGAAAAAATGGAGCCATGGACCCCGATGATGTGAGGAAGGCCATAAGA CCCAGAAACATACACTTCCCCAGAACTTCGCTCATTGCCATCGAAAACACACACAACCGT TCCGGTGGAAGAGTGGTCCCGCTTGAAAACATAAAAGAGATTTGCACGATAGCCAAAGAA CACGGCATAAACGTTCACATAGATGGTGCGAGGATCTTCAACGCCTCAATCGCTTCAGGT GTTCCCGTGAAGGAGTACGCCGGGTACGCCGATTCCGTGATGTTCTGTCTTTCAAAAGGT CTCTGCGCACCCGTCGGTTCGGTGGTTGTAGGAGACAGGGACTTCATAGAAAGAGCGAGA AAGGCGAGAAAGATGCTCGGTGGAGGGATGAGACAGGCAGGTGTTCTCGCTGCCGCTGGA ATAATCGCCTTGACAAAGATGGTAGATCGATTGAAAGAAGATCATGAAAACGCCAGATTT CTCGCCCTGAAGTTGAAAGAAATAGGGTACTCCGTGAATCCCGAAGATGTGAAAACCAAC ATGGTGATTCTGAGGACCGACAACCTGAAGGTGAACGCGCACGGGTTCATAGAAGCGCTC AGAAACAGCGGGGTGCTCGCGAACGCCGTATCCGACACGGAGATCAGACTGGTAACCCAC AAAGACGTTTCAAGAAACGACATAGAAGAGGCTCTGAACATCTTCGAAAAACTCTTCAGA AAATTCTCCTGA PF01212 Beta_elim_lyase function lyase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process physiological process BE0001838 Serine hydroxymethyltransferase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Serine hydroxymethyltransferase Amino acid transport and metabolism Interconversion of serine and glycine glyA Cytoplasm None 6.45 45317.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24052975 UniProtKB P0A827 UniProt Accession GLYA_SHIFL EC 2.1.2.1 Serine methylase SHMT >Serine hydroxymethyltransferase MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYP GKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMN LAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGV VDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLIL AKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVE VFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTS GIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA >1260 bp TTATGCGTAAACCGGGTAACGTGCGCAGATGTCGAGAACTTTACCTTTGATGCGCTCGAT AACGGCTTCATCATTGATGCTGTCCAGCACGTCACACATCCAGCCAGCCAGTTCTTTCGC TTCGGCTTCTTTAAAGCCGCGACGGGTAATCGCCGGAGTACCTACACGAATACCGGAGGT CACAAACGGGCTCTTCGGATCGTTCGGTACGCTGTTTTTGTTGACGGTGATGTTAGCACG GCCCAGAGCGGCGTCTGCTTCTTTACCGGTCAGGTTTTTATCAACCAGATCAACCAGGAA CAGGTGGTTATCAGTGCCGCCGGAAACCACTTTGTAGCCGCGCTCGAGGAACACTTCTAC CATCGCTTTAGCGTTTTTCGCGACCTGCTGCTGGTAAGTTTTGAACTCAGGCTCCATCGC TTCTTTCAGAGCAACCGCTTTACCGGCGATTACGTGCATCAACGGACCGCCCTGACCACC AGGGAAAACGGCAGAGTTCAGTTTTTTGTACAGCTCTTCGCTACCACCTTTCGCCAAGAT CAGGCCGCCGCGCGGACCCGCCAGGGTTTTGTGAGTGGTGGTAGTAACAACGTGAGCATG AGGAACCGGGTTCGGGTAGACGCCAGCAGCAACCAGGCCCGCAACGTGCGCCATATCAAC GAACAGATAAGCACCGATGCTGTCAGCGATTTCACGCATTTTCGCCCAGTCAACCACGCC GGAATATGCAGAGAAACCACCGATAATCATTTTCGGCTTGTGTTCTTTGGCTTGTTTTTC CAGATCGGCGTAATCGATATGACCGGTAGCATCGATACCGTAAGGAACGATGTTGTACAG TTTACCGGAGAAGTTAACCGGAGAACCGTGAGTCAGGTGACCGCCATGCGCCAGGTTCAT ACCCAGAACGGTATCACCTGGTTCCAGCAGCGCGGTGTAGACCGCAAAGTTAGCCTGGGA GCCGGAGTGCGGCTGGACGTTAGCGTAGTCAGCGCCGAACAGTTCTTTCGCACGATCGAT CGCCAGTTGTTCAACGATATCAACATACTCGCAACCGCCGTAGTAGCGTTTGCCCGGATA ACCTTCAGCATATTTGTTGGTCAGCTGAGAACCCTGCGCCTGCATTACGCGCGGGCTGGT GTAGTTTTCGGAGGCGATCAGTTCGATGTGCTCTTCCTGACGTACTTTTTCCTGCTCCAT AGCCTGCCACAGTTCGGCATCATAATCGGCAATGTTCATTTCACGCTTTAACATCCGCAT PF00464 SHMT function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function glycine hydroxymethyltransferase activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process serine family amino acid metabolism process glycine metabolism process physiological process process L-serine metabolism BE0000331 Serine hydroxymethyltransferase, cytosolic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine hydroxymethyltransferase, cytosolic Amino acid transport and metabolism Interconversion of serine and glycine SHMT1 17p11.2 Cytoplasm None 7.77 53083.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10850 GenAtlas SHMT1 GeneCards SHMT1 GenBank Gene Database L11931 GenBank Protein Database 307422 UniProtKB P34896 UniProt Accession GLYC_HUMAN EC 2.1.2.1 Glycine hydroxymethyltransferase Serine methylase SHMT >Serine hydroxymethyltransferase, cytosolic MTMPVNGAHKDADLWSSHDKMLAQPLKDSDVEVYNIIKKESNRQRVGLELIASENFASRA VLEALGSCLNNKYSEGYPGQRYYGGTEFIDELETLCQKRALQAYKLDPQCWGVNVQPYSG SPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGY INYDQLEENARLFHPKLIIAGTSCYSRNLEYARLRKIADENGAYLMADMAHISGLVAAGV VPSPFEHCHVVTTTTHKTLRGCRAGMIFYRKGVKSVDPKTGKEILYNLESLINSAVFPGL QGGPHNHAIAGVAVALKQAMTLEFKVYQHQVVANCRALSEALTELGYKIVTGGSDNHLIL VDLRSKGTDGGRAEKVLEACSIACNKNTCPGDRSALRPSGLRLGTPALTSRGLLEKDFQK VAHFIHRGIELTLQIQSDTGVRATLKEFKERLAGDKYQAAVQALREEVESFASLFPLPGL PDF >1452 bp ATGACGATGCCAGTCAACGGGGCCCACAAGGATGCTGACCTGTGGTCCTCACATGACAAG ATGCTGGCACAACCCCTCAAAGACAGTGATGTTGAGGTTTACAACATCATTAAGAAGGAG AGTAACCGGCAGAGGGTTGGATTGGAGCTGATTGCCTCGGAGAATTTCGCCAGCCGAGCA GTTTTGGAGGCCCTAGGCTCTTGCTTAAATAACAAATACTCTGAGGGGTACCCGGGCCAG AGATACTATGGCGGGACTGAGTTTATTGATGAACTGGAGACCCTCTGTCAGAAGCGAGCC CTGCAGGCCTATAAGCTGGACCCACAGTGCTGGGGGGTCAACGTCCAGCCCTACTCAGGC TCCCCTGCAAACTTTGCTGTGTACACTGCCCTGGTGGAACCCCATGGGCGCATCATGGGC CTGGACCTTCCGGATGGGGGCCACCTGACCCATGGGTTCATGACAGACAAGAAGAAAATC TCTGCCACGTCCATCTTCTTTGAATCTATGCCCTACAAGGTGAACCCAGATACTGGCTAC ATCAACTATGACCAGCTGGAGGAGAACGCACGCCTCTTCCACCCGAAGCTGATCATCGCA GGAACCAGCTGCTACTCCCGAAACCTGGAATATGCCCGGCTACGGAAGATTGCAGATGAG AACGGGGCGTATCTCATGGCGGACATGGCTCACATCAGCGGGCTGGTGGCGGCTGGCGTG GTGCCCTCCCCATTTGAACACTGCCATGTGGTGACCACCACCACTCACAAGACCCTGCGA GGCTGCCGAGCTGGCATGATCTTCTACAGGAAAGGAGTGAAAAGTGTGGATCCCAAGACT GGCAAAGAGATTCTGTACAACCTGGAGTCTCTTATCAATTCTGCTGTGTTCCCTGGCCTG CAGGGAGGTCCCCACAACCACGCCATTGCTGGGGTTGCTGTGGCACTGAAGCAAGCTATG ACTCTGGAATTTAAAGTTTATCAACACCAGGTGGTGGCCAACTGCAGGGCTCTGTCTGAG GCCCTGACGGAGCTGGGCTACAAAATAGTCACAGGTGGTTCTGACAACCATTTGATCCTT GTGGATCTCCGTTCCAAAGGCACAGATGGTGGAAGGGCTGAGAAGGTGCTAGAAGCCTGT TCTATTGCCTGCAACAAGAACACCTGTCCAGGTGACAGAAGCGCTCTGCGGCCCAGTGGA CTGCGGCTGGGGACCCCAGCACTGACGTCCCGTGGACTTTTGGAAAAAGACTTCCAAAAA GTAGCCCACTTTATTCACAGAGGGATAGAGCTGACCCTGCAGATCCAGAGCGACACTGGT GTCAGAGCCACCCTGAAAGAGTTCAAGGAGAGACTGGCAGGGGATAAGTACCAGGCGGCC GTGCAGGCTCTCCGGGAGGAGGTTGAGAGCTTCGCCTCTCTCTTCCCTCTGCCTGGCCTG CCTGACTTCTAA PF00464 SHMT function glycine hydroxymethyltransferase activity function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process serine family amino acid metabolism process glycine metabolism process physiological process process L-serine metabolism BE0000404 Ornithine decarboxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ornithine decarboxylase Amino acid transport and metabolism ODC1 2p25 None 4.88 51149.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8109 GenAtlas ODC1 GeneCards ODC1 GenBank Gene Database M16650 GenBank Protein Database 29893806 UniProtKB P11926 UniProt Accession DCOR_HUMAN EC 4.1.1.17 ODC >Ornithine decarboxylase MNNFGNEEFDCHFLDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALP RVTPFYAVKCNDSKAIVKTLAATGTGFDCASKTEIQLVQSLGVPPERIIYANPCKQVSQI KYAANNGVQMMTFDSEVELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLRTSRLL LERAKELNIDVVGVSFHVGSGCTDPETFVQAISDARCVFDMGAEVGFSMYLLDIGGGFPG SEDVKLKFEEITGVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKIVLKEQ TGSDDEDESSEQTFMYYVNDGVYGSFNCILYDHAHVKPLLQKRPKPDEKYYSSSIWGPTC DGLDRIVERCDLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPTIYYVMSGPAWQLMQQF QNPDFPPEVEEQDASTLPVSCAWESGMKRHRAACASASINV >1386 bp ATGAACAACTTTGGTAATGAAGAGTTTGACTGCCACTTCCTCGATGAAGGTTTTACTGCC AAGGACATTCTGGACCAGAAAATTAATGAAGTTTCTTCTTCTGATGATAAGGATGCCTTC TATGTGGCAGACCTGGGAGACATTCTAAAGAAACATCTGAGGTGGTTAAAAGCTCTCCCT CGTGTCACCCCCTTTTATGCAGTCAAATGTAATGATAGCAAAGCCATCGTGAAGACCCTT GCTGCTACCGGGACAGGATTTGACTGTGCTAGCAAGACTGAAATACAGTTGGTGCAGAGT CTGGGGGTGCCTCCAGAGAGGATTATCTATGCAAATCCTTGTAAACAAGTATCTCAAATT AAGTATGCTGCTAATAATGGAGTCCAGATGATGACTTTTGATAGTGAAGTTGAGTTGATG AAAGTTGCCAGAGCACATCCCAAAGCAAAGTTGGTTTTGCGGATTGCCACTGATGATTCC AAAGCAGTCTGTCGTCTCAGTGTGAAATTCGGTGCCACGCTCAGAACCAGCAGGCTCCTT TTGGAACGGGCGAAAGAGCTAAATATCGATGTTGTTGGTGTCAGCTTCCATGTAGGAAGC GGCTGTACCGATCCTGAGACCTTCGTGCAGGCAATCTCTGATGCCCGCTGTGTTTTTGAC ATGGGGGCTGAGGTTGGTTTCAGCATGTATCTGCTTGATATTGGCGGTGGCTTTCCTGGA TCTGAGGATGTGAAACTTAAATTTGAAGAGATCACCGGCGTAATCAACCCAGCGTTGGAC AAATACTTTCCGTCAGACTCTGGAGTGAGAATCATAGCTGAGCCCGGCAGATACTATGTT GCATCAGCTTTCACGCTTGCAGTTAATATCATTGCCAAGAAAATTGTATTAAAGGAACAG ACGGGCTCTGATGACGAAGATGAGTCGAGTGAGCAGACCTTTATGTATTATGTGAATGAT GGCGTCTATGGATCATTTAATTGCATACTCTATGACCACGCACATGTAAAGCCCCTTCTG CAAAAGAGACCTAAACCAGATGAGAAGTATTATTCATCCAGCATATGGGGACCAACATGT GATGGCCTCGATCGGATTGTTGAGCGCTGTGACCTGCCTGAAATGCATGTGGGTGATTGG ATGCTCTTTGAAAACATGGGCGCTTACACTGTTGCTGCTGCCTCTACGTTCAATGGCTTC CAGAGGCCGACGATCTACTATGTGATGTCAGGGCCTGCGTGGCAACTCATGCAGCAATTC CAGAACCCCGACTTCCCACCCGAAGTAGAGGAACAGGATGCCAGCACCCTGCCTGTGTCT TGTGCCTGGGAGAGTGGGATGAAACGCCACAGAGCAGCCTGTGCTTCGGCTAGTATTAAT GTGTAG PF02784 Orn_Arg_deC_N PF00278 Orn_DAP_Arg_deC function catalytic activity process metabolism process cellular metabolism process amino acid and derivative metabolism process amino acid derivative metabolism process biogenic amine metabolism process polyamine metabolism process polyamine biosynthesis process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Polyols Enolates Polyamines Dialkylamines Carboxylic Acids pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound alanyl-pyridoxal-5'-phosphate LPG-PLP n-(5'-phosphopyridoxyl)-l-alanine PP3 Vitamin B6 complexed with alanine logP -1.7 ALOGPS logS -2.3 ALOGPS Water Solubility 1.48e+00 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propanoic acid ChemAxon Traditional IUPAC Name PDA ChemAxon Molecular Weight 320.2356 ChemAxon Monoisotopic Weight 320.07733742 ChemAxon SMILES C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C11H17N2O7P ChemAxon InChI InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1 ChemAxon InChIKey InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 71.99 ChemAxon Polarizability 28.92 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.03 ChemAxon pKa (strongest basic) 9.86 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446862 PubChem Substance 46508912 PDB PP3 BE0002823 L-cysteine/cystine lyase C-DES Synechocystis sp. (strain PCC 6714) unknown L-cysteine/cystine lyase C-DES Involved in transaminase activity c-des None 6.1 43155.0 Synechocystis sp. (strain PCC 6714) GenBank Gene Database AF061964 UniProtKB Q9ZHG9 UniProt Accession Q9ZHG9_SYNY4 >L-cysteine/cystine lyase C-DES MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHI QQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAI VQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIM AVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDC LGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEE RYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLR TIADPDCIRACCHYITDEEEINHLLARLADFGP >1182 bp ATGGCTGACCCTGTGAACCTAATACCCGATCGCCACCAATTTCCTGGCCTAGCCAATAAG ACCTATTTTAATTTTGGCGGCCAGGGTATTTTGCCCACCGTTGCCCTGGAAGCTATTACG GCTATGTATGGCTATCTACAGGAAAATGGCCCTTTTTCCATTGCCGCTAATCAACATATT CAGCAGTTAATTGCCCAACTACGGCAGGCTTTGGCGGAAACTTTTAACGTTGATCCCAAC ACAATTACAATCACCGATAACGTCACCACCGGCTGTGACATTGTGCTTTGGGGTTTGGAT TGGCACCAGGGCGATGAAATTTTGCTCACCGACTGCGAACATCCCGGCATCATTGCCATT GTCCAGGCGATCGCCGCCCGGTTTGGCATTACCTACCGTTTTTTCCCGGTGGCGGCCACG TTAAACCAGGGAGATGCGGCCGCAGTGTTGGCTAATCATCTGGGGCCAAAAACCCGCTTG GTTATTCTCAGTCATTTACTCTGGAACACTGGCCAAGTATTGCCCCTAGCAGAAATTATG GCCGTTTGTCGCCGTCACCAAGGAAATTATCCAGTGCGGGTTTTAGTGGATGGGGCCCAA TCTGCCGGTTCCTTACCCCTAGATTTTTCCCGGTTAGAAGTGGATTATTATGCTTTCACC GGCCATAAATGGTTTGCTGGCCCCGCTGGGGTGGGGGGATTGTATATCCATGGCGATTGC CTGGGGGAAATTAATCCGACCTATGTGGGTTGGCGCAGTATCACCTATGGCGCTAAAGGG GAACCCACCGGCTGGGCTGAAGGGGGCAAACGGTTTGAAGTGGCCACCTCCGCCTATCCC CAATATGCCGGTCTGTTGGCCGCTCTCCAGTTGCACCAACGGCAAGGCACCGCTGAGGAA CGTTACCAAGCCATTTGTCAACGTAGTGAATTCCTGTGGCGGGGCTTGAACCAGTTACCC CATGTCCATTGTTTAGCTACATCGGCTCCCCAAGCAGGTTTGGTCTCCTTCACCGTGGAT TCTCCCTTGGGCCACCGGGCGATCGTGCAGAAACTGGAGGAGCAACGCATCTATCTCCGT ACCATCGCTGACCCTGACTGTATCCGGGCCTGTTGCCATTACATAACCGATGAGGAGGAA ATTAATCATTTATTGGCTAGACTAGCTGACTTTGGCCCCTAA PF00266 Aminotran_5 function catalytic activity function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity process physiological process process metabolism BE0001344 Alanine racemase Geobacillus stearothermophilus unknown Alanine racemase Cell wall/membrane/envelope biogenesis Provides the D-alanine required for cell wall biosynthesis alr None 7.11 43594.0 Geobacillus stearothermophilus GenBank Gene Database M19142 GenBank Protein Database 142467 UniProtKB P10724 UniProt Accession ALR_GEOSE EC 5.1.1.1 >Alanine racemase MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI SYRVPRIFFRHKRIMEVRNAIGRGESSA >1161 bp ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC CGCGGGGAAAGCAGTGCATAA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity function catalytic activity process amino acid metabolism process amino acid and derivative metabolism process physiological process process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Halopyrimidines Hydropyrimidines Aryl Bromides Polyamines Enolates Carboxylic Acids Organobromides Monoalkylamines pyrimidone halopyrimidine aryl halide hydropyrimidine aryl bromide pyrimidine enolate carboxylic acid polyamine organohalogen organobromide primary aliphatic amine primary amine amine organonitrogen compound logP -0.8 ALOGPS logS -1.9 ALOGPS Water Solubility 3.41e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2S)-2-amino-3-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid ChemAxon Traditional IUPAC Name bromo-willardiine ChemAxon Molecular Weight 278.06 ChemAxon Monoisotopic Weight 276.969818406 ChemAxon SMILES N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C7H8BrN3O4 ChemAxon InChI InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 ChemAxon InChIKey InChIKey=AEKIJKSVXKWGRJ-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 52.26 ChemAxon Polarizability 21 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.01 ChemAxon pKa (strongest basic) 8.64 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 167842 PubChem Substance 46506954 PDB BWD BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Halopyrimidines Hydropyrimidines Aryl Fluorides Polyamines Enolates Carboxylic Acids Organofluorides Monoalkylamines pyrimidone halopyrimidine aryl halide hydropyrimidine aryl fluoride pyrimidine enolate carboxylic acid polyamine organohalogen organofluoride primary aliphatic amine primary amine amine organonitrogen compound logP -1.7 ALOGPS logS -1.8 ALOGPS Water Solubility 3.83e+00 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name (2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid ChemAxon Traditional IUPAC Name fluoro-willardiine ChemAxon Molecular Weight 217.1545 ChemAxon Monoisotopic Weight 217.049883964 ChemAxon SMILES N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C7H8FN3O4 ChemAxon InChI InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 ChemAxon InChIKey InChIKey=DBWPFHJYSTVBCZ-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 44.85 ChemAxon Polarizability 17.72 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.72 ChemAxon pKa (strongest basic) 8.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 126569 PubChem Substance 46506706 PDB FWD BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component membrane component cell function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity process ion transport process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Halopyrimidines Hydropyrimidines Aryl Iodides Polyamines Enolates Carboxylic Acids Organoiodides Monoalkylamines pyrimidone halopyrimidine aryl iodide hydropyrimidine aryl halide pyrimidine enolate carboxylic acid polyamine organohalogen organoiodide primary aliphatic amine primary amine amine organonitrogen compound logP -1.2 ALOGPS logS -1.7 ALOGPS Water Solubility 6.50e+00 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid ChemAxon Traditional IUPAC Name iodo-willardiine ChemAxon Molecular Weight 325.0606 ChemAxon Monoisotopic Weight 324.955949179 ChemAxon SMILES N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C7H8IN3O4 ChemAxon InChI InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 ChemAxon InChIKey InChIKey=AXXYLTBQIQBTES-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 57.99 ChemAxon Polarizability 23.05 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 0.99 ChemAxon pKa (strongest basic) 8.64 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447196 PubChem Substance 46506600 PDB IWD BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component membrane component cell function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity process ion transport process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Hydropyrimidines Enolates Polyamines Carboxylic Acids Monoalkylamines pyrimidone hydropyrimidine pyrimidine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS -0.96 ALOGPS Water Solubility 2.17e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2S)-2-amino-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid ChemAxon Traditional IUPAC Name willardiine ChemAxon Molecular Weight 199.1641 ChemAxon Monoisotopic Weight 199.059305791 ChemAxon SMILES N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C7H9N3O4 ChemAxon InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 ChemAxon InChIKey InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 44.65 ChemAxon Polarizability 17.62 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.78 ChemAxon pKa (strongest basic) 8.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 15851 PubChem Compound 440053 PubChem Substance 46504988 BindingDB 17661 PDB HWD BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Polyamines Enolates Carboxylic Acids Monoalkylamines pyrimidone pyrimidine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.5 ALOGPS logS -0.97 ALOGPS Water Solubility 2.54e+01 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-{2,4-dioxo-3H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid ChemAxon Molecular Weight 239.2279 ChemAxon Monoisotopic Weight 239.090605919 ChemAxon SMILES N[C@@H](CN1C2=C(CCC2)C(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C10H13N3O4 ChemAxon InChI InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1 ChemAxon InChIKey InChIKey=VSGUEKZRMJVQOH-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 57.54 ChemAxon Polarizability 22.74 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.92 ChemAxon pKa (strongest basic) 8.47 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 657004 PubChem Substance 46506060 PDB CPW BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component membrane component cell function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity process ion transport process physiological process process cellular physiological process process transport "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Dicarboxylic Acids and Derivatives Enolates Polyamines Carboxylic Acids Dialkylamines Alcohols and Polyols pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative dicarboxylic acid derivative pyrrolidine secondary amine polyamine secondary aliphatic amine enolate carboxylic acid amine alcohol organonitrogen compound logP -2.6 ALOGPS logS -0.6 ALOGPS Water Solubility 4.39e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 173.1665 ChemAxon Monoisotopic Weight 173.068807845 ChemAxon SMILES OC(=O)C[C@H]1CC[C@H](N1)C(O)=O ChemAxon Molecular Formula C7H11NO4 ChemAxon InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1 ChemAxon InChIKey InChIKey=LIZWYFXJOOUDNV-UHNVWZDZSA-N ChemAxon Polar Surface Area (PSA) 86.63 ChemAxon Refractivity 38.52 ChemAxon Polarizability 16.17 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.51 ChemAxon pKa (strongest basic) 11.33 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 45757 PubChem Compound 25201381 PubChem Substance 46507557 PDB SSC BE0002807 Carbapenam-3-carboxylate synthase Erwinia carotovora unknown Carbapenam-3-carboxylate synthase Involved in asparagine synthase (glutamine-hydrolyzing) activity carA None 5.21 55999.0 Erwinia carotovora GenBank Gene Database U17224 UniProtKB Q9XB61 UniProt Accession CARA_ERWCA >CarA MSNSFCVVYKGSDTDINNIQRDFDGKGEALSNGYLFIEQNGHYQKCEMERGTAYLIGSLY NRTFLIGLAGVWEGEAYLANDAELLALLFTRLGANALALAEGDFCFFIDEPNGELTVITE SRGFSPVHVVQGKKAWMTNSLKLVTAAEGEGALWFEEEALVCQSLMRADTYTPVKNAQRL KPGAVHVLTHDSEGYSFVESRTLTTPASNQLLALPREPLLALIDRYLNAPLEDLAPRFDT VGIPLSGGLDSSLVTALASRHFKKLNTYSIGTELSNEFEFSQQVADALGTHHQMKILSET EVINGIIESIYYNEIFDGLSAEIQSGLFNVYRQAQGQVSCMLTGYGSDLLFGGILKPGAQ YDNPNQLLAEQVYRTRWTGEFATHGASCYGIDIRHPFWSHSLISLCHALHPDYKIFDNEV KNILREYADSLQLLPKDIVWRKKIGIHEGSSVNQAFANVLGSTVDNYQTKSRFTYRVYQA FLRGRLSITDVTPSQLKDLIKKD >1512 bp GTGAGCAATAGTTTTTGCGTTGTTTATAAAGGTTCTGATACCGATATAAATAATATCCAA CGCGACTTCGACGGAAAGGGCGAAGCATTATCTAATGGCTATCTTTTTATCGAACAGAAT GGCCATTATCAGAAGTGTGAGATGGAAAGAGGAACGGCCTACCTGATAGGCTCGCTGTAC AATCGGACGTTTCTGATCGGATTGGCCGGTGTGTGGGAAGGCGAGGCTTATCTGGCAAAT GATGCCGAGCTGTTAGCGTTGCTGTTCACGCGTTTGGGAGCGAATGCACTGGCGCTGGCT GAAGGTGACTTCTGCTTTTTCATTGATGAACCAAACGGCGAATTGACGGTGATTACCGAG TCGCGTGGTTTCTCGCCGGTTCATGTCGTACAGGGCAAAAAAGCCTGGATGACCAATAGC CTTAAACTGGTTACTGCGGCAGAAGGTGAAGGCGCGCTGTGGTTTGAAGAAGAGGCGTTG GTGTGCCAGTCGCTGATGCGAGCGGATACCTATACGCCGGTGAAAAATGCGCAGCGTCTT AAGCCGGGAGCGGTGCATGTTCTTACGCACGATAGCGAAGGTTATTCTTTCGTTGAAAGC CGCACGCTGACCACACCAGCCAGCAACCAATTGTTAGCGCTCCCGCGTGAACCGCTGCTG GCATTGATTGATCGCTACCTTAATGCTCCGCTTGAGGATTTAGCGCCGCGCTTTGATACC GTAGGAATTCCCTTGTCAGGCGGTCTGGATTCCAGCCTGGTAACGGCGCTCGCCAGTCGT CATTTCAAAAAATTGAATACGTATTCGATTGGTACGGAACTCAGCAATGAGTTTGAGTTT TCTCAACAGGTTGCTGATGCACTCGGTACACATCATCAGATGAAAATTCTGTCCGAAACT GAAGTGATCAACGGCATCATCGAATCCATCTATTACAACGAAATATTTGACGGCTTATCC GCTGAAATCCAATCCGGGTTGTTCAATGTCTATCGTCAGGCTCAGGGGCAGGTGTCTTGC ATGCTCACCGGATATGGTTCCGACCTGCTCTTTGGCGGCATACTGAAACCAGGAGCGCAG TATGACAATCCGAATCAGCTGCTTGCCGAGCAAGTGTACCGGACGCGTTGGACAGGGGAG TTTGCTACCCACGGTGCTTCCTGTTACGGCATTGATATTCGCCACCCCTTCTGGAGCCAT TCCCTAATCTCTCTATGTCATGCGCTACATCCTGATTACAAAATTTTCGACAACGAAGTC AAAAACATCCTGCGTGAATACGCCGATTCGCTGCAATTGCTGCCGAAAGACATTGTCTGG CGCAAGAAAATCGGCATTCACGAAGGTTCCTCCGTCAATCAGGCCTTTGCGAATGTTCTC GGGTCAACGGTTGATAACTACCAGACCAAAAGTCGCTTTACCTACCGTGTTTATCAAGCC TTCCTTCGTGGCCGTCTCTCCATTACAGATGTGACGCCCTCTCAGCTTAAAGATCTGATT AAAAAGGATTAA PF00733 Asn_synthase function ligase activity function ligase activity, forming carbon-nitrogen bonds function asparagine synthase (glutamine-hydrolyzing) activity function carbon-nitrogen ligase activity, with glutamine as amido-N-donor function catalytic activity process amino acid and derivative metabolism process aspartate family amino acid metabolism process physiological process process asparagine metabolism process asparagine biosynthesis process metabolism process cellular metabolism process amino acid metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Enolates Aminals Polyamines Carboxylic Acids Dialkylamines Monoalkylamines pyrrolidine carboxylic acid or derivative pyrrolidine carboxylic acid pyrrolidine secondary amine carboxylic acid polyamine secondary aliphatic amine enolate aminal amine primary amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS 0.13 ALOGPS Water Solubility 1.93e+02 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S,3S,5S)-5-amino-3-methylpyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,3S,5S)-5-amino-3-methylpyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 144.1717 ChemAxon Monoisotopic Weight 144.089877638 ChemAxon SMILES C[C@H]1C[C@@H](N)N[C@@H]1C(O)=O ChemAxon Molecular Formula C6H12N2O2 ChemAxon InChI InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1 ChemAxon InChIKey InChIKey=ZELPFFKOULVLMW-YUPRTTJUSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 35.33 ChemAxon Polarizability 14.74 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.13 ChemAxon pKa (strongest basic) 8.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936596 PubChem Substance 46506103 PDB X7O "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Enolates Polyamines Dialkylamines Carboxylic Acids pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative pyrrolidine secondary amine polyamine secondary aliphatic amine enolate carboxylic acid amine organonitrogen compound logP -2.5 ALOGPS logS -0.01 ALOGPS Water Solubility 1.70e+02 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 174.1977 ChemAxon Monoisotopic Weight 174.100442324 ChemAxon SMILES C[C@H]1C[C@H](N[C@@H]1C(O)=O)N(C)O ChemAxon Molecular Formula C7H14N2O3 ChemAxon InChI InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5+,6-/m0/s1 ChemAxon InChIKey InChIKey=PGYJBAGGGAUHGV-JKUQZMGJSA-N ChemAxon Polar Surface Area (PSA) 72.8 ChemAxon Refractivity 41.87 ChemAxon Polarizability 17.67 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.11 ChemAxon pKa (strongest basic) 7.43 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936240 PubChem Substance 46508964 PDB BG4 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Enolates Polyamines Dialkylamines Carboxylic Acids pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative pyrrolidine secondary amine polyamine secondary aliphatic amine enolate carboxylic acid amine organonitrogen compound logP -3.1 ALOGPS logS -0.72 ALOGPS Water Solubility 3.04e+01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 160.1711 ChemAxon Monoisotopic Weight 160.08479226 ChemAxon SMILES C[C@H]1C[C@@H](NO)N[C@@H]1C(O)=O ChemAxon Molecular Formula C6H12N2O3 ChemAxon InChI InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4+,5-/m0/s1 ChemAxon InChIKey InChIKey=PEFGUPQPFCDBPY-LMVFSUKVSA-N ChemAxon Polar Surface Area (PSA) 81.59 ChemAxon Refractivity 47.59 ChemAxon Polarizability 15.82 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.1 ChemAxon pKa (strongest basic) 7.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936339 PubChem Substance 46504989 ChemSpider 20118995 PDB BG5 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Polyamines Enolates Carboxylic Acids pyrrolidine carboxylic acid or derivative pyrrolidine carboxylic acid pyrrolidine carboxylic acid enolate polyamine amine organonitrogen compound logP -1.5 ALOGPS logS -2.2 ALOGPS Water Solubility 1.06e+00 g/l ALOGPS logP -3.9 ChemAxon IUPAC Name (2R)-2-carboxy-1,1-dimethylpyrrolidin-1-ium ChemAxon Traditional IUPAC Name proline betaine ChemAxon Molecular Weight 144.1916 ChemAxon Monoisotopic Weight 144.102453697 ChemAxon SMILES C[N+]1(C)CCC[C@@H]1C(O)=O ChemAxon Molecular Formula C7H14NO2 ChemAxon InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m1/s1 ChemAxon InChIKey InChIKey=CMUNUTVVOOHQPW-ZCFIWIBFSA-O ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 49.27 ChemAxon Polarizability 15.41 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 2.26 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 35280 PubChem Compound 7016563 PubChem Substance 46504751 PDB PBE BE0002045 Glycine betaine-binding periplasmic protein Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glycine betaine-binding periplasmic protein Amino acid transport and metabolism Member of a multicomponent binding-protein-dependent transport system (the proU transporter) which serves as the glycine betaine/L-proline transporter proX Periplasm None 6.31 36023.0 Escherichia coli (strain K12) GenBank Gene Database M24856 GenBank Protein Database 147373 UniProtKB P0AFM2 UniProt Accession PROX_ECOLI >Glycine betaine-binding periplasmic protein precursor MRHSVLFATAFATLISTQTFAADLPGKGITVNPVQSTITEETFQTLLVSRALEKLGYTVN KPSEVDYNVGYTSLASGDATFTAVNWTPLHDNMYEAAGGDKKFYREGVFVNGAAQGYLID KKTADQYKITNIAQLKDPKIAKLFDTNGDGKADLTGCNPGWGCEGAINHQLAAYELTNTV THNQGNYAAMMADTISRYKEGKPVFYYTWTPYWVSNELKPGKDVVWLQVPFSALPGDKNA DTKLPNGANYGFPVSTMHIVANKAWAEKNPAAAKLFAIMQLPVADINAQNAIMHDGKASE GDIQGHVDGWIKAHQQQFDGWVNEALAAQK >993 bp ATGCGACATAGCGTACTTTTTGCGACAGCGTTTGCCACGCTTATCTCTACACAAACTTTT GCTGCCGATCTGCCGGGCAAAGGCATTACTGTTAATCCAGTTCAGAGCACCATCACTGAA GAAACCTTCCAGACGCTGCTGGTCAGTCGTGCGCTGGAGAAATTAGGTTATACCGTCAAC AAACCCAGCGAAGTAGATTACAACGTTGGCTACACCTCGCTTGCTTCCGGCGATGCAACC TTCACCGCCGTGAACTGGACGCCACTGCATGACAACATGTACGAAGCTGCCGGTGGCGAT AAGAAATTTTATCGTGAAGGGGTATTTGTTAACGGCGCGGCACAGGGTTACCTGATCGAT AAGAAAACCGCCGACCAGTACAAAATCACCAACATCGCACAACTGAAAGATCCGAAGATC GCCAAACTGTTCGATACCAACGGCGACGGAAAAGCGGATTTAACCGGTTGTAACCCTGGC TGGGGCTGCGAAGGTGCGATCAACCACCAGCTTGCCGCGTATGAACTGACCAACACCGTG ACGCATAATCAGGGGAACTACGCAGCGATGATGGCCGACACCATCAGTCGCTACAAAGAG GGCAAACCGGTGTTTTATTACACCTGGACGCCGTACTGGGTGAGTAACGAACTGAAGCCG GGCAAAGATGTCGTCTGGTTGCAGGTGCCGTTCTCCGCACTGCCGGGCGATAAAAACGCC GATACCAAACTGCCGAATGGTGCGAATTATGGCTTCCCGGTCAGCACCATGCATATCGTT GCCAACAAAGCCTGGGCCGAGAAAAACCCGGCAGCAGCGAAACTGTTTGCCATTATGCAG TTGCCAGTGGCAGATATTAACGCCCAGAACGCCATTATGCATGACGGCAAAGCCTCAGAA GGCGATATTCAGGGACACGTTGATGGTTGGATCAAAGCCCACCAGCAGCAGTTCGATGGC TGGGTGAATGAGGCGCTGGCAGCGCAGAAGTAA PF04069 OpuAC function transporter activity function binding process cellular physiological process process transport process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Sulfonic Acids Sulfonyls Organic Sulfites Polyamines Enolates Dialkylamines Carboxylic Acids pyrrolidine carboxylic acid or derivative pyrrolidine carboxylic acid sulfonic acid derivative organic sulfite pyrrolidine sulfonyl sulfonic acid carboxylic acid secondary aliphatic amine secondary amine enolate polyamine amine organonitrogen compound logP -1.9 ALOGPS logS -0.83 ALOGPS Water Solubility 3.11e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 209.22 ChemAxon Monoisotopic Weight 209.035793157 ChemAxon SMILES C[C@H]1C[C@H](N[C@@H]1C(O)=O)S(O)(=O)=O ChemAxon Molecular Formula C6H11NO5S ChemAxon InChI InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1 ChemAxon InChIKey InChIKey=PZCKFQRRNSACOM-LMVFSUKVSA-N ChemAxon Polar Surface Area (PSA) 103.7 ChemAxon Refractivity 42.41 ChemAxon Polarizability 18.65 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -3.9 ChemAxon pKa (strongest basic) 5.91 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936332 PubChem Substance 46508949 ChemSpider 20118993 PDB BG3 "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolines Enolates Polyamines Enamines Carboxylic Acids pyrroline carboxylic acid enolate polyamine enamine organonitrogen compound logP -0.09 ALOGPS logS 0.02 ALOGPS Water Solubility 1.32e+02 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid ChemAxon Molecular Weight 127.1412 ChemAxon Monoisotopic Weight 127.063328537 ChemAxon SMILES C[C@H]1C=CN[C@@H]1C(O)=O ChemAxon Molecular Formula C6H9NO2 ChemAxon InChI InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=ZVJPMCWYCLEWPG-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 32.63 ChemAxon Polarizability 12.64 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.8 ChemAxon pKa (strongest basic) 10.33 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936830 PubChem Substance 46504799 ChemSpider 2712557 PDB BGX "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolines Polyamines Enolates Carboxylic Acid Salts pyrroline carboxylic acid salt enolate polyamine organonitrogen compound logP 0.38 ALOGPS logS -0.85 ALOGPS Water Solubility 2.36e+01 g/l ALOGPS logP 0.53 ChemAxon IUPAC Name 3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate ChemAxon Traditional IUPAC Name 4,5-dihydro-3H-pyrrol-1-ium-2-carboxylate ChemAxon Molecular Weight 113.1146 ChemAxon Monoisotopic Weight 113.047678473 ChemAxon SMILES [O-]C(=O)C1=[NH+]CCC1 ChemAxon Molecular Formula C5H7NO2 ChemAxon InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) ChemAxon InChIKey InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 54.1 ChemAxon Refractivity 49.89 ChemAxon Polarizability 10.81 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.93 ChemAxon pKa (strongest basic) 1.72 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 440046 PubChem Substance 46504530 ChemSpider 389057 PDB 2PC BE0004141 D-amino-acid oxidase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-amino-acid oxidase Amino acid transport and metabolism Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D- amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids DAO 12q24 Peroxisome None 6.84 39473.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2671 GeneCards DAO GenBank Gene Database X13227 GenBank Protein Database 30446 UniProtKB P14920 UniProt Accession OXDA_HUMAN DAAO DAMOX DAO >D-amino-acid oxidase MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPN NPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPR ELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVN CTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGG IFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGP SNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL >1044 bp ATGCGTGTGGTGGTGATTGGAGCAGGAGTCATCGGGCTGTCCACCGCCCTCTGCATCCAT GAGCGCTACCACTCAGTCCTGCAGCCACTGCACATAAAGGTCTACGCGGACCGCTTCACC CCACTCACCACCACCGACGTGGCTGCCGGCCTCTGGCAGCCCTACCTTTCTGACCCCAAC AACCCACAGGAGGCGGACTGGAGCCAACAGACCTTTGACTATCTCCTGAGCCATGTCCAT TCTCCCAACGCTGAAAACCTGGGCCTGTTCCTAATCTCGGGCTACAACCTCTTCCATGAA GCCATTCCGGACCCTTCCTGGAAGGACACAGTTCTGGGATTTCGGAAGCTGACCCCCAGA GAGCTGGATATGTTCCCAGATTACGGCTATGGCTGGTTCCACACAAGCCTAATTCTGGAG GGAAAGAACTATCTACAGTGGCTGACTGAAAGGTTAACTGAGAGGGGAGTGAAGTTCTTC CAGCGGAAAGTGGAGTCTTTTGAGGAGGTGGCAAGAGAAGGCGCAGACGTGATTGTCAAC TGCACTGGGGTATGGGCTGGGGCGCTACAACGAGACCCCCTGCTGCAGCCAGGCCGGGGG CAGATCATGAAGGTGGACGCCCCTTGGATGAAGCACTTCATTCTCACCCATGACCCAGAG AGAGGCATCTACAATTCCCCGTACATCATCCCAGGGACCCAGACAGTTACTCTTGGAGGC ATCTTCCAGTTGGGAAACTGGAGTGAACTAAACAATATCCAGGACCACAACACCATTTGG GAAGGCTGCTGCAGACTGGAGCCCACACTGAAGAATGCAAGAATTATTGGTGAAGCAACT GGCTTCCGGCCAGTACGCCCCCAGATTCGGCTAGAAAGAGAACAGCTTCGCACTGGACCT TCAAACACAGAGGTCATCCACAACTATGGCCATGGAGGCTACGGGCTCACCATCCACTGG GGATGTGCCCTGGAGGCAGCCAAGCTCTTTGGGAGAATCCTGGAAGAAAAGAAATTGTCC AGAATGCCACCATCCCACCTCTGA PF01266 DAO function oxidoreductase activity, acting on the CH-NH2 group of donors function oxidoreductase activity, acting on the CH-NH2 group of donors, oxygen as acceptor function D-amino-acid oxidase activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolopyridines Amino Fatty Acids Heterocyclic Fatty Acids Branched Fatty Acids Unsaturated Fatty Acids Pyridines and Derivatives Substituted Pyrroles Enones Primary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Enamines Aldehydes pyridine substituted pyrrole pyrrole enone carboxamide group primary carboxylic acid amide enamine enolate polyamine carboxylic acid organonitrogen compound amine aldehyde logP 0.47 ALOGPS logS -4.6 ALOGPS Water Solubility 9.06e-03 g/l ALOGPS logP -0.51 ChemAxon IUPAC Name (2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl ChemAxon Traditional IUPAC Name (2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl ChemAxon Molecular Weight 376.364 ChemAxon Monoisotopic Weight 376.060330885 ChemAxon SMILES NC(=O)\C=C\C(\C[S](=O)=O)=C(\NC1=C(C=O)C=C2C=CC=CN12)C(O)=O ChemAxon Molecular Formula C16H14N3O6S ChemAxon InChI InChI=1S/C16H14N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10- ChemAxon InChIKey InChIKey=ZEZKZXSNVZLMTH-IBXIYJDRSA-N ChemAxon Polar Surface Area (PSA) 148.04 ChemAxon Refractivity 96.93 ChemAxon Polarizability 34.94 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.74 ChemAxon pKa (strongest basic) 1.52 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936515 PubChem Substance 46505117 PDB DVR BE0001430 Beta-lactamase Enterobacter cloacae # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfenic Acids Polyamines Enolates Carboxylic Acids Monoalkylamines sulfenic acid polyamine enolate carboxylic acid sulfenic acid derivative amine primary amine primary aliphatic amine organonitrogen compound logP -3.1 ALOGPS logS 0.4 ALOGPS Water Solubility 3.42e+02 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2R)-2-amino-3-(hydroxysulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-hydroxycysteine ChemAxon Molecular Weight 137.158 ChemAxon Monoisotopic Weight 137.014663785 ChemAxon SMILES N[C@@H](CSO)C(O)=O ChemAxon Molecular Formula C3H7NO3S ChemAxon InChI InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 ChemAxon InChIKey InChIKey=FXIRVRPOOYSARH-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 30 ChemAxon Polarizability 12.41 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 8.69 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 165339 PubChem Substance 46507482 ChemSpider 2761695 PDB CSO BE0003455 Complement C3 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Complement C3 Derived from proteolytic degradation of complement C3, C3a anaphylatoxin is a mediator of local inflammatory process. It induces the contraction of smooth muscle, increases vascular permeability and causes histamine release from mast cells and basophilic leukocytes C3 Secreted None 6.34 187150.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1318 GenAtlas C3 GenBank Gene Database AY513239 UniProtKB P01024 UniProt Accession CO3_HUMAN Complement C3 precursor >Complement C3 MGPTSGPSLLLLLLTHLPLALGSPMYSIITPNILRLESEETMVLEAHDAQGDVPVTVTVH DFPGKKLVLSSEKTVLTPATNHMGNVTFTIPANREFKSEKGRNKFVTVQATFGTQVVEKV VLVSLQSGYLFIQTDKTIYTPGSTVLYRIFTVNHKLLPVGRTVMVNIENPEGIPVKQDSL SSQNQLGVLPLSWDIPELVNMGQWKIRAYYENSPQQVFSTEFEVKEYVLPSFEVIVEPTE KFYYIYNEKGLEVTITARFLYGKKVEGTAFVIFGIQDGEQRISLPESLKRIPIEDGSGEV VLSRKVLLDGVQNPRAEDLVGKSLYVSATVILHSGSDMVQAERSGIPIVTSPYQIHFTKT PKYFKPGMPFDLMVFVTNPDGSPAYRVPVAVQGEDTVQSLTQGDGVAKLSINTHPSQKPL SITVRTKKQELSEAEQATRTMQALPYSTVGNSNNYLHLSVLRTELRPGETLNVNFLLRMD RAHEAKIRYYTYLIMNKGRLLKAGRQVREPGQDLVVLPLSITTDFIPSFRLVAYYTLIGA SGQREVVADSVWVDVKDSCVGSLVVKSGQSEDRQPVPGQQMTLKIEGDHGARVVLVAVDK GVFVLNKKNKLTQSKIWDVVEKADIGCTPGSGKDYAGVFSDAGLTFTSSSGQQTAQRAEL QCPQPAARRRRSVQLTEKRMDKVGKYPKELRKCCEDGMRENPMRFSCQRRTRFISLGEAC KKVFLDCCNYITELRRQHARASHLGLARSNLDEDIIAEENIVSRSEFPESWLWNVEDLKE PPKNGISTKLMNIFLKDSITTWEILAVSMSDKKGICVADPFEVTVMQDFFIDLRLPYSVV RNEQVEIRAVLYNYRQNQELKVRVELLHNPAFCSLATTKRRHQQTVTIPPKSSLSVPYVI VPLKTGLQEVEVKAAVYHHFISDGVRKSLKVVPEGIRMNKTVAVRTLDPERLGREGVQKE DIPPADLSDQVPDTESETRILLQGTPVAQMTEDAVDAERLKHLIVTPSGCGEQNMIGMTP TVIAVHYLDETEQWEKFGLEKRQGALELIKKGYTQQLAFRQPSSAFAAFVKRAPSTWLTA YVVKVFSLAVNLIAIDSQVLCGAVKWLILEKQKPDGVFQEDAPVIHQEMIGGLRNNNEKD MALTAFVLISLQEAKDICEEQVNSLPGSITKAGDFLEANYMNLQRSYTVAIAGYALAQMG RLKGPLLNKFLTTAKDKNRWEDPGKQLYNVEATSYALLALLQLKDFDFVPPVVRWLNEQR YYGGGYGSTQATFMVFQALAQYQKDAPDHQELNLDVSLQLPSRSSKITHRIHWESASLLR SEETKENEGFTVTAEGKGQGTLSVVTMYHAKAKDQLTCNKFDLKVTIKPAPETEKRPQDA KNTMILEICTRYRGDQDATMSILDISMMTGFAPDTDDLKQLANGVDRYISKYELDKAFSD RNTLIIYLDKVSHSEDDCLAFKVHQYFNVELIQPGAVKVYAYYNLEESCTRFYHPEKEDG KLNKLCRDELCRCAEENCFIQKSDDKVTLEERLDKACEPGVDYVYKTRLVKVQLSNDFDE YIMAIEQTIKSGSDEVQVGQQRTFISPIKCREALKLEEKKHYLMWGLSSDFWGEKPNLSY IIGKDTWVEHWPEEDECQDEENQKQCQDLGAFTESMVVFGCPN PF00207 A2M PF07678 A2M_comp PF01835 A2M_N PF07703 A2M_N_2 PF07677 A2M_recep PF01821 ANATO PF01759 NTR component extracellular region function enzyme regulator activity function enzyme inhibitor activity function protease inhibitor activity function endopeptidase inhibitor activity process humoral immune response process complement activation process inflammatory response process response to stimulus process response to biotic stimulus process defense response process immune response BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0000814 Glutathione S-transferase P Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutathione S-transferase P Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTP1 11q13 None 5.3 23225.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4638 GenAtlas GSTP1 GeneCards GSTP1 GenBank Gene Database M24485 GenBank Protein Database 31946 UniProtKB P09211 UniProt Accession GSTP1_HUMAN EC 2.5.1.18 GST class-pi GSTP1-1 >Glutathione S-transferase P PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDL TLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVK ALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYV GRLSARPKLKAFLASPEYVNLPINGNGKQ >633 bp ATGCCGCCCTACACCGTGGTCTATTTCCCAGTTCGAGGCCGCTGCGCGGCCCTGCGCATG CTGCTGGCAGATCAGGGCCAGAGCTGGAAGGAGGAGGTGGTGACCGTGGAGACGTGGCAG GAGGGCTCACTCAAAGCCTCCTGCCTATACGGGCAGCTCCCCAAGTTCCAGGACGGAGAC CTCACCCTGTACCAGTCCAATACCATCCTGCGTCACCTGGGCCGCACCCTTGGGCTCTAT GGGAAGGACCAGCAGGAGGCAGCCCTGGTGGACATGGTGAATGACGGCGTGGAGGACCTC CGCTGCAAATACATCTCCCTCATCTACACCAACTATGAGGCGGGCAAGGATGACTATGTG AAGGCACTGCCCGGGCAACTGAAGCCTTTTGAGACCCTGCTGTCCCAGAACCAGGGAGGC AAGACCTTCATTGTGGGAGACCAGATCTCCTTCGCTGACTACAACCTGCTGGACTTGCTG CTGATCCATGAGGTCCTAGCCCCTGGCTGCCTGGATGCGTTCCCCCTGCTCTCAGCATAT GTGGGGCGCCTCAGCGCCCGGCCCAAGCTCAAGGCCTTCCTGGCCTCCCCTGAGTACGTG AACCTCCCCATCAATGGCAACGGGAAACAGTGA PF00043 GST_C PF02798 GST_N function glutathione transferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups process physiological process process metabolism BE0001317 Acetyl-CoA acetyltransferase, cytosolic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Acetyl-CoA acetyltransferase, cytosolic Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA ACAT2 6q25.3-q26 Cytoplasm None 6.92 41351.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:94 GenAtlas ACAT2 GeneCards ACAT2 GenBank Gene Database S70154 GenBank Protein Database 546901 UniProtKB Q9BWD1 UniProt Accession THIC_HUMAN Acetyl CoA transferase-like protein Cytosolic acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase, cytosolic MNAGSDPVVIVSAARTIIGSFNGALAAVPVQDLGSTVIKEVLKRATVAPEDVSEVIFGHV LAAGCGQNPVRQASVGAGIPYSVPAWSCQMICGSGLKAVCLAVQSIGIGDSSIVVAGGME NMSKAPHLAYLRTGVKIGEMPLTDSILCDGLTDAFHNCHMGITAENVAKKWQVSREDQDK VAVLSQNRTENAQKAGHFDKEIVPVLVSTRKGLIEVKTDEFPRHGSNIEAMSKLKPYFLT DGTGTVTPANASGINDGAAAVVLMKKSEADKRGLTPLARIVSWSQVGVEPSIMGIGPIPA IKQAVTKAGWSLEDVDIFEINEAFAAVSAAIVKELGLNPEKVNIEGGAIALGHPLGASGC RILVTLLHTLERMGRSRGVAALCIGGGMGIAMCVQRE >1194 bp ATGAATGCAGGCTCAGATCCTGTGGTCATCGTCTCGGCGGCGCGGACCATCATAGGTTCC TTCAATGGTGCCTTAGCTGCTGTTCCTGTCCAGGACCTGGGCTCCACTGTCATCAAAGAA GTCTTGAAGAGGGCCACTGTGGCTCCGGAAGATGTGTCTGAGGTCATCTTTGGACATGTC TTGGCAGCAGGCTGTGGGCAGAATCCTGTTAGACAAGCCAGTGTGGGTGCAGGAATTCCC TACTCTGTTCCAGCATGGAGCTGCCAGATGATCTGTGGGTCAGGCCTAAAAGCTGTGTGC CTTGCAGTCCAGTCAATAGGGATAGGAGACTCCAGCATTGTGGTTGCAGGAGGCATGGAA AATATGAGCAAGGCTCCTCACTTGGCTTACTTGAGAACAGGAGTAAAGATAGGTGAGATG CCACTGACTGACAGTATACTCTGTGATGGTCTTACAGATGCATTTCACAACTGTCATATG GGTATTACAGCTGAAAATGTAGCCACAAAATGGCAAGTGAGTAGAGAAGATCAGGACAAG GTTGCAGTTCTGTCCCAGAACAGGACAGAGAATGCACAGAAAGCTGGCCATTTTGACAAA GAGATTGTACCAGTTTTGGTGTCAACTAGAAAAGGTCTTATTGAAGTTAAAACAGATGAG TTTCCTCGCCATGGGAGCAACATAGAAGCCATGTCCAAGCTAAAGCCTTACTTTCTTACT GATGGAACGGGAACAGTCACCCCAGCCAATGCTTCAGGAATAAATGATGGTGCTGCAGCT GTTGCTCTTATGAAGAAGTCAGAAGCTGATAAACGTGGGCTTACACCTTTAGCACGGATA GTTTCCTGGTCCCAAGTGGGTGTGGAGCCTTCCATTATGGGAATAGGACCAATTCCAGCC ATAAAGCAAGCTGTTACAAAAGCAGGTTGGTCACTGGAAGATGTTGACATATTTGAAATC AATGAAGCCTTTGCAGCTGTCTCTGCTGCAATAGTTAAAGAACTTGGATTAAACCCAGAG AAGGTCAATATTGAAGGAGGGGCTATAGCCTTGGGCCACCCTCTTGGAGCATCTGGCTGT CGAATTCTTGTGACCCTGTTACACACACTGGAGAGAATGGGCAGAAGTCGTGGTGTTGCA GCCCTGTGCATTGGGGGTGGGATGGGAATAGCAATGTGTGTTCAGAGAGAATGA PF02803 Thiolase_C PF00108 Thiolase_N BE0002281 Glutathione S-transferase A1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase A1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTA1 6p12.1 Cytoplasm None 9.34 25631.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4626 GenAtlas GSTA1 GeneCards GSTA1 GenBank Gene Database M15872 GenBank Protein Database 306809 UniProtKB P08263 UniProt Accession GSTA1_HUMAN EC 2.5.1.18 GST class-alpha member 1 GST- epsilon GSTA1-1 GTH1 HA subunit 1 >Glutathione S-transferase A1 MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEI DGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAK LALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPL LKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF >669 bp ATGGCAGAGAAGCCCAAGCTCCACTACTTCAATGCACGGGGCAGAATGGAGTCCACCCGG TGGCTCCTGGCTGCAGCTGGAGTAGAGTTTGAAGAGAAATTTATAAAATCTGCAGAAGAT TTGGACAAGTTAAGAAATGATGGATATTTGATGTTCCAGCAAGTGCCAATGGTTGAGATT GATGGGATGAAGCTGGTGCAGACCAGAGCCATTCTCAACTACATTGCCAGCAAATACAAC CTCTATGGGAAAGACATAAAGGAGAGAGCCCTGATTGATATGTATATAGAAGGTATAGCA GATTTGGGTGAAATGATCCTCCTTCTGCCCGTATGTCCACCTGAGGAAAAAGATGCCAAG CTTGCCTTGATCAAGGAGAAAATAAAAAATCGCTACTTCCCTGCCTTTGAAAAAGTCTTA AAGAGCCATGGACAAGACTACCTTGTTGGCAACAAGCTGAGCCGGGCTGACATTCATCTG GTGGAACTTCTCTACTACGTCGAGGAGCTTGACTCCAGTCTTATCTCCAGCTTCCCTCTG CTGAAGGCCCTGAAAACCAGAATCAGCAACCTGCCCACAGTGAAGAAGTTTCTACAGCCT GGCAGCCCAAGGAAGCCTCCCATGGATGAGAAATCTTTAGAAGAAGCAAGGAAGATTTTC AGGTTTTAA PF00043 GST_C PF02798 GST_N function glutathione transferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups process physiological process process metabolism BE0004171 Myelin P2 protein Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Myelin P2 protein Involved in lipid binding May play a role in lipid transport protein in Schwann cells PMP2 8q21.3-q22.1 None 10.55 14909.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9117 GeneCards PMP2 GenBank Gene Database X62167 GenBank Protein Database 35186 UniProtKB P02689 UniProt Accession MYP2_HUMAN >Myelin P2 protein MSNKFLGTWKLVSSENFDDYMKALGVGLATRKLGNLAKPTVIISKKGDIITIRTESTFKN TEISFKLGQEFEETTADNRKTKSIVTLQRGSLNQVQRWDGKETTIKRKLVNGKMVAECKM KGVVCTRIYEKV >399 bp ATGAGCAACAAATTCCTGGGCACCTGGAAACTTGTCTCTAGCGAGAACTTTGACGATTAC ATGAAAGCTCTGGGTGTGGGGTTAGCCACCAGAAAACTGGGAAATTTGGCCAAACCCACT GTGATCATCAGCAAGAAAGGAGATATTATAACTATACGAACTGAAAGTACCTTTAAAAAT ACAGAAATCTCCTTCAAGCTAGGCCAGGAATTTGAAGAAACCACAGCTGACAATAGAAAG ACCAAGAGCATCGTAACCCTGCAGAGAGGATCACTGAATCAAGTGCAGAGATGGGATGGC AAAGAGACAACCATAAAGAGAAAGCTAGTGAATGGGAAAATGGTAGCGGAATGTAAAATG AAGGGCGTGGTGTGCACCAGAATCTATGAGAAGGTCTGA PF00061 Lipocalin function lipid binding function binding process cellular physiological process process transport process physiological process BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Acetyl-CoA acetyltransferase Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA phbA Cytoplasm None 6.26 40474.0 Zoogloea ramigera GenBank Gene Database J02631 GenBank Protein Database 155618 UniProtKB P07097 UniProt Accession THIL_ZOORA Acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPA GEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMS MAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAV ASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGT VTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNT LLFEMKRRGARKGLATLCIGGGMGVAMCIESL >1176 bp ATGAGCACCCCGTCCATCGTCATCGCCAGCGCCCGCACCGCGGTCGGTTCCTTCAACGGC GCTTTCGCCAACACGCCCGCCCATGAACTCGGGGCGACCGTGATTTCGGCGGTTCTCGAG CGCGCGGGCGTTGCGGCGGGCGAGGTGAACGAGGTGATTCTCGGCCAGGTGCTGCCGGCC GGCGAAGGCCAGAACCCGGCCCGCCAGGCCGCCATGAAGGCCGGCGTGCCGCAGGAGGCG ACCGCCTGGGGCATGAACCAGCTTTGCGGCTCGGGCCTGCGCGCCGTCGCGCTCGGCATG CAGCAGATCGCCACGGGCGATGCGAGCATCATCGTCGCCGGCGGCATGGAATCCATGTCC ATGGCCCCGCATTGCGCGCATCTGGCCGGCGTGAAGATGGGCGATTTCAAGATGATCGAC ACGATGATCAAGGACGGCCTGACCGACGCCTTCTACGGCTACCACATGGGCACGACCGCC GAGAATGTCGCCAAGCAGTGGCAGCTTTCCCGCGACGAGCAGGACGCCTTCGCCGTCGCC TCGCAGAACAAGGCCGAGGCCGCCCAGAAGGACGGCCGCTTCAAGGACGAGATCGTTCCC TTCATCGTCAAGGGCCGCAAGGGCGACATCACGGTCGATGCCGACGAATATATCCGCCAC GGCGCGACGCTCGATTCCATGGCGAAGCTCCGCCCGGCCTTCGACAAGGAAGGCACGGTG ACGGCCGGCAACGCCTCCGGCCTCAATGACGGCGCGGCCGCGGCCCTCCTGATGAGCGAA GCGGAAGCCTCGCGCCGCGGCATCCAGCCGCTCGGCCGCATCGTTTCCTGGGCGACGGTC GGCGTCGATCCCAAGGTCATGGGCACCGGCCCGATCCCGGCCTCCCGCAAGGCGCTCGAG CGCGCCGGCTGGAAGATCGGCGATCTCGACCTCGTGGAAGCCAACGAAGCCTTCGCGGCG CAGGCCTGCGCGGTCAACAAGGACCTCGGCTGGGATCCGTCCATCGTCAACGTCAACGGC GGTGCCATCGCCATCGGCCACCCGATCGGCGCGTCCGGCGCCCGCATCCTCAACACGCTC CTCTTCGAGATGAAGCGTCGCGGCGCCCGCAAGGGTCTCGCCACGCTCTGCATCGGCGGC GGCATGGGCGTGGCGATGTGCATCGAGAGCCTTTAG PF02803 Thiolase_C PF00108 Thiolase_N BE0001377 Subtilisin BPN' Bacillus amyloliquefaciens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Subtilisin BPN' Posttranslational modification, protein turnover, chaperones Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin apr Secreted protein None 9.61 39181.0 Bacillus amyloliquefaciens GenBank Gene Database K02496 GenBank Protein Database 142526 UniProtKB P00782 UniProt Accession SUBT_BACAM Alkaline protease EC 3.4.21.62 Subtilisin BPN' precursor Subtilisin DFE Subtilisin Novo >Subtilisin BPN' precursor MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVI SEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKA PALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVA ALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSA ALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVG PELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENT TTKLGDSFYYGKGLINVQAAAQ >1149 bp GTGAGAGGCAAAAAAGTATGGATCAGTTTGCTGTTTGCTTTAGCGTTAATCTTTACGATG GCGTTCGGCAGCACATCCTCTGCCCAGGCGGCAGGGAAATCAAACGGGGAAAAGAAATAT ATTGTCGGGTTTAAACAGACAATGAGCACGATGAGCGCCGCTAAGAAGAAAGATGTCATT TCTGAAAAAGGCGGGAAAGTGCAAAAGCAATTCAAATATGTAGACGCAGCTTCAGCTACA TTAAACGAAAAAGCTGTAAAAGAATTGAAAAAAGACCCGAGCGTCGCTTACGTTGAAGAA GATCACGTAGCACATGCGTACGCGCAGTCCGTGCCTTACGGCGTATCACAAATTAAAGCC CCTGCTCTGCACTCTCAAGGCTACACTGGATCAAATGTTAAAGTAGCGGTTATCGACAGC GGTATCGATTCTTCTCATCCTGATTTAAAGGTAGCAGGCGGAGCCAGCATGGTTCCTTCT GAAACAAATCCTTTCCAAGACAACAACTCTCACGGAACTCACGTTGCCGGCACAGTTGCG GCTCTTAATAACTCAATCGGTGTATTAGGCGTTGCGCCAAGCGCATCACTTTACGCTGTA AAAGTTCTCGGTGCTGACGGTTCCGGCCAATACAGCTGGATCATTAACGGAATCGAGTGG GCGATCGCAAACAATATGGACGTTATTAACATGAGCCTCGGCGGACCTTCTGGTTCTGCT GCTTTAAAAGCGGCAGTTGATAAAGCCGTTGCATCCGGCGTCGTAGTCGTTGCGGCAGCC GGTAACGAAGGCACTTCCGGCAGCTCAAGCACAGTGGGCTACCCTGGTAAATACCCTTCT GTCATTGCAGTAGGCGCTGTTGACAGCAGCAACCAAAGAGCATCTTTCTCAAGCGTAGGA CCTGAGCTTGATGTCATGGCACCTGGCGTATCTATCCAAAGCACGCTTCCTGGAAACAAA TACGGGGCGTACAACGGTACGTCAATGGCATCTCCGCACGTTGCCGGAGCGGCTGCTTTG ATTCTTTCTAAGCACCCGAACTGGACAAACACTCAAGTCCGCAGCAGTTTAGAAAACACC ACTACAAAACTTGGTGATTCTTTCTACTATGGAAAAGGGCTGATCAACGTACAGGCGGCA GCTCAGTAA PF00082 Peptidase_S8 PF05922 Subtilisin_N function catalytic activity function subtilase activity function hydrolase activity function protein self binding function protein binding function peptidase activity function endopeptidase activity function binding function serine-type endopeptidase activity process regulation of biological process process metabolism process macromolecule metabolism process negative regulation of biological process process negative regulation of enzyme activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfonyls Sulfonic Acids and Derivatives Organic Sulfites Polyamines Enolates Carboxylic Acids Monoalkylamines sulfonyl sulfonic acid derivative organic sulfite polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 2.21 ALOGPS logS -5.9 ALOGPS Water Solubility 4.48e-04 g/l ALOGPS logP 2.86 ChemAxon IUPAC Name (2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid ChemAxon Molecular Weight 393.582 ChemAxon Monoisotopic Weight 393.254894053 ChemAxon SMILES [H][C@](N)(COS(=O)(=O)CCCCCCCCCCCCCCCC)C(O)=O ChemAxon Molecular Formula C19H39NO5S ChemAxon InChI InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1 ChemAxon InChIKey InChIKey=NKAIXQDVYXAWPS-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 106.69 ChemAxon Refractivity 104 ChemAxon Polarizability 47.23 ChemAxon Rotatable Bond Count 19 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.54 ChemAxon pKa (strongest basic) 8.57 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17754154 PubChem Substance 46508679 ChemSpider 16744187 PDB S1H BE0002041 Phospholipase A1 Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phospholipase A1 Cell wall/membrane/envelope biogenesis Hydrolysis of phosphatidylcholine with phospholipase A2 (EC 3.1.1.4) and phospholipase A1 (EC 3.1.1.32) activities. Required for efficient secretion of bacteriocins; seems to be dormant in normal growing cells pldA Cell outer membrane. Note=One of the very few enzymes located there None 4.96 33163.0 Escherichia coli (strain K12) GenBank Gene Database X02143 GenBank Protein Database 757840 UniProtKB P0A921 UniProt Accession PA1_ECOLI Detergent- resistant phospholipase A DR-phospholipase A EC 3.1.1.32 EC 3.1.1.4 OM PLA OMPLA Outer membrane phospholipase A Phosphatidylcholine 1-acylhydrolase >Phospholipase A1 precursor MRTLQGWLLPVFMLPMAVYAQEATVKEVHDAPAVRGSIIANMLQEHDNPFTLYPYDTNYL IYTQTSDLNKEAIASYDWAENARKDEVKFQLSLAFPLWRGILGPNSVLGASYTQKSWWQL SNSEESSPFRETNYEPQLFLGFATDYRFAGWTLRDVEMGYNHDSNGRSDPTSRSWNRLYT RLMAENGNWLVEVKPWYVVGNTDDNPDITKYMGYYQLKIGYHLGDAVLSAKGQYNWNTGY GGAELGLSYPITKHVRLYTQVYSGYGESLIDYNFNQTRVGVGVMLNDLF >870 bp ATGCGGACTCTGCAGGGCTGGTTGTTGCCGGTGTTTATGTTGCCTATGGCAGTATATGCA CAAGAGGCAACGGTGAAAGAGGTGCATGACGCGCCAGCGGTGCGTGGCAGTATTATCGCC AATATGCTGCAGGAGCATGACAATCCGTTCACGCTCTATCCTTATGACACCAACTACCTC ATTTACACCCAAACCAGCGATCTGAATAAAGAAGCGATTGCCAGTTACGACTGGGCGGAA AATGCGCGTAAGGATGAAGTAAAGTTTCAGTTGAGCCTGGCATTTCCGCTGTGGCGTGGG ATTTTAGGCCCGAACTCGGTGTTGGGTGCGTCTTATACGCAAAAATCCTGGTGGCAACTG TCCAATAGCGAAGAGTCTTCACCGTTTCGTGAAACCAACTACGAACCGCAATTGTTCCTC GGTTTTGCCACCGATTACCGTTTTGCAGGTTGGACGCTGCGCGATGTGGAGATGGGGTAT AACCACGACTCTAACGGGCGTTCCGACCCGACCTCCCGCAGCTGGAACCGCCTTTATACT CGCCTGATGGCAGAAAACGGTAACTGGCTGGTAGAAGTGAAGCCGTGGTATGTGGTGGGT AATACTGACGATAACCCGGATATCACCAAATATATGGGTTACTACCAGCTTAAAATCGGC TATCACCTCGGTGATGCGGTGCTCAGTGCGAAAGGACAGTACAACTGGAACACCGGCTAC GGCGGCGCGGAGTTAGGCTTAAGTTACCCGATCACCAAACATGTGCGCCTTTATACTCAG GTTTACAGCGGCTATGGCGAATCGCTCATCGACTATAACTTCAACCAGACCCGTGTCGGT GTGGGGGTTATGCTAAACGATTTGTTTTGA PF02253 PLA1 component membrane component cell function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function phospholipase activity function catalytic activity function hydrolase activity process primary metabolism process lipid metabolism process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfuric Acid Monoesters Dicarboxylic Acids and Derivatives Polyamines Enolates Carboxylic Acids Monoalkylamines sulfuric acid monoester sulfate-ester dicarboxylic acid derivative sulfuric acid derivative carboxylic acid polyamine enolate amine primary aliphatic amine primary amine organonitrogen compound logP -2 ALOGPS logS -1.2 ALOGPS Water Solubility 1.18e+01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid ChemAxon Molecular Weight 199.139 ChemAxon Monoisotopic Weight 198.978672209 ChemAxon SMILES N[C@@H](C(O)=O)C(=O)OS(O)(=O)=O ChemAxon Molecular Formula C3H5NO7S ChemAxon InChI InChI=1S/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m0/s1 ChemAxon InChIKey InChIKey=RZIKAUMRZOEFET-SFOWXEAESA-N ChemAxon Polar Surface Area (PSA) 143.99 ChemAxon Refractivity 32.26 ChemAxon Polarizability 14.81 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -2.4 ChemAxon pKa (strongest basic) 6.5 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936475 PubChem Substance 46505449 ChemSpider 3670870 PDB ALS BE0001197 Steryl-sulfatase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Steryl-sulfatase Inorganic ion transport and metabolism Conversion of sulfated steroid precursors to estrogens during pregnancy STS Xp22.32 Endoplasmic reticulum; endoplasmic reticulum membrane; multi-pass membrane protein 185-208 213-234 7.71 65493.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11425 GenAtlas STS GeneCards STS GenBank Gene Database J04964 GenBank Protein Database 338565 UniProtKB P08842 UniProt Accession STS_HUMAN Arylsulfatase C ASC EC 3.1.6.2 Steroid sulfatase Steryl- sulfate sulfohydrolase Steryl-sulfatase precursor >Steryl-sulfatase precursor MPLRKMKIPFLLLFFLWEAESHAASRPNIILVMADDLGIGDPGCYGNKTIRTPNIDRLAS GGVKLTQHLAASPLCTPSRAAFMTGRYPVRSGMASWSRTGVFLFTASSGGLPTDEITFAK LLKDQGYSTALIGKWHLGMSCHSKTDFCHHPLHHGFNYFYGISLTNLRDCKPGEGSVFTT GFKRLVFLPLQIVGVTLLTLAALNCLGLLHVPLGVFFSLLFLAALILTLFLGFLHYFRPL NCFMMRNYEIIQQPMSYDNLTQRLTVEAAQFIQRNTETPFLLVLSYLHVHTALFSSKDFA GKSQHGVYGDAVEEMDWSVGQILNLLDELRLANDTLIYFTSDQGAHVEEVSSKGEIHGGS NGIYKGGKANNWEGGIRVPGILRWPRVIQAGQKIDEPTSNMDIFPTVAKLAGAPLPEDRI IDGRDLMPLLEGKSQRSDHEFLFHYCNAYLNAVRWHPQNSTSIWKAFFFTPNFNPVGSNG CFATHVCFCFGSYVTHHDPPLLFDISKDPRERNPLTPASEPRFYEILKVMQEAADRHTQT LPEVPDQFSWNNFLWKPWLQLCCPSTGLSCQCDREKQDKRLSR >1752 bp ATGCCTTTAAGGAAGATGAAGATCCCTTTCCTCCTACTGTTCTTTCTGTGGGAAGCCGAG AGCCACGCAGCATCAAGGCCGAACATCATCCTGGTGATGGCTGACGACCTCGGCATTGGA GATCCTGGGTGCTATGGGAACAAAACTATCAGGACTCCCAATATCGACCGGTTGGCCAGT GGGGGAGTGAAACTCACTCAGCACCTGGCAGCATCACCGCTGTGCACACCAAGCAGGGCA GCCTTCATGACTGGCCGGTACCCTGTCCGATCAGGAATGGCATCTTGGTCCCGCACTGGA GTTTTCCTCTTCACAGCCTCTTCGGGAGGACTTCCCACCGATGAGATTACCTTTGCTAAG CTTCTGAAGGATCAAGGTTATTCAACAGCACTGATAGGGAAATGGCACCTTGGGATGAGC TGTCACAGCAAGACTGACTTCTGTCACCACCCTTTACATCACGGCTTCAATTATTTCTAT GGGATCTCTTTGACCAATCTGAGAGACTGCAAGCCCGGAGAGGGCAGTGTCTTCACCACG GGCTTCAAGAGGCTGGTCTTCCTCCCCCTGCAGATCGTCGGGGTCACCCTCCTTACCCTT GCTGCACTCAATTGTCTGGGGCTACTCCACGTGCCTCTAGGCGTTTTTTTCAGCCTTCTC TTCCTAGCAGCCCTAATCCTGACCCTTTTCTTGGGCTTCCTTCATTACTTCCGGCCCCTG AACTGCTTCATGATGAGGAACTACGAGATCATTCAGCAGCCCATGTCCTATGACAATCTC ACCCAGAGGCTAACGGTGGAGGCGGCCCAGTTCATACAGCGGAACACTGAGACTCCGTTC CTGCTTGTCTTGTCCTACCTCCACGTGCACACAGCCCTGTTCTCCAGCAAAGACTTTGCT GGCAAAAGTCAACACGGAGTCTACGGGGATGCTGTTGAGGAAATGGACTGGAGTGTGGGG CAGATCTTGAACCTTCTGGATGAGCTGAGATTGGCTAATGATACCCTCATCTACTTCACA TCGGACCAGGGAGCACATGTAGAGGAGGTGTCTTCCAAAGGAGAAATTCATGGCGGAAGT AATGGGATCTATAAAGGAGGAAAAGCAAACAACTGGGAAGGAGGTATCCGGGTTCCAGGC ATCCTTCGTTGGCCCAGGGTGATACAGGCTGGCCAGAAGATTGATGAGCCCACTAGCAAC ATGGACATATTTCCTACAGTAGCCAAGCTGGCTGGAGCTCCCTTGCCTGAGGACAGGATC ATTGATGGACGTGATCTGATGCCCCTGCTTGAAGGAAAAAGCCAACGCTCCGATCATGAG TTTCTCTTCCATTACTGCAACGCCTACTTAAATGCTGTGCGCTGGCACCCTCAGAACAGC ACATCCATCTGGAAGGCCTTTTTCTTCACCCCCAACTTCAACCCCGTGGGTTCCAACGGA TGCTTTGCCACACACGTGTGCTTCTGTTTCGGGAGTTATGTCACCCATCACGACCCACCT TTACTCTTTGATATTTCCAAAGATCCCAGAGAGAGAAACCCACTAACTCCAGCATCCGAG CCCCGGTTTTATGAAATCCTCAAAGTCATGCAGGAAGCTGCGGACAGACACACCCAGACC CTGCCAGAGGTGCCCGATCAGTTTTCATGGAACAACTTTCTTTGGAAGCCCTGGCTTCAG CTGTGCTGTCCTTCCACCGGCCTGTCTTGCCAGTGTGATAGAGAAAAACAGGATAAGAGA CTGAGCCGCTAG PF00884 Sulfatase function sulfuric ester hydrolase activity function catalytic activity function hydrolase activity function hydrolase activity, acting on ester bonds process physiological process process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Amines Polyamines Enolates Carboxylic Acids Monoalkylamines tertiary amine carboxylic acid polyamine enolate primary amine amine primary aliphatic amine organonitrogen compound logP -3.8 ALOGPS logS 0.49 ALOGPS Water Solubility 4.12e+02 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name 2-[(diaminomethyl)(methyl)amino]acetic acid ChemAxon Traditional IUPAC Name [(diaminomethyl)(methyl)amino]acetic acid ChemAxon Molecular Weight 133.149 ChemAxon Monoisotopic Weight 133.085126611 ChemAxon SMILES CN(CC(O)=O)C(N)N ChemAxon Molecular Formula C4H11N3O2 ChemAxon InChI InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9) ChemAxon InChIKey InChIKey=YNHURFGTTODJOO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 92.58 ChemAxon Refractivity 32.21 ChemAxon Polarizability 12.93 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.74 ChemAxon pKa (strongest basic) 6.76 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4635864 PubChem Substance 46505043 ChemSpider 3826052 PDB IOM BE0000714 Creatine kinase M-type Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Creatine kinase M-type Involved in kinase activity Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa CKM 19q13.2-q13.3 Cytoplasm None 7.28 43102.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1994 GenAtlas CKM GeneCards CKM GenBank Gene Database M14780 GenBank Protein Database 180576 UniProtKB P06732 UniProt Accession KCRM_HUMAN Creatine kinase M chain EC 2.7.3.2 M-CK >Creatine kinase M-type MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTG VDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDD LDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMT EKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISM EKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLA HLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLM VEMEKKLEKGQSIDDMIPAQK >1146 bp ATGCCATTCGGTAACACCCACAACAAGTTCAAGCTGAATTACAAGCCTGAGGAGGAGTAC CCCGACCTCAGCAAACATAACAACCACATGGCCAAGGTACTGACCCTTGAACTCTACAAG AAGCTGCGGGACAAGGAGATCCCATCTGGCTTCACTGTAGACGATGTCATCCAGACAGGA GTGGACAACCCAGGTCACCCCTTCATCATGACCGTGGGCTGCGTGGCTGGTGATGAGGAG TCCTACGAAGTTTTCAAGGAACTCTTTGACCCCATCATCTCGGATCGCCACGGGGGCTAC AAACCCACTGACAAGCACAAGACTGACCTCAACCATGAAAACCTCAAGGGTGGAGACGAC CTGGACCCCAACTACGTGCTCAGCAGCCCGGTCCGCACTGGCCGCAGCATCAAGGGCTAC ACGTTGCCCCCACACTGCTCCCGTGGCGAGCGCCGGGCGGTGGAGAAGCTCTCTGTGGAA GCTCTCAACAGCCTGACGGGCGAGTTCAAAGGGAAGTACTACCCTCTGAAGAGCATGACG GAGAAGGAGCAGCAGCAGCTCATCGATGACCACTTCCAGTTCGACAAGCCCGTGTCCCCG CTGCTGCTGGCCTCAGGCATGGCCCGCCACTGGCCCGACGCCCCTGGCATCTGGCACAAT GACAACAAGAGCTTCCTGGTGTGGGTGAACGAGGAGGATCACCTCCGGGTCATCTCCATG GAGAAGGGGGGCAACATGAAGGAGGTTTTCCGCCGCTTCTGCGTAGGGCTGCAGAAGATT GAGGAGATCTTTAAGAAAGCTGGCCACCCCTTCATGTGGAACCAGCACCTGGGCTACGTG CTCACCTGCCCATCCAACCTGGGCACTGGGCTGCGTGGAGGCGTGCATGTGAAGCTGGCG CACCTGAGCAAGCACCCCAAGTTCGAGGAGATCCTCACCCGCCTGCGTCTGCAGAAGAGG GGTACAGGTGCGGTGGACACAGCTGCCGTGGGCTCAGTATTTGACGTGTCCAACGCTGAT CGGCTGGGCTCGTCCGAAGTAGAACAGGTGCAGCTGGTGGTGGATGGTGTGAAGCTCATG GTGGAAATGGAGAAGAAGTTGGAGAAAGGCCAGTCCATCGACGACATGATCCCCGCCCAG AAGTAG PF00217 ATP-gua_Ptrans PF02807 ATP-gua_PtransN function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Amines Polyamines Enolates Carboxylic Acids tertiary amine carboxylic acid enolate polyamine amine organonitrogen compound logP -1.9 ALOGPS logS 0.82 ALOGPS Water Solubility 7.74e+02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2R)-2-(dimethylamino)propanoic acid ChemAxon Traditional IUPAC Name N,N-dimethyl-L-alanine ChemAxon Molecular Weight 117.1463 ChemAxon Monoisotopic Weight 117.078978601 ChemAxon SMILES C[C@@H](N(C)C)C(O)=O ChemAxon Molecular Formula C5H11NO2 ChemAxon InChI InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m1/s1 ChemAxon InChIKey InChIKey=QCYOIFVBYZNUNW-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 40.54 ChemAxon Refractivity 30.57 ChemAxon Polarizability 12.35 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.96 ChemAxon pKa (strongest basic) 9.97 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 151045 PubChem Substance 46506531 ChemSpider 9962964 PDB LAL "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Amines Polyols Primary Alcohols Polyamines Enolates Carboxylic Acids polyol tertiary amine enolate polyamine primary alcohol carboxylic acid amine alcohol organonitrogen compound logP -1.6 ALOGPS logS 0.05 ALOGPS Water Solubility 1.82e+02 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name 2-[bis(2-hydroxyethyl)amino]acetic acid ChemAxon Traditional IUPAC Name bicine ChemAxon Molecular Weight 163.1717 ChemAxon Monoisotopic Weight 163.084457909 ChemAxon SMILES OCCN(CCO)CC(O)=O ChemAxon Molecular Formula C6H13NO4 ChemAxon InChI InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) ChemAxon InChIKey InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 81 ChemAxon Refractivity 38.66 ChemAxon Polarizability 16.3 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.01 ChemAxon pKa (strongest basic) 7.66 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 39065 PubChem Compound 8761 PubChem Substance 46505980 PDB BCN BE0002976 UDP-galactopyranose mutase Mycobacterium tuberculosis unknown UDP-galactopyranose mutase Involved in oxidoreductase activity glf None 5.6 45815.0 Mycobacterium tuberculosis GenBank Gene Database U96128 UniProtKB O06934 UniProt Accession GLF_MYCTU EC 5.4.99.9 NAD+-FLAVIN ADENINE DINUCLEOTIDE-REQUIRING ENZYME UDP-GALACTOPYRANOSE MUTASE GLF UDP-GALP MUTASE >UDP-galactopyranose mutase MQPMTARFDLFVVGSGFFGLTIAERVATQLDKRVLVLERRPHIGGNAYSEAEPQTGIEVH KYGAHLFHTSNKRVWDYVRQFTDFTDYRHRVFAMHNGQAYQFPMGLGLVSQFFGKYFTPE QARQLIAEQAAEIDTADAQNLEEKAISLIGRPLYEAFVKGYTAKQWQTDPKELPAANITR LPVRYTFDNRYFSDTYEGLPTDGYTAWLQNMAADHRIEVRLNTDWFDVRGQLRPGSPAAP VVYTGPLDRYFDYAEGRLGWRTLDFEVEVLPIGDFQGTAVMNYNDLDVPYTRIHEFRHFH PERDYPTDKTVIMREYSRFAEDDDEPYYPINTEADRALLATYRARAKSETASSKVLFGGR LGTYQYLDMHMAIASALNMYDNVLAPHLRDGVPLLQDGA >1200 bp ATGCAACCGATGACCGCTCGTTTTGACCTTTTCGTCGTCGGCTCAGGATTCTTCGGCCTG ACGATTGCCGAGCGCGTGGCCACCCAACTCGACAAGCGCGTGCTCGTCCTCGAGCGGCGC CCGCACATCGGGGGCAATGCCTATTCCGAAGCCGAGCCACAGACCGGCATCGAGGTCCAC AAGTACGGTGCGCACCTGTTTCACACCTCTAATAAGAGAGTGTGGGACTACGTGCGGCAG TTCACCGACTTCACCGACTACCGGCACCGGGTCTTCGCGATGCACAACGGGCAGGCATAT CAGTTTCCGATGGGGCTCGGCCTGGTATCGCAGTTCTTCGGCAAGTACTTCACGCCCGAG CAAGCCCGCCAGCTGATCGCCGAGCAGGCCGCCGAGATCGACACCGCCGACGCGCAGAAC CTCGAGGAGAAGGCCATCTCGCTGATCGGCCGGCCGCTCTACGAAGCGTTCGTCAAGGGG TACACGGCCAAGCAATGGCAGACTGACCCCAAAGAACTTCCGGCCGCCAACATCACGCGG CTTCCCGTGCGCTACACCTTCGACAACCGGTATTTCAGCGATACTTACGAGGGTTTGCCG ACCGACGGGTACACGGCGTGGTTGCAAAACATGGCCGCTGACCACCGCATCGAGGTCAGG CTGAACACCGACTGGTTCGACGTGCGCGGCCAGCTGCGCCCCGGCAGCCCGGCGGCCCCG GTCGTTTACACCGGCCCGCTGGACCGCTACTTCGACTACGCCGAAGGCCGATTGGGCTGG CGCACCTTGGACTTCGAGGTGGAAGTGCTACCGATCGGGGACTTTCAGGGCACCGCGGTG ATGAACTACAACGATCTCGACGTCCCCTACACGCGCATCCACGAGTTCCGCCACTTCCAC CCCGAGCGTGACTACCCAACGGACAAAACGGTGATCATGCGGGAATACTCCCGGTTCGCC GAGGACGACGACGAGCCATACTATCCGATCAACACCGAGGCTGACCGCGCCCTGTTGGCC ACCTATCGGGCCAGGGCGAAGTCCGAGACCGCGTCATCGAAGGTACTGTTCGGCGGCCGG TTGGGCACCTACCAATATCTGGATATGCATATGGCCATTGCCAGCGCCTTGAACATGTAC GACAACGTCCTCGCGCCGCATCTGCGCGACGGCGTCCCACTGCTTCAGGACGGCGCATGA PF01266 DAO PF03275 GLF function oxidoreductase activity function isomerase activity function intramolecular transferase activity function catalytic activity function UDP-galactopyranose mutase activity process generation of precursor metabolites and energy process electron transport process macromolecule biosynthesis process physiological process process carbohydrate biosynthesis process polysaccharide biosynthesis process metabolism process lipopolysaccharide biosynthesis process cellular metabolism process macromolecule metabolism BE0000211 Plasminogen Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Plasminogen Involved in plasmin activity Angiostatin is an angiogenesis inhibitor that blocks neovascularization and growth of experimental primary and metastatic tumors in vivo PLG 6q26 Secreted protein None 7.25 90569.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9071 GenAtlas PLG GeneCards PLG GenBank Gene Database X05199 GenBank Protein Database 387026 UniProtKB P00747 UniProt Accession PLMN_HUMAN EC 3.4.21.7 Plasminogen precursor >Plasminogen precursor MEHKEVVLLLLLFLKSGQGEPLDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFT CRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKN GITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILE CEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRE LRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWS AQTPHTHNRTPENFPCKNLDENYCRNPDGKRAPWCHTTNSQVRWEYCKIPSCDSSPVSTE QLAPTAPPELTPVVQDCYHGDGQSYRGTSSTTTTGKKCQSWSSMTPHRHQKTPENYPNAG LTMNYCRNPDADKGPWCFTTDPSVRWEYCNLKKCSGTEASVVAPPPVVLLPDVETPSEED CMFGNGKGYRGKRATTVTGTPCQDWAAQEPHRHSIFTPETNPRAGLEKNYCRNPDGDVGG PWCYTTNPRKLYDYCDVPQCAAPSFDCGKPQVEPKKCPGRVVGGCVAHPHSWPWQVSLRT RFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLE PTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQ LPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSW GLGCARPNKPGVYVRVSRFVTWIEGVMRNN >2433 bp ATGGAACATAAGGAAGTGGTTCTTCTACTTCTTTTATTTCTGAAATCAGGTCAAGGAGAG CCTCTGGATGACTATGTGAATACCCAGGGGGCTTCACTGTTCAGTGTCACTAAGAAGCAG CTGGGAGCAGGAAGTATAGAAGAATGTGCAGCAAAATGTGAGGAGGACGAAGAATTCACC TGCAGGGCATTCCAATATCACAGTAAAGAGCAACAATGTGTGATAATGGCTGAAAACAGG AAGTCCTCCATAATCATTAGGATGAGAGATGTAGTTTTATTTGAAAAGAAAGTGTATCTC TCAGAGTGCAAGACTGGGAATGGAAAGAATTACAGAGGGACGATGTCCAAAACAAAAAAT GGCATCACCTGTCAAAAATGGAGTTCCACTTCTCCCCACAGACCTAGATTCTCACCTGCT ACACACCCCTCAGAGGGACTGGAGGAGAACTACTGCAGGAATCCAGACAACGATCCGCAG GGGCCCTGGTGCTATACTACTGATCCAGAAAAGAGATATGACTACTGCGACATTCTTGAG TGTGAAGAGGAATGTATGCATTGCAGTGGAGAAAACTATGACGGCAAAATTTCCAAGACC ATGTCTGGACTGGAATGCCAGGCCTGGGACTCTCAGAGCCCACACGCTCATGGATACATT CCTTCCAAATTTCCAAACAAGAACCTGAAGAAGAATTACTGTCGTAACCCCGATAGGGAG CTGCGGCCTTGGTGTTTCACCACCGACCCCAACAAGCGCTGGGAACTTTGCGACATCCCC CGCTGCACAACACCTCCACCATCTTCTGGTCCCACCTACCAGTGTCTGAAGGGAACAGGT GAAAACTATCGCGGGAATGTGGCTGTTACCGTGTCCGGGCACACCTGTCAGCACTGGAGT GCACAGACCCCTCACACACATAACAGGACACCAGAAAACTTTCCCTGCAAAAATTTGGAT GAAAACTACTGCCGCAATCCTGACGGAAAAAGGGCCCCATGGTGCCATACAACCAACAGC CAAGTGCGGTGGGAGTACTGTAAGATACCGTCCTGTGACTCCTCCCCAGTATCCACGGAA CAATTGGCTCCCACAGCACCACCTGAGCTAACCCCTGTGGTCCAGGACTGCTACCATGGT GATGGACAGAGCTACCGAGGCACATCCTCCACCACCACCACAGGAAAGAAGTGTCAGTCT TGGTCATCTATGACACCACACCGGCACCAGAAGACCCCAGAAAACTACCCAAATGCTGGC CTGACAATGAACTACTGCAGGAATCCAGATGCCGATAAAGGCCCCTGGTGTTTTACCACA GACCCCAGCGTCAGGTGGGAGTACTGCAACCTGAAAAAATGCTCAGGAACAGAAGCGAGT GTTGTAGCACCTCCGCCTGTTGTCCTGCTTCCAAATGTAGAGACTCCTTCCGAAGAAGAC TGTATGTTTGGGAATGGGAAAGGATACCGAGGCAAGAGGGCGACCACTGTTACTGGGACG CCATGCCAGGACTGGGCTGCCCAGGAGCCCCATAGACACAGCATTTTCACTCCAGAGACA AATCCACGGGCGGGTCTGGAAAAAAATTACTGCCGTAACCCTGATGGTGATGTAGGTGGT CCCTGGTGCTACACGACAAATCCAAGAAAACTTTACGACTACTGTGATGTCCCTCAGTGT GCGGCCCCTTCATTTGATTGTGGGAAGCCTCAAGTGGAGCCGAAGAAATGTCCTGGAAGG GTTGTAGGGGGGTGTGTGGCCCACCCACATTCCTGGCCCTGGCAAGTCAGTCTTAGAACA AGGTTTGGAATGCACTTCTGTGGAGGCACCTTGATATCCCCAGAGTGGGTGTTGACTGCT GCCCACTGCTTGGAGAAGTCCCCAAGGCCTTCATCCTACAAGGTCATCCTGGGTGCACAC CAAGAAGTGAATCTCGAACCGCATGTTCAGGAAATAGAAGTGTCTAGGCTGTTCTTGGAG CCCACACGAAAAGATATTGCCTTGCTAAAGCTAAGCAGTCCTGCCGTCATCACTGACAAA GTAATCCCAGCTTGTCTGCCATCCCCAAATTATGTGGTCGCTGACCGGACCGAATGTTTC ATCACTGGCTGGGGAGAAACCCAAGGTACTTTTGGAGCTGGCCTTCTCAAGGAAGCCCAG CTCCCTGTGATTGAGAATAAAGTGTGCAATCGCTATGAGTTTCTGAATGGAAGAGTCCAA TCCACCGAACTCTGTGCTGGGCATTTGGCCGGAGGCACTGACAGTTGCCAGGGTGACAGT GGAGGGCCTCTGGTTTGCTTCGAGAAGGACAAATACATTTTACAAGGAGTCACTTCTTGG GGTCTTGGCTGTGCACGCCCCAATAAGCCTGGTGTCTATGTTCGTGTTTCAAGGTTTGTT ACTTGGATTGAGGGAGTGATGAGAAATAATTAA PF00051 Kringle PF00089 Trypsin PF00024 PAN_1 function ion binding function serine-type endopeptidase activity function cation binding function plasmin activity function binding function catalytic activity function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation process metabolism process macromolecule metabolism BE0001578 Membrane-bound lytic murein transglycosylase B Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Membrane-bound lytic murein transglycosylase B Cell wall/membrane/envelope biogenesis Murein-degrading enzyme. Catalyzes the cleavage of the glycosidic bonds between N-acetylmuramic acid and N- acetylglucosamine residues in peptidoglycan. May play a role in recycling of muropeptides during cell elongation and/or cell division mltB Cell outer membrane; lipid-anchor; periplasmic side None 9.37 40256.0 Escherichia coli (strain K12) GenBank Gene Database U18785 GenBank Protein Database 642538 UniProtKB P41052 UniProt Accession MLTB_ECOLI 35 kDa soluble lytic transglycosylase EC 3.2.1.- Membrane-bound lytic murein transglycosylase B precursor Murein hydrolase B Slt35 >Membrane-bound lytic murein transglycosylase B precursor MFKRRYVTLLPLFVLLAACSSKPKPTETDTTTGTPSGGFLLEPQHNVMQMGGDFANNPNA QQFIDKMVNKHGFDRQQLQEILSQAKRLDSVLRLMDNQAPTTSVKPPSGPNGAWLRYRKK FITPDNVQNGVVFWNQYEDALNRAWQVYGVPPEIIVGIIGVETRWGRVMGKTRILDALAT LSFNYPRRAEYFSGELETFLLMARDEQDDPLNLKGSFAGAMGYGQFMPSSYKQYAVDFSG DGHINLWDPVDAIGSVANYFKAHGWVKGDQVAVMANGQAPGLPNGFKTKYSISQLAAAGL TPQQPLGNHQQASLLRLDVGTGYQYWYGLPNFYTITRYNHSTHYAMAVWQLGQAVALARV Q >1086 bp ATGTTCAAGCGTCGTTATGTAACATTGCTTCCCCTTTTTGTGTTGCTTGCCGCCTGTAGC AGCAAGCCAAAACCTACTGAGACTGATACGACCACCGGAACGCCGTCTGGCGGCTTCCTG CTTGAGCCGCAGCACAATGTGATGCAGATGGGCGGCGATTTCGCTAATAACCCGAATGCC CAGCAGTTCATCGACAAAATGGTGAACAAACACGGTTTCGATCGTCAGCAGTTGCAGGAA ATTCTCTCTCAGGCGAAGCGTCTGGATTCGGTACTGCGGCTGATGGATAACCAGGCACCA ACCACATCGGTGAAACCCCCATCAGGTCCGAACGGCGCATGGCTCCGTTATCGCAAAAAA TTTATTACGCCGGACAACGTGCAGAACGGTGTGGTTTTCTGGAATCAGTATGAAGATGCG TTGAATCGCGCGTGGCAGGTGTATGGAGTACCGCCGGAAATTATCGTCGGGATTATCGGC GTTGAAACCCGCTGGGGGCGCGTGATGGGGAAAACTCGCATCCTCGATGCGCTGGCAACG CTGTCATTTAACTACCCACGCCGCGCGGAGTATTTCTCTGGCGAGCTGGAAACCTTCCTG TTGATGGCGCGCGACGAGCAGGACGATCCGCTCAATCTGAAAGGTTCCTTTGCCGGGGCG ATGGGCTACGGACAGTTTATGCCGTCGTCTTACAAACAATATGCGGTAGATTTCAGCGGC GACGGGCATATCAACCTGTGGGATCCGGTTGATGCGATCGGTAGCGTGGCGAACTATTTC AAAGCGCACGGCTGGGTGAAAGGCGATCAGGTCGCGGTAATGGCAAACGGTCAGGCTCCA GGCTTGCCAAATGGCTTCAAAACTAAGTACAGCATTTCGCAGCTTGCCGCCGCAGGTTTA ACGCCACAGCAGCCGCTGGGCAACCATCAACAAGCCAGCCTGCTGCGTCTGGATGTTGGC ACCGGCTACCAGTACTGGTACGGTCTGCCGAACTTCTACACCATCACCCGTTACAACCAC AGCACCCATTACGCAATGGCGGTCTGGCAGTTAGGACAAGCCGTGGCGCTGGCGCGAGTA CAGTAG "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thiazolidines Hemiaminals Thioethers Polyamines Enolates Dialkylamines Carboxylic Acids Aminals thiazolidine hemiaminal secondary amine secondary aliphatic amine carboxylic acid enolate aminal polyamine thioether amine organonitrogen compound logP -1.3 ALOGPS logS -0.7 ALOGPS Water Solubility 3.19e+01 g/l ALOGPS logP -2 ChemAxon IUPAC Name (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Traditional IUPAC Name (dmt)thiazolidine ChemAxon Molecular Weight 161.222 ChemAxon Monoisotopic Weight 161.051049291 ChemAxon SMILES CC1(C)N[C@@H](CS1)C(O)=O ChemAxon Molecular Formula C6H11NO2S ChemAxon InChI InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=OCQICQZUUHJWGZ-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 40.5 ChemAxon Polarizability 15.9 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.97 ChemAxon pKa (strongest basic) 7.75 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 676443 PubChem Substance 46505762 ChemSpider 371536 PDB 2MT "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thienopyridines Thiophene Carboxylic Acids Dicarboxylic Acids and Derivatives Aminothiophenes Secondary Carboxylic Acid Amides Dialkylamines Polyamines Carboxylic Acids Enolates thiophene carboxylic acid thiophene carboxylic acid or derivative dicarboxylic acid derivative aminothiophene thiophene carboxamide group secondary carboxylic acid amide secondary amine secondary aliphatic amine carboxylic acid enolate polyamine amine organonitrogen compound logP -1.4 ALOGPS logS -3.3 ALOGPS Water Solubility 1.28e-01 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name 2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid ChemAxon Traditional IUPAC Name 2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid ChemAxon Molecular Weight 270.262 ChemAxon Monoisotopic Weight 270.03104213 ChemAxon SMILES OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CNCC2)S1 ChemAxon Molecular Formula C10H10N2O5S ChemAxon InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) ChemAxon InChIKey InChIKey=ZIBMATWHOAGNTR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 115.73 ChemAxon Refractivity 62.58 ChemAxon Polarizability 24.98 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.67 ChemAxon pKa (strongest basic) 8.48 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444766 PubChem Substance 46504628 PDB OTA BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function protein tyrosine phosphatase activity function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thioesters Thiocarboxylic Acid Esters Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic-thioester thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.5 ALOGPS logS -1.2 ALOGPS Water Solubility 1.21e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2S)-2-amino-3-(butanoylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-butyryl-cystein ChemAxon Molecular Weight 191.248 ChemAxon Monoisotopic Weight 191.061613977 ChemAxon SMILES CCCC(=O)SC[C@@H](N)C(O)=O ChemAxon Molecular Formula C7H13NO3S ChemAxon InChI InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1 ChemAxon InChIKey InChIKey=QARMATOLSBVIJD-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 46.92 ChemAxon Polarizability 19.42 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.13 ChemAxon pKa (strongest basic) 8.28 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936315 PubChem Substance 46506003 ChemSpider 3818886 PDB CY4 BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Acetyl-CoA acetyltransferase Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA phbA Cytoplasm None 6.26 40474.0 Zoogloea ramigera GenBank Gene Database J02631 GenBank Protein Database 155618 UniProtKB P07097 UniProt Accession THIL_ZOORA Acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPA GEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMS MAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAV ASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGT VTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNT LLFEMKRRGARKGLATLCIGGGMGVAMCIESL >1176 bp ATGAGCACCCCGTCCATCGTCATCGCCAGCGCCCGCACCGCGGTCGGTTCCTTCAACGGC GCTTTCGCCAACACGCCCGCCCATGAACTCGGGGCGACCGTGATTTCGGCGGTTCTCGAG CGCGCGGGCGTTGCGGCGGGCGAGGTGAACGAGGTGATTCTCGGCCAGGTGCTGCCGGCC GGCGAAGGCCAGAACCCGGCCCGCCAGGCCGCCATGAAGGCCGGCGTGCCGCAGGAGGCG ACCGCCTGGGGCATGAACCAGCTTTGCGGCTCGGGCCTGCGCGCCGTCGCGCTCGGCATG CAGCAGATCGCCACGGGCGATGCGAGCATCATCGTCGCCGGCGGCATGGAATCCATGTCC ATGGCCCCGCATTGCGCGCATCTGGCCGGCGTGAAGATGGGCGATTTCAAGATGATCGAC ACGATGATCAAGGACGGCCTGACCGACGCCTTCTACGGCTACCACATGGGCACGACCGCC GAGAATGTCGCCAAGCAGTGGCAGCTTTCCCGCGACGAGCAGGACGCCTTCGCCGTCGCC TCGCAGAACAAGGCCGAGGCCGCCCAGAAGGACGGCCGCTTCAAGGACGAGATCGTTCCC TTCATCGTCAAGGGCCGCAAGGGCGACATCACGGTCGATGCCGACGAATATATCCGCCAC GGCGCGACGCTCGATTCCATGGCGAAGCTCCGCCCGGCCTTCGACAAGGAAGGCACGGTG ACGGCCGGCAACGCCTCCGGCCTCAATGACGGCGCGGCCGCGGCCCTCCTGATGAGCGAA GCGGAAGCCTCGCGCCGCGGCATCCAGCCGCTCGGCCGCATCGTTTCCTGGGCGACGGTC GGCGTCGATCCCAAGGTCATGGGCACCGGCCCGATCCCGGCCTCCCGCAAGGCGCTCGAG CGCGCCGGCTGGAAGATCGGCGATCTCGACCTCGTGGAAGCCAACGAAGCCTTCGCGGCG CAGGCCTGCGCGGTCAACAAGGACCTCGGCTGGGATCCGTCCATCGTCAACGTCAACGGC GGTGCCATCGCCATCGGCCACCCGATCGGCGCGTCCGGCGCCCGCATCCTCAACACGCTC CTCTTCGAGATGAAGCGTCGCGGCGCCCGCAAGGGTCTCGCCACGCTCTGCATCGGCGGC GGCATGGGCGTGGCGATGTGCATCGAGAGCCTTTAG PF02803 Thiolase_C PF00108 Thiolase_N "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thioesters Thiocarboxylic Acid Esters Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic-thioester thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -0.85 ALOGPS Water Solubility 2.32e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-3-(acetylsulfanyl)-2-aminopropanoic acid ChemAxon Traditional IUPAC Name S-acetyl-cysteine ChemAxon Molecular Weight 163.195 ChemAxon Monoisotopic Weight 163.030313849 ChemAxon SMILES CC(=O)SC[C@@H](N)C(O)=O ChemAxon Molecular Formula C5H9NO3S ChemAxon InChI InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 ChemAxon InChIKey InChIKey=XCIRMLHOFVDUDP-SCSAIBSYSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 37.69 ChemAxon Polarizability 15.44 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.89 ChemAxon pKa (strongest basic) 8.29 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15648760 PubChem Substance 46505017 ChemSpider 2600328 PDB SCY BE0004578 Histone acetyltransferase KAT5 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone acetyltransferase KAT5 KAT5 Human UniProtKB Q92993 UniProt Accession KAT5_HUMAN BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Acetyl-CoA acetyltransferase Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA phbA Cytoplasm None 6.26 40474.0 Zoogloea ramigera GenBank Gene Database J02631 GenBank Protein Database 155618 UniProtKB P07097 UniProt Accession THIL_ZOORA Acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPA GEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMS MAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAV ASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGT VTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNT LLFEMKRRGARKGLATLCIGGGMGVAMCIESL >1176 bp ATGAGCACCCCGTCCATCGTCATCGCCAGCGCCCGCACCGCGGTCGGTTCCTTCAACGGC GCTTTCGCCAACACGCCCGCCCATGAACTCGGGGCGACCGTGATTTCGGCGGTTCTCGAG CGCGCGGGCGTTGCGGCGGGCGAGGTGAACGAGGTGATTCTCGGCCAGGTGCTGCCGGCC GGCGAAGGCCAGAACCCGGCCCGCCAGGCCGCCATGAAGGCCGGCGTGCCGCAGGAGGCG ACCGCCTGGGGCATGAACCAGCTTTGCGGCTCGGGCCTGCGCGCCGTCGCGCTCGGCATG CAGCAGATCGCCACGGGCGATGCGAGCATCATCGTCGCCGGCGGCATGGAATCCATGTCC ATGGCCCCGCATTGCGCGCATCTGGCCGGCGTGAAGATGGGCGATTTCAAGATGATCGAC ACGATGATCAAGGACGGCCTGACCGACGCCTTCTACGGCTACCACATGGGCACGACCGCC GAGAATGTCGCCAAGCAGTGGCAGCTTTCCCGCGACGAGCAGGACGCCTTCGCCGTCGCC TCGCAGAACAAGGCCGAGGCCGCCCAGAAGGACGGCCGCTTCAAGGACGAGATCGTTCCC TTCATCGTCAAGGGCCGCAAGGGCGACATCACGGTCGATGCCGACGAATATATCCGCCAC GGCGCGACGCTCGATTCCATGGCGAAGCTCCGCCCGGCCTTCGACAAGGAAGGCACGGTG ACGGCCGGCAACGCCTCCGGCCTCAATGACGGCGCGGCCGCGGCCCTCCTGATGAGCGAA GCGGAAGCCTCGCGCCGCGGCATCCAGCCGCTCGGCCGCATCGTTTCCTGGGCGACGGTC GGCGTCGATCCCAAGGTCATGGGCACCGGCCCGATCCCGGCCTCCCGCAAGGCGCTCGAG CGCGCCGGCTGGAAGATCGGCGATCTCGACCTCGTGGAAGCCAACGAAGCCTTCGCGGCG CAGGCCTGCGCGGTCAACAAGGACCTCGGCTGGGATCCGTCCATCGTCAACGTCAACGGC GGTGCCATCGCCATCGGCCACCCGATCGGCGCGTCCGGCGCCCGCATCCTCAACACGCTC CTCTTCGAGATGAAGCGTCGCGGCGCCCGCAAGGGTCTCGCCACGCTCTGCATCGGCGGC GGCATGGGCGTGGCGATGTGCATCGAGAGCCTTTAG PF02803 Thiolase_C PF00108 Thiolase_N BE0000558 3-oxoacyl-[acyl-carrier-protein] synthase 3 Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 3-oxoacyl-[acyl-carrier-protein] synthase 3 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for acetyl-CoA. Its substrate specificity determines the biosynthesis of straight-chain of fatty acids instead of branched-chain fabH Cytoplasm None 4.89 33515.0 Escherichia coli (strain K12) GenBank Gene Database M77744 GenBank Protein Database 145898 UniProtKB P0A6R0 UniProt Accession FABH_ECOLI 3-oxoacyl- [acyl-carrier-protein] synthase III Beta-ketoacyl-ACP synthase III EC 2.3.1.41 EcFabH KAS III >3-oxoacyl-[acyl-carrier-protein] synthase 3 MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAAT RAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALS VADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLH ADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDW LVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVL LEAFGGGFTWGSALVRF >954 bp ATGTATACGAAGATTATTGGTACTGGCAGCTATCTGCCCGAACAAGTGCGGACAAACGCC GATTTGGAAAAAATGGTGGACACCTCTGACGAGTGGATTGTCACTCGTACCGGTATCCGC GAACGCCACATTGCCGCGCCAAACGAAACCGTTTCAACCATGGGCTTTGAAGCGGCGACA CGCGCAATTGAGATGGCGGGCATTGAGAAAGACCAGATTGGCCTGATCGTTGTGGCAACG ACTTCTGCTACGCACGCTTTCCCGAGCGCAGCTTGTCAGATTCAAAGCATGTTGGGCATT AAAGGTTGCCCGGCATTTGACGTTGCAGCAGCCTGCGCAGGTTTCACCTATGCATTAAGC GTAGCCGATCAATACGTGAAATCTGGGGCGGTGAAGTATGCTCTGGTCGTCGGTTCCGAT GTACTGGCGCGCACCTGCGATCCAACCGATCGTGGGACTATTATTATTTTTGGCGATGGC GCGGGCGCTGCGGTGCTGGCTGCCTCTGAAGAGCCGGGAATCATTTCCACCCATCTGCAT GCCGACGGTAGTTATGGTGAATTGCTGACGCTGCCAAACGCCGACCGCGTGAATCCAGAG AATTCAATTCATCTGACGATGGCGGGCAACGAAGTCTTCAAGGTTGCGGTAACGGAACTG GCGCACATCGTTGATGAGACGCTGGCGGCGAATAATCTTGACCGTTCTCAACTGGACTGG CTGGTTCCGCATCAGGCTAACCTGCGTATTATCAGTGCAACGGCGAAAAAACTCGGTATG TCTATGGATAATGTCGTGGTGACGCTGGATCGCCACGGTAATACCTCTGCGGCCTCTGTC CCGTGCGCGCTGGATGAAGCTGTACGCGACGGGCGCATTAAGCCGGGGCAGTTGGTTCTG CTTGAAGCCTTTGGCGGTGGATTCACCTGGGGCTCCGCGCTGGTTCGTTTCTAG PF08545 ACP_syn_III PF08541 ACP_syn_III_C function 3-oxoacyl-[acyl-carrier protein] synthase activity function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function catalytic activity function fatty-acid synthase activity process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process physiological process process fatty acid biosynthesis BE0002695 3-hydroxy-3-methylglutaryl CoA synthase Staphylococcus aureus (strain MW2) unknown 3-hydroxy-3-methylglutaryl CoA synthase Involved in hydroxymethylglutaryl-CoA synthase activity mvaS None 4.67 43206.0 Staphylococcus aureus (strain MW2) GenBank Gene Database BA000033 UniProtKB Q79ZY6 UniProt Accession Q79ZY6_STAAW >3-hydroxy-3-methylglutaryl CoA synthase MTIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQDIVSMGANAAK DIITDEDKKKIGMVIVATESAVDAAKAAAVQIHNLLGIQPFARCFEMKEACYAATPAIQL AKDYLATRPNEKVLVIATDTARYGLNSGGEPTQGAGAVAMVIAHNPSILALNEDAVAYTE DVYDFWRPTGHKYPLVDGALSKDAYIRSFQQSWNEYAKRQGKSLADFASLCFHVPFTKMG KKALESIIDNADETTQERLRSGYEDAVDYNRYVGNIYTGSLYLSLISLLENRDLQAGETI GLFSYGSGSVGEFYSATLVEGYKDHLDQAAHKALLNNRTEVSVDAYETFFKRFDDVEFDE EQDAVHEDRHIFYLSNIENNVREYHRPE >1167 bp ATGACAATAGGTATCGATAAAATAAACTTTTACGTTCCAAAGTACTATGTAGACATGGCT AAATTAGCAGAAGCACGCCAAGTAGATCCAAACAAATTTTTAATTGGTATTGGTCAAACT GAAATGGCTGTTAGTCCTGTAAACCAAGACATCGTTTCAATGGGCGCTAATGCTGCTAAG GACATTATAACAGACGAAGACAAAAAGAAAATTGGTATGGTAATTGTGGCAACTGAATCA GCAGTTGATGCTGCTAAAGCAGCCGCTGTTCAAATTCACAACTTATTAGGTATTCAACCT TTTGCACGTTGCTTTGAAATGAAAGAAGCTTGTTATGCTGCAACACCAGCAATTCAATTA GCTAAAGATTATTTAGCAACTAGACCGAATGAAAAAGTATTAGTTATTGCTACAGATACA GCACGTTATGGATTGAATTCAGGCGGCGAGCCAACACAAGGTGCTGGCGCAGTTGCGATG GTTATTGCACATAATCCAAGCATTTTGGCATTAAATGAAGATGCTGTTGCTTACACTGAA GACGTTTATGATTTCTGGCGTCCAACTGGACATAAATATCCATTAGTTGATGGTGCATTA TCTAAAGATGCTTATATCCGCTCATTCCAACAAAGCTGGAATGAATACGCAAAACGTCAA GGTAAGTCGCTAGCTGACTTCGCATCTCTATGCTTCCATGTTCCATTTACAAAAATGGGT AAAAAGGCATTAGAGTCAATCATTGATAACGCTGATGAAACAACTCAAGAGCGTTTACGT TCAGGATATGAAGATGCTGTAGATTATAACCGTTATGTCGGTAATATTTATACTGGATCA TTATATTTAAGCCTAATATCATTACTTGAAAATCGTGATTTACAAGCTGGTGAAACAATC GGTTTATTCAGTTATGGCTCAGGTTCAGTTGGTGAATTTTATAGTGCGACATTAGTTGAA GGCTACAAAGATCATTTAGATCAAGCTGCACATAAAGCATTATTAAATAACCGTACTGAA GTATCTGTTGATGCATATGAAACATTCTTCAAACGTTTTGATGACGTTGAATTTGACGAA GAACAAGATGCTGTTCATGAAGATCGTCATATTTTCTACTTATCAAATATTGAAAATAAC GTTCGCGAATATCACAGACCAGAGTAA PF08540 HMG_CoA_synt_C PF01154 HMG_CoA_synt_N function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring acyl groups, acyl groups converted into alkyl on transfer function hydroxymethylglutaryl-CoA synthase activity function catalytic activity process metabolism process cellular metabolism process cofactor metabolism process coenzyme metabolism process acetyl-CoA metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thioesters Thiocarboxylic Acid Esters Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic-thioester thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 2.68 ALOGPS logS -6 ALOGPS Water Solubility 3.85e-04 g/l ALOGPS logP 3.53 ChemAxon IUPAC Name (2R)-2-amino-3-(hexadecanoylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-(hexadecanoylsulfanyl)propanoic acid ChemAxon Molecular Weight 359.567 ChemAxon Monoisotopic Weight 359.249414745 ChemAxon SMILES [H][C@](N)(CSC(=O)CCCCCCCCCCCCCCC)C(O)=O ChemAxon Molecular Formula C19H37NO3S ChemAxon InChI InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1 ChemAxon InChIKey InChIKey=FRAMWPHPFIXRCP-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 102.13 ChemAxon Polarizability 45.2 ChemAxon Rotatable Bond Count 18 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.05 ChemAxon pKa (strongest basic) 8.28 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937142 PubChem Substance 99444813 PDB P1L BE0004275 Trafficking protein particle complex subunit 6A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 6A Involved in vesicle-mediated transport May play a role in vesicular transport during the biogenesis of melanosomes (By similarity) TRAPPC6A 19q13.32 Golgi apparatus, cis-Golgi network (By similarity). Endoplasmic reticulum (By similarity) None 4.93 17604.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23069 GeneCards TRAPPC6A GenBank Gene Database AF161407 GenBank Protein Database 6841228 UniProtKB O75865 UniProt Accession TPC6A_HUMAN TRAPP complex subunit 6A >Trafficking protein particle complex subunit 6A MADTVLFEFLHTEMVAELWAHDPDPGPGGQKMSLSVLEGMGFRVGQALGERLPRETLAFR EELDVLKFLCKDLWVAVFQKQMDSLRTNHQGTYVLQDNSFPLLLPMASGLQYLEEAPKFL AFTCGLLRGALYTLGIESVVTASVAALPVCKFQVVIPKS PF04051 TRAPP_Bet3 BE0003181 Trafficking protein particle complex subunit 3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 3 May play a role in vesicular transport from endoplasmic reticulum to Golgi TRAPPC3 1p34.3 Golgi apparatus None 4.58 20274.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:19942 GenAtlas TRAPPC3 GenBank Gene Database AJ224335 UniProtKB O43617 UniProt Accession TPPC3_HUMAN BET3 homolog >Trafficking protein particle complex subunit 3 MSRQANRGTESKKMSSELFTLTYGALVTQLCKDYENDEDVNKQLDKMGFNIGVRLIEDFL ARSNVGRCHDFRETADVIAKVAFKMYLGITPSITNWSPAGDEFSLILENNPLVDFVELPD NHSSLIYSNLLCGVLRGALEMVQMAVEAKFVQDTLKGDGVTEIRMRFIRRIEDNLPAGEE >543 bp ATGTCGAGGCAGGCGAACCGTGGCACCGAGAGCAAGAAAATGAGCTCTGAGCTCTTCACC CTGACCTATGGTGCCCTGGTCACCCAGCTATGTAAGGACTATGAAAATGATGAAGATGTG AATAAACAGCTGGACAAAATGGGCTTTAACATTGGAGTCCGGCTGATTGAAGATTTCTTG GCTCGGTCAAATGTTGGGAGGTGCCATGACTTTCGGGAAACTGCGGATGTCATTGCCAAG GTGGCGTTCAAGATGTACTTGGGCATCACTCCAAGCATTACTAATTGGAGCCCAGCTGGT GATGAATTCTCCCTCATTTTGGAAAATAACCCCTTGGTGGACTTTGTGGAACTTCCTGAT AACCACTCATCCCTTATTTATTCCAATCTCTTGTGTGGGGTGTTGCGGGGAGCTTTGGAG ATGGTCCAGATGGCTGTGGAGGCCAAGTTTGTCCAGGACACCCTGAAAGGAGACGGTGTG ACAGAAATCCGGATGAGATTCATCAGGCGGATTGAGGACAATCTTCCAGCTGGAGAGGAA TAA PF04051 TRAPP_Bet3 BE0004276 Trafficking protein particle complex subunit 6B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 6B Involved in vesicle-mediated transport May play a role in vesicular transport from endoplasmic reticulum to Golgi (By similarity) TRAPPC6B 14q21.1 Golgi apparatus, cis-Golgi network (By similarity). Endoplasmic reticulum (By similarity) None 8.92 17982.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23066 GeneCards TRAPPC6B GenBank Gene Database BX161510 GenBank Protein Database 28071132 UniProtKB Q86SZ2 UniProt Accession TPC6B_HUMAN >Trafficking protein particle complex subunit 6B MADEALFLLLHNEMVSGVYKSAEQGEVENGRCITKLENMGFRVGQGLIERFTKDTARFKD ELDIMKFICKDFWTTVFKKQIDNLRTNHQGIYVLQDNKFRLLTQMSAGKQYLEHASKYLA FTCGLIRGGLSNLGIKSIVTAEVSSMPACKFQVMIQKL >477 bp ATGGCGGATGAGGCGTTGTTTTTGCTTCTCCATAACGAGATGGTGTCTGGAGTGTACAAG TCCGCGGAGCAGGGGGAGGTGGAAAACGGACGATGTATTACTAAGCTGGAAAACATGGGG TTTCGAGTGGGACAAGGATTGATAGAAAGGTTTACAAAAGATACTGCAAGGTTCAAGGAT GAGTTAGATATCATGAAGTTCATTTGTAAAGATTTTTGGACTACGGTATTCAAGAAACAA ATCGACAATCTAAGGACAAATCATCAGGGCATCTATGTACTTCAGGACAACAAATTTCGC CTGCTTACTCAGATGTCTGCAGGAAAACAGTATTTAGAACATGCATCTAAGTATTTAGCA TTTACGTGTGGCTTAATCAGAGGTGGCTTATCAAACTTGGGAATAAAAAGTATTGTAACA GCTGAAGTGTCTTCAATGCCTGCTTGCAAATTTCAGGTGATGATACAGAAGCTGTAG PF04051 TRAPP_Bet3 BE0004277 Trafficking protein particle complex subunit 5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 5 Involved in vesicle-mediated transport May play a role in vesicular transport from endoplasmic reticulum to Golgi TRAPPC5 19p13.2 Golgi apparatus, cis-Golgi network (By similarity). Endoplasmic reticulum (By similarity) None 10.31 20782.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23067 GeneCards TRAPPC5 GenBank Gene Database BC042161 GenBank Protein Database 27503838 UniProtKB Q8IUR0 UniProt Accession TPPC5_HUMAN >Trafficking protein particle complex subunit 5 MEARFTRGKSALLERALARPRTEVSLSAFALLFSELVQHCQSRVFSVAELQSRLAALGRQ VGARVLDALVAREKGARRETKVLGALLFVKGAVWKALFGKEADKLEQANDDARTFYIIER EPLINTYISVPKENSTLNCASFTAGIVEAVLTHSGFPAKVTAHWHKGTTLMIKFEEAVIA RDRALEGR >567 bp ATGGAGGCGCGCTTCACGCGCGGGAAGTCGGCGCTGCTGGAGCGCGCGCTGGCGCGGCCG CGCACCGAGGTGAGCCTGAGCGCCTTCGCACTGCTGTTCTCCGAGCTGGTACAGCACTGC CAGAGCCGCGTCTTCTCCGTGGCCGAGCTGCAGTCGCGCCTGGCCGCGCTGGGCCGCCAG GTGGGCGCGCGCGTGCTGGATGCGCTGGTGGCGCGCGAAAAGGGTGCCCGGCGTGAGACC AAGGTGCTAGGCGCGTTGCTCTTCGTCAAGGGCGCCGTGTGGAAGGCGCTCTTCGGCAAG GAGGCGGACAAGCTGGAGCAGGCCAACGATGACGCGCGCACCTTCTACATCATCGAGCGC GAGCCGCTCATCAACACCTACATCTCCGTGCCCAAGGAGAACAGCACGCTCAACTGCGCC AGCTTCACGGCGGGCATCGTGGAGGCGGTGCTCACACACAGCGGCTTCCCTGCCAAGGTC ACGGCGCACTGGCACAAGGGCACCACGCTCATGATCAAGTTCGAGGAGGCAGTCATCGCT CGAGACCGGGCCCTGGAGGGCCGCTGA PF04051 TRAPP_Bet3 BE0004278 Trafficking protein particle complex subunit 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 4 Involved in protein binding May play a role in vesicular transport from endoplasmic reticulum to Golgi TRAPPC4 11q23.3 Golgi apparatus, cis-Golgi network (By similarity). Endoplasmic reticulum (By similarity) None 6.12 24339.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:19943 GeneCards TRAPPC4 GenBank Gene Database AF105025 GenBank Protein Database 6650543 UniProtKB Q9Y296 UniProt Accession TPPC4_HUMAN Hematopoietic stem/progenitor cell protein 172 Synbindin TRS23 homolog >Trafficking protein particle complex subunit 4 MAIFSVYVVNKAGGLIYQLDSYAPRAEAEKTFSYPLDLLLKLHDERVLVAFGQRDGIRVG HAVLAINGMDVNGRYTADGKEVLEYLGNPANYPVSIRFGRPRLTSNEKLMLASMFHSLFA IGSQLSPEQGSSGIEMLETDTFKLHCYQTLTGIKFVVLADPRQAGIDSLLRKIYEIYSDF ALKNPFYSLEMPIRCELFDQNLKLALEVAEKAGTFGPGS >660 bp ATGGCGATTTTTAGTGTGTATGTGGTGAACAAAGCTGGCGGCTTGATTTACCAGTTGGAC AGCTACGCGCCACGGGCTGAGGCTGAGAAAACTTTCAGTTATCCGCTGGATCTGCTGCTC AAGCTACACGATGAGCGTGTGTTGGTTGCTTTCGGCCAGCGGGACGGCATCCGAGTGGGT CATGCAGTGCTGGCCATCAATGGCATGGACGTGAATGGCAGGTACACGGCCGACGGGAAA GAGGTGCTGGAGTATCTGGGTAACCCTGCTAATTACCCGGTGTCCATTCGATTTGGCCGG CCCCGCCTCACTTCTAATGAGAAGCTTATGCTGGCCTCCATGTTCCACTCGCTCTTTGCC ATCGGTTCCCAGCTGTCTCCTGAACAGGGAAGCTCAGGCATTGAGATGCTGGAGACAGAC ACATTCAAATTGCACTGCTACCAGACACTGACAGGGATCAAGTTTGTGGTTCTAGCAGAT CCTAGGCAAGCTGGAATAGATTCTCTTCTCCGAAAGATTTATGAGATTTACTCAGACTTT GCCCTCAAGAATCCATTCTATTCCTTAGAAATGCCTATCAGGTGTGAGCTCTTTGACCAG AACCTGAAGCTAGCTCTGGAGGTGGCAGAGAAGGCTGGAACTTTTGGACCTGGGTCATAG PF04099 Sybindin component intracellular membrane-bound organelle component Golgi apparatus component Golgi cis-face component organelle component membrane-bound organelle process vesicle-mediated transport process Golgi vesicle transport process ER to Golgi transport process physiological process process cellular physiological process process transport BE0004279 Trafficking protein particle complex subunit 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trafficking protein particle complex subunit 1 Involved in ER to Golgi vesicle-mediated transport May play a role in vesicular transport from endoplasmic reticulum to Golgi TRAPPC1 17p13.1 Golgi apparatus, cis-Golgi network (By similarity). Endoplasmic reticulum (By similarity) None 9.47 16831.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:19894 GeneCards TRAPPC1 GenBank Gene Database BC032717 GenBank Protein Database 21619196 UniProtKB Q9Y5R8 UniProt Accession TPPC1_HUMAN BET5 homolog Multiple myeloma protein 2 MUM-2 >Trafficking protein particle complex subunit 1 MTVHNLYLFDRNGVCLHYSEWHRKKQAGIPKEEEYKLMYGMLFSIRSFVSKMSPLDMKDG FLAFQTSRYKLHYYETPTGIKVVMNTDLGVGPIRDVLHHIYSALYVELVVKNPLCPLGQT VQSELFRSRLDSYVRSLPFFSARAG >438 bp ATGACTGTCCACAACCTGTACCTGTTTGACCGGAATGGAGTGTGTCTGCACTACAGCGAA TGGCACCGCAAGAAGCAAGCAGGGATTCCCAAGGAGGAGGAGTATAAGCTGATGTACGGG ATGCTCTTCTCTATCCGCTCGTTTGTCAGCAAGATGTCCCCGCTAGACATGAAGGATGGC TTCCTGGCCTTCCAAACTAGCCGTTACAAACTCCATTACTACGAGACGCCCACTGGGATC AAAGTTGTCATGAATACTGACTTGGGCGTGGGACCCATCCGAGATGTGCTGCACCACATC TACAGTGCGCTGTATGTGGAGCTGGTGGTGAAGAATCCCCTGTGCCCGCTGGGCCAAACT GTGCAAAGTGAGCTCTTTCGCTCCCGACTGGACTCCTATGTTCGCTCTCTGCCCTTCTTC TCCGCCCGGGCTGGCTGA PF04099 Sybindin component organelle component membrane-bound organelle component intracellular membrane-bound organelle component Golgi apparatus component Golgi cis-face process transport process vesicle-mediated transport process Golgi vesicle transport process ER to Golgi transport process physiological process process cellular physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thioethers Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine thioether primary amine amine primary aliphatic amine organonitrogen compound logP -2.9 ALOGPS logS -1.7 ALOGPS Water Solubility 4.45e+00 g/l ALOGPS logP -4.6 ChemAxon IUPAC Name (2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid ChemAxon Molecular Weight 230.306 ChemAxon Monoisotopic Weight 230.039498326 ChemAxon SMILES N[C@@H](CSCCS(N)(O)O)C(O)=O ChemAxon Molecular Formula C5H14N2O4S2 ChemAxon InChI InChI=1S/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 ChemAxon InChIKey InChIKey=YTCWCYHVPRUAOX-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 129.8 ChemAxon Refractivity 52.73 ChemAxon Polarizability 22.83 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.87 ChemAxon pKa (strongest basic) 9.98 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5289344 PubChem Substance 46507249 PDB SDC BE0000286 Arginase-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arginase-1 Amino acid transport and metabolism ARG1 6q23 Cytoplasm None 7.25 34735.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:663 GenAtlas ARG1 GeneCards ARG1 GenBank Gene Database M14502 GenBank Protein Database 178995 UniProtKB P05089 UniProt Accession ARGI1_HUMAN EC 3.5.3.1 Liver-type arginase Type I arginase >Arginase-1 MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPN DSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGV IWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLR DVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSF TPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAIT LACFGLAREGNHKPIDYLNPPK >969 bp ATGAGCGCCAAGTCCAGAACCATAGGGATTATTGGAGCTCCTTTCTCAAAGGGACAGCCA CGAGGAGGGGTGGAAGAAGGCCCTACAGTATTGAGAAAGGCTGGTCTGCTTGAGAAACTT AAAGAACAAGAGTGTGATGTGAAGGATTATGGGGACCTGCCCTTTGCTGACATCCCTAAT GACAGTCCCTTTCAAATTGTGAAGAATCCAAGGTCTGTGGGAAAAGCAAGCGAGCAGCTG GCTGGCAAGGTGGCACAAGTCAAGAAGAACGGAAGAATCAGCCTGGTGCTGGGCGGAGAC CACAGTTTGGCAATTGGAAGCATCTCTGGCCATGCCAGGGTCCACCCTGATCTTGGAGTC ATCTGGGTGGATGCTCACACTGATATCAACACTCCACTGACAACCACAAGTGGAAACTTG CATGGACAACCTGTATCTTTCCTCCTGAAGGAACTAAAAGGAAAGATTCCCGATGTGCCA GGATTCTCCTGGGTGACTCCCTGTATATCTGCCAAGGATATTGTGTATATTGGCTTGAGA GACGTGGACCCTGGGGAACACTACATTTTGAAAACTCTAGGCATTAAATACTTTTCAATG ACTGAAGTGGACAGACTAGGAATTGGCAAGGTGATGGAAGAAACACTCAGCTATCTACTA GGAAGAAAGAAAAGGCCAATTCATCTAAGTTTTGATGTTGACGGACTGGACCCATCTTTC ACACCAGCTACTGGCACACCAGTCGTGGGAGGTCTGACATACAGAGAAGGTCTCTACATC ACAGAAGAAATCTACAAAACAGGGCTACTCTCAGGATTAGATATAATGGAAGTGAACCCA TCCCTGGGGAAGACACCAGAAGAAGTAACTCGAACAGTGAACACAGCAGTTGCAATAACC TTGGCTTGTTTCGGACTTGCTCGGGAGGGTAATCACAAGCCTATTGACTACCTTAACCCA CCTAAGTAA PF00491 Arginase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines function arginase activity function catalytic activity process metabolism process urea cycle intermediate metabolism process arginine metabolism process arginine catabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thioethers Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine thioether primary amine amine primary aliphatic amine organonitrogen compound logP 0.99 ALOGPS logS -4 ALOGPS Water Solubility 2.63e-02 g/l ALOGPS logP 1.04 ChemAxon IUPAC Name (2R)-2-amino-3-(nonylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-amino-3-(nonylsulfanyl)propanoic acid ChemAxon Molecular Weight 247.397 ChemAxon Monoisotopic Weight 247.160599739 ChemAxon SMILES [H][C@](N)(CSCCCCCCCCC)C(O)=O ChemAxon Molecular Formula C12H25NO2S ChemAxon InChI InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1 ChemAxon InChIKey InChIKey=NYQGIUKEPYHDNY-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 69.8 ChemAxon Polarizability 30.63 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.51 ChemAxon pKa (strongest basic) 9.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937099 PubChem Substance 99444320 PDB GT9 BE0000814 Glutathione S-transferase P Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase P Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTP1 11q13 None 5.3 23225.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4638 GenAtlas GSTP1 GeneCards GSTP1 GenBank Gene Database M24485 GenBank Protein Database 31946 UniProtKB P09211 UniProt Accession GSTP1_HUMAN EC 2.5.1.18 GST class-pi GSTP1-1 >Glutathione S-transferase P PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDL TLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVK ALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYV GRLSARPKLKAFLASPEYVNLPINGNGKQ >633 bp ATGCCGCCCTACACCGTGGTCTATTTCCCAGTTCGAGGCCGCTGCGCGGCCCTGCGCATG CTGCTGGCAGATCAGGGCCAGAGCTGGAAGGAGGAGGTGGTGACCGTGGAGACGTGGCAG GAGGGCTCACTCAAAGCCTCCTGCCTATACGGGCAGCTCCCCAAGTTCCAGGACGGAGAC CTCACCCTGTACCAGTCCAATACCATCCTGCGTCACCTGGGCCGCACCCTTGGGCTCTAT GGGAAGGACCAGCAGGAGGCAGCCCTGGTGGACATGGTGAATGACGGCGTGGAGGACCTC CGCTGCAAATACATCTCCCTCATCTACACCAACTATGAGGCGGGCAAGGATGACTATGTG AAGGCACTGCCCGGGCAACTGAAGCCTTTTGAGACCCTGCTGTCCCAGAACCAGGGAGGC AAGACCTTCATTGTGGGAGACCAGATCTCCTTCGCTGACTACAACCTGCTGGACTTGCTG CTGATCCATGAGGTCCTAGCCCCTGGCTGCCTGGATGCGTTCCCCCTGCTCTCAGCATAT GTGGGGCGCCTCAGCGCCCGGCCCAAGCTCAAGGCCTTCCTGGCCTCCCCTGAGTACGTG AACCTCCCCATCAATGGCAACGGGAAACAGTGA PF00043 GST_C PF02798 GST_N function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity function catalytic activity process metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Thiophene Carboxylic Acids Thiopyrans Dicarboxylic Acids and Derivatives Aminothiophenes Secondary Carboxylic Acid Amides Thioethers Enolates Carboxylic Acids Polyamines thiophene carboxylic acid thiophene carboxylic acid or derivative aminothiophene dicarboxylic acid derivative thiopyran thiophene carboxamide group secondary carboxylic acid amide thioether enolate polyamine carboxylic acid amine organonitrogen compound logP 0.68 ALOGPS logS -3.7 ALOGPS Water Solubility 5.30e-02 g/l ALOGPS logP 2.36 ChemAxon IUPAC Name 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid ChemAxon Traditional IUPAC Name 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid ChemAxon Molecular Weight 287.312 ChemAxon Monoisotopic Weight 286.992213783 ChemAxon SMILES OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CSCC2)S1 ChemAxon Molecular Formula C10H9NO5S2 ChemAxon InChI InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16) ChemAxon InChIKey InChIKey=ZPDVRWNOCOREGF-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 103.7 ChemAxon Refractivity 67.03 ChemAxon Polarizability 26.65 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.98 ChemAxon pKa (strongest basic) -7.4 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1521 PubChem Substance 46505435 ChemSpider 1467 PDB COL BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Amino Fatty Acids Polyols Polyamines Carboxylic Acids Dialkylamines Enolates Monoalkylamines polyol secondary aliphatic amine enolate polyamine carboxylic acid secondary amine amine primary amine primary aliphatic amine organonitrogen compound logP -2.8 ALOGPS logS -1.7 ALOGPS Water Solubility 5.25e+00 g/l ALOGPS logP -5.4 ChemAxon IUPAC Name (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid ChemAxon Traditional IUPAC Name saccharopine ChemAxon Molecular Weight 276.2863 ChemAxon Monoisotopic Weight 276.132136382 ChemAxon SMILES N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O ChemAxon Molecular Formula C11H20N2O6 ChemAxon InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 ChemAxon InChIKey InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N ChemAxon Polar Surface Area (PSA) 149.95 ChemAxon Refractivity 63.95 ChemAxon Polarizability 28.14 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.44 ChemAxon pKa (strongest basic) 10.89 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 160556 PubChem Substance 46505056 PDB SHR SMP00719 2-aminoadipic 2-oxoadipic aciduria DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q92947 Q96HY7 P36957 P09622 SMP00186 Glutaric Aciduria Type III DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 SMP00037 Lysine Degradation DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 SMP00571 Pyridoxine dependency with seizures DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 SMP00527 Hyperlysinemia I, Familial DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 SMP00239 Saccharopinuria/Hyperlysinemia II DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 SMP00528 Hyperlysinemia II or Saccharopinuria DB00142 L-Glutamic Acid DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid Q9UDR5 P49419 Q8N5Z0 P30084 Q16836 P24752 P52569 Q9BXI2 Q9P0Z9 Q02218 P36957 P09622 Q92947 BE0000073 Alpha-aminoadipic semialdehyde synthase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Alpha-aminoadipic semialdehyde synthase, mitochondrial Amino acid transport and metabolism Bifunctional enzyme that catalyzes the first two steps in lysine degradation. The N-terminal and the C-terminal contain lysine-ketoglutarate reductase and saccharopine dehydrogenase activity, respectively AASS 7q31.3 Mitochondrion None 6.62 102133.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:17366 GenAtlas AASS GeneCards AASS GenBank Gene Database AF229180 GenBank Protein Database 7264724 UniProtKB Q9UDR5 UniProt Accession AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial precursor EC 1.5.1.8 EC 1.5.1.9 LKR LKR/SDH LOR Saccharopine dehydrogenase >Alpha-aminoadipic semialdehyde synthase, mitochondrial precursor MLQVHRTGLGRLGVSLSKGLHHKAVLAVRREDVNAWERRAPLAPKHIKGITNLGYKVLIQ PSNRRAIHDKDYVKAGGILQEDISEACLILGVKRPPEEKLMSRKTYAFFSHTIKAQEANM GLLDEILKQEIRLIDYEKMVDHRGVRVVAFGQWAGVAGMINILHGMGLRLLALGHHTPFM HIGMAHNYRNSSQAVQAVRDAGYEISLGLMPKSIGPLTFVFTGTGNVSKGAQAIFNELPC EYVEPHELKEVSQTGDLRKVYGTVLSRHHHLVRKTDAVYDPAEYDKHPERYISRFNTDIA PYTTCLINGIYWEQNTPRLLTRQDAQSLLAPGKFSPAGVEGCPALPHKLVAICDISADTG GSIEFMTECTTIEHPFCMYDADQHIIHDSVEGSGILMCSIDNLPAQLPIEATECFGDMLY PYVEEMILSDATQPLESQNFSPVVRDAVITSNGTLPDKYKYIQTLRESRERAQSLSMGTR RKVLVLGSGYISEPVLEYLSRDGNIEITVGSDMKNQIEQLGKKYNINPVSMDICKQEEKL GFLVAKQDLVISLLPYVLHPLVAKACITNKVNMVTASYITPALKELEKSVEDAGITIIGE LGLDPGLDHMLAMETIDKAKEVGATIESYISYCGGLPAPEHSNNPLRYKFSWSPVGVLMN VMQSATYLLDGKVVNVAGGISFLDAVTSMDFFPGLNLEGYPNRDSTKYAEIYGISSAHTL LRGTLRYKGYMKALNGFVKLGLINREALPAFRPEANPLTWKQLLCDLVGISPSSEHDVLK EAVLKKLGGDNTQLEAAEWLGLLGDEQVPQAESILDALSKHLVMKLSYGPEEKDMIVMRD SFGIRHPSGHLEHKTIDLVAYGDINGFSAMAKTVGLPTAMAAKMLLDGEIGAKGLMGPFS KEIYGPILERIKAEGIIYTTQSTIKP >2781 bp ATGCTGCAAGTACATAGGACTGGACTGGGCAGGCTGGGGGTCAGCCTCTCCAAGGGTCTT CACCACAAAGCTGTGTTGGCCGTCCGGAGGGAGGATGTGAACGCCTGGGAGAGAAGGGCC CCGCTAGCTCCCAAGCACATCAAAGGCATCACCAATCTGGGATACAAGGTCTTGATACAG CCTTCGAATCGGCGGGCCATTCATGATAAGGACTATGTCAAAGCTGGTGGCATTCTTCAG GAGGATATTTCTGAAGCTTGTCTAATTTTAGGAGTTAAAAGACCTCCAGAGGAAAAATTA ATGTCCAGGAAGACTTATGCATTTTTCTCCCACACAATAAAAGCTCAGGAGGCCAATATG GGCTTGTTGGATGAGATTCTAAAACAGGAAATTCGCCTTATTGATTATGAGAAAATGGTG GATCATAGAGGAGTACGGGTAGTGGCATTTGGACAGTGGGCTGGTGTGGCAGGAATGATC AACATTTTACATGGAATGGGTTTAAGGCTCCTTGCTTTGGGACATCACACACCTTTTATG CACATTGGCATGGCTCATAACTACAGGAATAGCAGTCAGGCTGTGCAAGCTGTCCGTGAT GCTGGCTATGAAATATCTTTGGGTTTGATGCCTAAGTCAATAGGACCCTTAACATTTGTG TTCACAGGAACTGGTAATGTTTCTAAGGGAGCCCAAGCAATCTTTAATGAGCTACCTTGT GAATATGTGGAGCCCCATGAATTAAAAGAAGTTTCCCAAACTGGAGACCTCAGAAAAGTG TATGGGACGGTGTTAAGTCGTCATCATCATCTTGTCAGGAAAACAGATGCTGTGTATGAT CCTGCAGAGTATGACAAACATCCGGAGCGCTACATAAGTCGTTTTAATACTGATATTGCA CCCTATACAACTTGCTTAATTAATGGAATCTACTGGGAACAAAACACTCCTCGCCTCCTA ACCCGCCAAGATGCTCAGAGTCTCCTGGCTCCGGGCAAGTTCTCACCTGCTGGTGTGGAA GGCTGCCCTGCATTACCACACAAACTCGTGGCAATATGTGACATTTCAGCTGACACAGGA GGGTCTATAGAGTTTATGACTGAGTGTACAACAATAGAGCATCCCTTTTGCATGTATGAT GCAGACCAGCATATTATTCATGACAGTGTTGAAGGCTCGGGGATCCTGATGTGTTCCATT GACAATTTGCCGGCACAGCTCCCAATTGAAGCTACAGAATGCTTTGGAGACATGCTTTAC CCTTATGTTGAAGAAATGATATTATCAGACGCGACACAGCCTCTTGAAAGTCAGAATTTT TCTCCTGTGGTGAGAGATGCAGTGATTACATCCAACGGTACATTACCTGATAAATATAAA TATATCCAGACACTCCGGGAGAGCAGGGAACGTGCTCAGTCACTTTCAATGGGCACCAGG AGAAAGGTTTTGGTTCTTGGATCTGGCTACATATCTGAGCCTGTATTAGAATATTTATCA AGAGATGGCAATATAGAAATAACAGTAGGATCTGACATGAAGAATCAAATTGAACAGTTA GGCAAGAAATATAATATTAATCCTGTTAGCATGGACATTTGTAAACAAGAAGAGAAGCTG GGCTTCTTGGTGGCAAAACAGGATCTTGTCATCAGCTTGTTGCCTTATGTATTGCACCCT CTTGTGGCCAAGGCCTGCATCACAAACAAAGTTAACATGGTCACTGCAAGCTACATCACA CCAGCACTAAAAGAATTGGAAAAGAGTGTGGAAGATGCTGGCATCACAATCATTGGTGAA TTGGGATTGGACCCTGGTCTGGATCACATGTTAGCAATGGAAACAATAGATAAAGCCAAG GAAGTGGGAGCCACGATTGAATCATATATTTCCTACTGTGGTGGGCTTCCAGCCCCTGAA CATTCAAACAATCCATTGAGATATAAATTTAGCTGGAGTCCAGTGGGAGTTTTGATGAAT GTAATGCAGTCTGCCACCTATCTGCTCGATGGAAAGGTTGTGAATGTTGCAGGAGGCATC TCCTTTCTTGATGCCGTTACGTCCATGGATTTTTTTCCAGGATTAAATTTGGAAGGCTAT CCTAACAGAGACAGTACGAAATATGCTGAGATTTATGGCATTTCTTCTGCTCACACTTTG TTGCGGGGGACACTGAGATATAAGGGATATATGAAAGCTTTGAATGGATTTGTAAAATTA GGTCTTATAAACAGAGAAGCGCTTCCTGCCTTTAGACCTGAGGCCAACCCTCTCACCTGG AAACAACTCCTCTGTGACCTAGTTGGGATTTCACCCTCCTCTGAGCATGATGTGTTGAAG GAAGCTGTTCTTAAGAAACTAGGAGGAGACAATACCCAGTTGGAGGCTGCTGAATGGTTG GGCTTACTTGGGGATGAACAAGTTCCTCAGGCAGAGTCCATTCTGGATGCCCTCTCCAAG CATTTGGTCATGAAGCTTTCCTATGGTCCTGAAGAAAAAGATATGATTGTGATGAGAGAC AGCTTTGGAATCAGACATCCTTCTGGACATTTAGAACATAAAACGATTGATCTTGTGGCT TATGGGGACATCAATGGCTTTTCAGCCATGGCTAAAACCGTGGGGTTACCCACCGCCATG GCAGCCAAAATGTTGCTTGATGGTGAAATTGGAGCCAAAGGCCTAATGGGGCCCTTTTCA AAGGAGATCTATGGACCAATATTGGAGCGAATTAAAGCAGAAGGCATTATATATACTACA CAGAGTACAATTAAACCATAA PF01262 AlaDh_PNT_C PF05222 AlaDh_PNT_N PF03435 Saccharop_dh function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Amino Fatty Acids Polyols Polyamines Carboxylic Acids Dialkylamines Enolates Monoalkylamines polyol secondary aliphatic amine enolate polyamine carboxylic acid secondary amine amine primary amine primary aliphatic amine organonitrogen compound logP -3.1 ALOGPS logS -1.6 ALOGPS Water Solubility 6.37e+00 g/l ALOGPS logP -5.6 ChemAxon IUPAC Name 2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid ChemAxon Traditional IUPAC Name 2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid ChemAxon Molecular Weight 248.2331 ChemAxon Monoisotopic Weight 248.100836254 ChemAxon SMILES N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O ChemAxon Molecular Formula C9H16N2O6 ChemAxon InChI InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1 ChemAxon InChIKey InChIKey=XINFXVVRMYBFMI-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 149.95 ChemAxon Refractivity 54.65 ChemAxon Polarizability 24.04 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.082 ChemAxon pKa (strongest basic) 11.58 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754065 PubChem Substance 46504965 ChemSpider 3675096 PDB LLY BE0001350 Transaldolase B Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Transaldolase B Carbohydrate transport and metabolism Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway talB Cytoplasm (Probable) None 4.84 35220.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24050206 UniProtKB P0A872 UniProt Accession TALB_SHIFL EC 2.2.1.2 >Transaldolase B MTDKLTSLRQYTTVVADTGDIAAMKLYQPQDATTNPSLILNAAQIPEYRKLIDDAVAWAK QQSNDRAQQIVDATDKLAVNIGLEILKLVPGRISTEVDARLSYDTEASIAKAKRLIKLYN DAGISNDRILIKLASTWQGIRAAEQLEKEGINCNLTLLFSFAQARACAEAGVFLISPFVG RILDWYKANTDKKEYAPAEDPGVVSVSEIYQYYKEHGYETVVMGASFRNIGEILELAGCD RLTIAPALLKELAESEGAIERKLSYTGEVKARPARITESEFLWQHNQDPMAVDKLAEGIR KFAIDQEKLEKMIGDLL >954 bp ATGACGGACAAATTGACCTCCCTTCGTCAGTACACCACCGTAGTGGCCGACACTGGGGAC ATCGCGGCAATGAAGCTGTATCAACCGCAGGATGCCACAACCAACCCTTCTCTCATTCTT AACGCAGCGCAGATTCCGGAATACCGTAAGTTGATTGATGATGCTGTCGCCTGGGCGAAA CAGCAGAGCAACGATCGCGCGCAGCAGATCGTGGACGCGACCGACAAACTGGCAGTAAAT ATTGGTCTGGAAATCCTGAAACTGGTTCCGGGCCGTATCTCAACTGAAGTTGATGCGCGT CTTTCCTATGACACTGAAGCGTCAATTGCGAAAGCAAAACGCCTGATCAAACTCTACAAC GATGCAGGTATTAGCAACGATCGTATTCTGATCAAACTGGCTTCTACCTGGCAGGGTATC CGTGCTGCAGAACAGCTGGAAAAAGAAGGTATCAACTGTAACCTGACCCTGCTGTTCTCC TTCGCTCAGGCTCGTGCTTGTGCGGAGGCGGGCGTGTTCCTGATCTCGCCGTTTGTTGGC CGTATTCTTGACTGGTACAAAGCGAATACCGATAAGAAAGAGTACGCTCCGGCAGAAGAT CCGGGCGTGGTTTCTGTATCTGAAATCTACCAGTACTACAAAGAGCACGGTTATGAAACC GTGGTTATGGGCGCAAGCTTCCGTAACATCGGCGAAATTCTGGAACTGGCAGGCTGTGAC CGTCTGACCATCGCACCGGCACTGCTGAAAGAGCTGGCGGAGAGCGAAGGGGCTATCGAA CGTAAACTGTCTTACACCGGCGAAGTGAAAGCGCGTCCGGCGCGTATCACTGAGTCCGAG TTCCTGTGGCAGCACAACCAGGATCCAATGGCAGTAGATAAACTGGCGGAAGGTATCCGT AAGTTTGCTATTGACCAGGAAAAACTGGAAAAAATGATCGGCGATCTGCTGTAA PF00923 Transaldolase component cell component intracellular component cytoplasm function transferase activity function transaldolase activity function transferase activity, transferring aldehyde or ketonic groups function catalytic activity process metabolism process hexose metabolism process cellular metabolism process glucose metabolism process macromolecule metabolism process glucose catabolism process pentose-phosphate shunt process carbohydrate metabolism process physiological process process alcohol metabolism process monosaccharide metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Amino Fatty Acids Polyols Polyamines Carboxylic Acids Enolates Monoalkylamines polyol enolate polyamine carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP -3 ALOGPS logS -0.93 ALOGPS Water Solubility 2.25e+01 g/l ALOGPS logP -3.6 ChemAxon IUPAC Name (1S)-1-aminopropane-1,3,3-tricarboxylic acid ChemAxon Traditional IUPAC Name (1S)-1-aminopropane-1,3,3-tricarboxylic acid ChemAxon Molecular Weight 191.1388 ChemAxon Monoisotopic Weight 191.042987025 ChemAxon SMILES N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O ChemAxon Molecular Formula C6H9NO6 ChemAxon InChI InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 ChemAxon InChIKey InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 137.92 ChemAxon Refractivity 37.58 ChemAxon Polarizability 16.25 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.48 ChemAxon pKa (strongest basic) 9.54 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 104625 PubChem Substance 46505246 PDB CGU BE0000048 Prothrombin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process hemostasis process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process BE0000724 Osteocalcin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Osteocalcin Involved in calcium ion binding Constitutes 1-2% of the total bone protein. It binds strongly to apatite and calcium BGLAP 1q25-q31 Secreted protein None 7.18 10963.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1043 GenAtlas BGLAP GeneCards BGLAP GenBank Gene Database X53698 GenBank Protein Database 36093 UniProtKB P02818 UniProt Accession OSTCN_HUMAN BGP Bone Gla-protein Gamma-carboxyglutamic acid-containing protein Osteocalcin precursor >Osteocalcin precursor MRALTLLALLALAALCIAGQAGAKPSGAESSKGAAFVSKQEGSEVVKRPRRYLYQWLGAP VPYPDPLEPRREVCELNPDCDELADHIGFQEAYRRFYGPV >303 bp ATGAGAGCCCTCACACTCCTCGCCCTATTGGCCCTGGCCGCACTTTGCATCGCTGGCCAG GCAGGTGCGAAGCCCAGCGGTGCAGAGTCCAGCAAAGGTGCAGCCTTTGTGTCCAAGCAG GAGGGCAGCGAGGTAGTGAAGAGACCCAGGCGCTACCTGTATCAATGGCTGGGAGCCCCA GTCCCCTACCCGGATCCCCTGGAGCCCAGGAGGGAGGTGTGTGAGCTCAATCCGGACTGT GACGAGTTGGCTGACCACATCGGCTTTCAGGAGGCCTATCGGCGCTTCTACGGCCCGGTC TAG PF00594 Gla component extracellular region function cation binding function calcium ion binding function binding function ion binding process regulation of biological process process regulation of physiological process process regulation of organismal physiological process process regulation of bone remodeling process regulation of ossification process regulation of bone mineralization BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation process metabolism "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Fatty Acid Esters Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Carboxylic Acid Esters Ethers Polyamines Carboxylic Acids Enolates Monoalkylamines succinic_acid fatty acid ester carboxylic acid ester polyol carboxylic acid enolate polyamine ether primary aliphatic amine primary amine amine organonitrogen compound logP -3.4 ALOGPS logS -0.96 ALOGPS Water Solubility 2.09e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid ChemAxon Molecular Weight 191.1388 ChemAxon Monoisotopic Weight 191.042987025 ChemAxon SMILES N[C@@H](CC(=O)OCC(O)=O)C(O)=O ChemAxon Molecular Formula C6H9NO6 ChemAxon InChI InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1 ChemAxon InChIKey InChIKey=VYJCBTPDYBSANG-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 126.92 ChemAxon Refractivity 37.39 ChemAxon Polarizability 16.43 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.51 ChemAxon pKa (strongest basic) 8.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753844 PubChem Substance 46505968 PDB ASB BE0001613 (S)-2-haloacid dehalogenase Xanthobacter autotrophicus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown (S)-2-haloacid dehalogenase Involved in haloacid dehalogenase activity Catalyzes the hydrolytic dehalogenation of small L-2- haloalkanoic acids to yield the corresponding D-2-hydroxyalkanoic acids. Active with 2-halogenated carboxylic acids and converts only the L-isomer of 2-chloropropionic acid with inversion of configuration to produce D-lactate dhlB Cytoplasmic None 4.71 27470.0 Xanthobacter autotrophicus GenBank Gene Database M81691 GenBank Protein Database 155350 UniProtKB Q60099 UniProt Accession HAD_XANAU 2-haloalkanoic acid dehalogenase EC 3.8.1.2 Halocarboxylic acid halidohydrolase L-2-haloacid dehalogenase >(S)-2-haloacid dehalogenase MIKAVVFDAYGTLFDVQSVADATERAYPGRGEYITQVWRQKQLEYSWLRALMGRYADFWG VTREALAYTLGTLGLEPDESFLADMAQAYNRLTPYPDAAQCLAELAPLKRAILSNGAPDM LQALVANAGLTDSFDAVISVDAKRVFKPHPDSYALVEEVLGVTPAEVLFVSSNGFDVGGA KNFGFSVARVARLSQEALARELVSGTIAPLTMFKALRMREETYAEAPDFVVPALGDLPRL VRGMAGAHLAPAV >762 bp ATGATCAAGGCAGTCGTGTTCGACGCTTACGGTACGCTCTTCGACGTCCAGTCGGTGGCC GACGCCACCGAGCGGGCGTATCCAGGCCGGGGCGAGTACATCACGCAGGTCTGGCGGCAG AAGCAGCTGGAATACAGCTGGCTCCGCGCGCTGATGGGGCGCTATGCCGACTTTTGGGGC GTCACGCGGGAAGCGCTGGCCTATACCCTCGGAACGCTGGGGCTGGAGCCGGACGAGTCC TTCCTCGCCGGGATGGCGCAGGCCTACAACCGCCTCACGCCCTATCCGGACGCCGCGCAA TGCCTCGCGGAGCTGGCGCCCCTCAAGCGCGCCATCCTCTCCAACGGCGCGCCCGACATG CTGCAGGCGCTCGTGGCCAATGCGGGCCTGACGGACAGCTTCGATGCCGTCATCAGCGTC GATGCCAAGCGCGTGTTCAAGCCTCATCCCGACTCCTACGCGCTGGTGGAGGAGGTACTA GGCGTGACGCCCGCGGAGGTGCTGTTCGTGTCCTCCAACGGCTTCGACGTCGGCGGCGCG AAGAATTTCGGCTTCAGCGTCGCCCGGGTCGCGCGCCTGTCGCAGGAGGCGCTGGCGCGC GAACTCGTCTCGGGTACCATCGCGCCCCTGACCATGTTCAAGGCGCTGAGGATGCGGGAA GAAACCTATGCGGAGGCGCCTGATTTCGTGGTGCCCGCCCTTGGCGACCTGCCGCGGCTG GTTCGCGGGATGGCCGGCGCTCATCTCGCACCAGCGGTGTGA PF00702 Hydrolase function hydrolase activity function hydrolase activity, acting on acid halide bonds function hydrolase activity, acting on acid halide bonds, in C-halide compounds function catalytic activity process metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues o-Bromophenols m-Bromophenols Phenol Ethers Alkyl Aryl Ethers Bromobenzenes Thiazolidinethiones Thiazolidinones Aryl Bromides Tertiary Carboxylic Acid Amides Tertiary Amines Organic Thiocarbonic Acid Derivatives Polyols Enols Carboxylic Acids Enolates Polyamines Organobromides 3-bromophenol 2-bromophenol 2-halophenol 3-halophenol phenol ether bromobenzene phenol derivative alkyl aryl ether thiazolidinethione aryl halide benzene thiazolidinone aryl bromide tertiary carboxylic acid amide thiazolidine tertiary amine carboxamide group polyol thiocarbonic acid derivative enolate carboxylic acid ether enol polyamine organohalogen organobromide organonitrogen compound amine logP 4.14 ALOGPS logS -4.9 ALOGPS Water Solubility 6.71e-03 g/l ALOGPS logP 3.97 ChemAxon IUPAC Name 2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid ChemAxon Traditional IUPAC Name [(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid ChemAxon Molecular Weight 499.195 ChemAxon Monoisotopic Weight 496.860189205 ChemAxon SMILES [H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O ChemAxon Molecular Formula C14H13Br2NO5S2 ChemAxon InChI InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1 ChemAxon InChIKey InChIKey=ABQHPGHMYXJJIV-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 87.07 ChemAxon Refractivity 102.06 ChemAxon Polarizability 40.06 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.3 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 24860533 PubChem Substance 99443469 PDB 322 BE0003771 DNA polymerase III subunit beta Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA polymerase III subunit beta Replication, recombination and repair DNA polymerase III is a complex, multichain enzyme responsible for most of the replicative synthesis in bacteria. This DNA polymerase also exhibits 3' to 5' exonuclease activity. The beta chain is required for initiation of replication once it is clamped onto DNA, it slides freely (bidirectional and ATP- independent) along duplex DNA dnaN Cytoplasm None 5.05 40586.3 Escherichia coli (strain K12) GeneCards dnaN GenBank Gene Database J01602 GenBank Protein Database 145759 UniProtKB P0A988 UniProt Accession DPO3B_ECOLI >DNA polymerase III subunit beta MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALV QPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLD DWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVC SMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGR FPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQE EAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYV VMPMRL >1404 bp ACTTTTGTTCGAGTGGAGTCCGCCGTGTCACTTTCGCTTTGGCAGCAGTGTCTTGCCCGA TTGCAGGATGAGTTACCAGCCACAGAATTCAGTATGTGGATACGCCCATTGCAGGCGGAA CTGAGCGATAACACGCTGGCCCTGTACGCGCCAAACCGTTTTGTCCTCGATTGGGTACGG GACAAGTACCTTAATAATATCAATGGACTGCTAACCAGTTTCTGCGGAGCGGATGCCCCA CAGCTGCGTTTTGAAGTCGGCACCAAACCGGTGACGCAAACGCCACAAGCGGCAGTGACG AGCAACGTCGCGGCCCCTGCACAGGTGGCGCAAACGCAGCCGCAACGTGCTGCGCCTTCT ACGCGCTCAGGTTGGGATAACGTCCCGGCCCCGGCAGAACCGACCTATCGTTCTAACGTA AACGTCAAACACACGTTTGATAACTTCGTTGAAGGTAAATCTAACCAACTGGCGCGCGCG GCGGCTCGCCAGGTGGCGGATAACCCTGGCGGTGCCTATAACCCGTTGTTCCTTTATGGC GGCACGGGTCTGGGTAAAACTCACCTGCTGCATGCGGTGGGTAACGGCATTATGGCGCGC AAGCCGAATGCCAAAGTGGTTTATATGCACTCCGAGCGCTTTGTTCAGGACATGGTTAAA GCCCTGCAAAACAACGCGATCGAAGAGTTTAAACGCTACTACCGTTCCGTAGATGCACTG CTGATCGACGATATTCAGTTTTTTGCTAATAAAGAACGATCTCAGGAAGAGTTTTTCCAC ACCTTCAACGCCCTGCTGGAAGGTAATCAACAGATCATTCTCACCTCGGATCGCTATCCG AAAGAGATCAACGGCGTTGAGGATCGTTTGAAATCCCGCTTCGGTTGGGGACTGACTGTG GCGATCGAACCGCCAGAGCTGGAAACCCGTGTGGCGATCCTGATGAAAAAGGCCGACGAA AACGACATTCGTTTGCCGGGCGAAGTGGCGTTCTTTATCGCCAAGCGTCTACGATCTAAC GTACGTGAGCTGGAAGGGGCGCTGAACCGCGTCATTGCCAATGCCAACTTTACCGGACGG GCGATCACCATCGACTTCGTGCGTGAGGCGCTGCGCGACTTGCTGGCATTGCAGGAAAAA CTGGTCACCATCGACAATATTCAGAAGACGGTGGCGGAGTACTACAAGATCAAAGTCGCG GATCTCCTTTCCAAGCGTCGATCCCGCTCGGTGGCGCGTCCGCGCCAGATGGCGATGGCG CTGGCGAAAGAGCTGACTAACCACAGTCTGCCGGAGATTGGCGATGCGTTTGGTGGCCGT GACCACACGACGGTGCTTCATGCCTGCCGTAAGATCGAGCAGTTGCGTGAAGAGAGCCAC GATATCAAAGAAGATTTTTCAAAT PF00712 DNA_pol3_beta PF02767 DNA_pol3_beta_2 PF02768 DNA_pol3_beta_3 function catalytic activity function nucleotidyltransferase activity function DNA-directed DNA polymerase activity function hydrolase activity function nuclease activity function transferase activity function exonuclease activity function transferase activity, transferring phosphorus-containing groups function 3'-5' exonuclease activity function nucleic acid binding function hydrolase activity, acting on ester bonds function binding function DNA binding process DNA replication process DNA metabolism process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process "1
" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues p-Quinones p-Benzoquinones Amino Fatty Acids Polyols Polyamines Carboxylic Acids Enolates Enols Monoalkylamines quinone p-quinone p-benzoquinone ketone polyol polyamine carboxylic acid enolate enol organonitrogen compound amine primary amine primary aliphatic amine carbonyl group 2,4,5-trihydroxyphenylalanine quinone 5-(2-carboxy-2-aminoethyl)-2-hydroxy-1,4-benzoquinone 5-(2-carboxy-2-aminoethyl)-4-hydroxy-1,2-benzoquinone Topa quinone logP -2 ALOGPS logS -2 ALOGPS Water Solubility 2.01e+00 g/l ALOGPS logP -2.8 ChemAxon IUPAC Name (2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid ChemAxon Traditional IUPAC Name 6-hydroxydopa quinone ChemAxon Molecular Weight 211.1715 ChemAxon Monoisotopic Weight 211.048072403 ChemAxon SMILES N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O ChemAxon Molecular Formula C9H9NO5 ChemAxon InChI InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1 ChemAxon InChIKey InChIKey=AGMJSPIGDFKRRO-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 117.69 ChemAxon Refractivity 51.37 ChemAxon Polarizability 19.04 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) 9.04 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 36076 PubChem Compound 123871 PubChem Substance 46505126 ChemSpider 20059536 PDB TPQ BE0001002 Membrane primary amine oxidase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Membrane primary amine oxidase Secondary metabolites biosynthesis, transport and catabolism Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin- independent fashion. Has a monoamine oxidase activity AOC3 17q21 Membrane; single-pass type II membrane protein 6-26 6.51 84623.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:550 GenAtlas AOC3 GeneCards AOC3 GenBank Gene Database U39447 GenBank Protein Database 1399032 UniProtKB Q16853 UniProt Accession AOC3_HUMAN EC 1.4.3.6 HPAO Semicarbazide-sensitive amine oxidase SSAO VAP-1 Vascular adhesion protein 1 >Membrane copper amine oxidase MNQKTILVLLILAVITIFALVCVLLVGRGGDGGEPSQLPHCPSVSPSAQPWTHPGQSQLF ADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPKAAALAHLDRGSPPP AREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVTVERHGGPLPYHRRPVLFQEYLDID QMIFNRELPQASGLLHHCCFYKHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFL HHVGLELLVNHKALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSW SLKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQGERLV YEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPYLATYVDWHFLLESQ APKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLAETVLVVRSMSTLLNYDYVWDTVFH PSGAIEIRFYATGYISSAFLFGATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVW AEDMVFVPMAVPWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHP RGYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAPTVDF SDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLRPYNFFDEDPSFYSA DSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFSHGGFSHN >2292 bp ATGAACCAGAAGACAATCCTCGTGCTCCTCATTCTGGCCGTCATCACCATCTTTGCCTTG GTTTGTGTCCTGCTGGTGGGCAGGGGTGGAGATGGGGGTGAACCCAGCCAGCTTCCCCAT TGCCCCTCTGTATCTCCCAGTGCCCAGCCTTGGACACACCCTGGCCAGAGCCAGCTGTTT GCAGACCTGAGCCGAGAGGAGCTGACGGCTGTGATGCGCTTTCTGACCCAGCGGCTGGGG CCAGGGCTGGTGGATGCAGCCCAGGCCCGGCCCTCGGACAACTGTGTCTTCTCAGTGGAG TTGCAGCTGCCTCCCAAGGCTGCAGCCCTGGCTCACTTGGACAGGGGGAGCCCCCCACCT GCCCGGGAGGCACTGGCCATCGTCTTCTTTGGCAGGCAACCCCAGCCCAACGTGAGTGAG CTGGTGGTGGGGCCACTGCCTCACCCCTCCTACATGCGGGACGTGACTGTGGAGCGTCAT GGAGGCCCCCTGCCCTATCACCGACGCCCCGTGCTGTTCCAAGAGTACCTGGACATAGAC CAGATGATCTTCAACAGAGAGCTGCCCCAGGCTTCTGGGCTTCTCCACCACTGTTGCTTC TACAAGCACCGGGGACGGAACCTGGTGACAATGACCACGGCTCCCCGTGGTCTGCAATCA GGGGACCGGGCCACCTGGTTTGGCCTCTACTACAACATCTCGGGCGCTGGGTTCTTCCTG CACCACGTGGGCTTGGAGCTGCTAGTGAACCACAAGGCCCTTGACCCTGCCCGCTGGACT ATCCAGAAGGTGTTCTATCAAGGCCGCTACTACGACAGCCTGGCCCAGCTGGAGGCCCAG TTTGAGGCCGGCCTGGTGAATGTGGTGCTGATCCCAGACAATGGCACAGGTGGGTCCTGG TCCCTGAAGTCCCCTGTGCCCCCGGGTCCAGCTCCCCCTCTACAGTTCTATCCCCAAGGC CCCCGCTTCAGTGTCCAGGGAAGTCGAGTGGCCTCCTCACTGTGGACTTTCTCCTTTGGC CTCGGAGCATTCAGTGGCCCAAGGATCTTTGACGTTCGCTTCCAAGGAGAAAGACTAGTT TATGAGATAAGCCTCCAAGAGGCCTTGGCCATCTATGGTGGAAATTCCCCAGCAGCAATG ACGACCCGCTATGTGGATGGAGGCTTTGGCATGGGCAAGTACACCACGCCCCTGACCCGT GGGGTGGACTGCCCCTACTTGGCCACCTACGTGGACTGGCACTTCCTTTTGGAGTCCCAG GCCCCCAAGACAATACGTGATGCCTTTTGTGTGTTTGAACAGAACCAGGGCCTCCCCCTG CGGCGACACCACTCAGATCTCTACTCGCACTACTTTGGGGGTCTTGCGGAAACGGTGCTG GTCGTCAGATCTATGTCCACCTTGCTCAACTATGACTATGTGTGGGATACGGTCTTCCAC CCCAGTGGGGCCATAGAAATACGATTCTATGCCACGGGCTACATCAGCTCGGCATTCCTC TTTGGTGCTACTGGGAAGTACGGGAACCAAGTGTCAGAGCACACCCTGGGCACGGTCCAC ACCCACAGCGCCCACTTCAAGGTGGATCTGGATGTAGCAGGACTGGAGAACTGGGTCTGG GCCGAGGATATGGTCTTTGTCCCCATGGCTGTGCCCTGGAGCCCTGAGCACCAGCTGCAG AGGCTGCAGGTGACCCGGAAGCTGCTGGAGATGGAGGAGCAGGCCGCCTTCCTCGTGGGA AGCGCCACCCCTCGCTACCTGTACCTGGCCAGCAACCACAGCAACAAGTGGGGTCACCCC CGGGGCTACCGCATCCAGATGCTCAGCTTTGCTGGAGAGCCGCTGCCCCAAAACAGCTCC ATGGCGAGAGGCTTCAGCTGGGAGAGGTACCAGCTGGCTGTGACCCAGCGGAAGGAGGAG GAGCCCAGTAGCAGCAGCGTTTTCAATCAGAATGACCCTTGGGCCCCCACTGTGGATTTC AGTGACTTCATCAACAATGAGACCATTGCTGGAAAGGATTTGGTGGCCTGGGTGACAGCT GGTTTTCTGCATATCCCACATGCAGAGGACATTCCTAACACAGTGACTGTGGGGAACGGC GTGGGCTTCTTCCTCCGACCCTATAACTTCTTTGACGAAGACCCCTCCTTCTACTCTGCC GACTCCATCTACTTCCGAGGGGACCAGGATGCTGGGGCCTGCGAGGTCAACCCCCTAGCT TGCCTGCCCCAGGCTGCTGCCTGTGCCCCCGACCTCCCTGCCTTCTCCCACGGGGGCTTC TCTCACAACTAG PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 function cation binding function transition metal ion binding function copper ion binding function binding function ion binding BE0001222 Primary amine oxidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Primary amine oxidase Secondary metabolites biosynthesis, transport and catabolism The enzyme prefers aromatic over aliphatic amines tynA Periplasm None 5.71 84379.0 Escherichia coli (strain K12) GenBank Gene Database D23670 GenBank Protein Database 809499 UniProtKB P46883 UniProt Accession AMO_ECOLI 2- phenylethylamine oxidase Copper amine oxidase precursor EC 1.4.3.6 Tyramine oxidase >Copper amine oxidase precursor MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK >2274 bp ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 PF07833 Cu_amine_oxidN1 function binding function ion binding function cation binding function transition metal ion binding function copper ion binding BE0001831 Phenylethylamine oxidase Arthrobacter globiformis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phenylethylamine oxidase Secondary metabolites biosynthesis, transport and catabolism RCH(2)NH(2) + H(2)O + O(2) = RCHO + NH(3) + H(2)O(2) None 4.81 70647.0 Arthrobacter globiformis UniProtKB P46881 UniProt Accession PAOX_ARTGO Amine oxidase EC 1.4.3.6 Phenylethylamine oxidase precursor >Phenylethylamine oxidase precursor MTPSTIQTASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRF RVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLK ALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVD VVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEW EKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTG EYLVGQYANSLELGCDCLGDITYLSPVISDAFGNPREIRNGICMHEEDWGILAKHSDLWS GINYTRRNRRMVISFFTTIGNYDYGFYWYLYLDGTIEFEAKATGVVFTSAFPEGGSDNIS QLAPGLGAPFHQHIFSARLDMAIDGFTNRVEEEDVVRQTMGPGNERGNAFSRKRTVLTRE SEAVREADARTGRTWIISNPESKNRLNEPVGYKLHAHNQPTLLADPGSSIARRAAFATKD LWVTRYADDERYPTGDFVNQHSGGAGLPSYIAQDRDIDGQDIVVWHTFGLTHFPRVEDWP IMPVDTVGFKLRPEGFFDRSPVLDVPANPSQSGSHCHG >1917 bp ATGACGCCCTCCACTATCCAAACAGCCAGCCCCTTCCGCCTTGCCTCAGCTGGGGAAATC AGTGAGGTGCAGGGCATTCTTCGGACCGCGGGCCTCCTTGGCCCGGAGAAGCGCATTGCC TACCTGGGCGTCCTTGACCCGGCCCGCGGCGCCGGCAGTGAAGCGGAAGACCGGCGCTTC CGGGTTTTCATCCACGACGTCTCCGGCGCCCGGCCCCAGGAAGTCACTGTCTCGGTCACC AACGGCACTGTGATCTCCGCCGTCGAACTCGATACCGCGGCCACCGGCGAACTGCCGGTC CTGGAAGAGGAGTTCGAGGTTGTGGAGCAACTGCTGGCCACCGACGAACGGTGGCTGAAG GCCCTGGCCGCCCGGAACCTTGACGTCAGCAAGGTGCGCGTTGCTCCGCTGTCCGCGGGT GTCTTCGAGTATGCGGAGGAGAGGGGCCGCCGGATCCTCCGCGGGCTTGCCTTCGTACAG GATTTTCCGGAGGACAGCGCTTGGGCTCATCCGGTTGACGGGCTGGTGGCCTACGTGGAC GTGGTCAGCAAGGAAGTCACCCGGGTGATCGACACCGGCGTCTTCCCCGTCCCGGCAGAG CACGGCAATTACACCGATCCCGAACTCACGGGTCCACTCCGCACCACCCAGAAACCCATC AGCATCACCCAGCCCGAAGGCCCCAGCTTCACGGTGACCGGCGGCAACCACATCGAATGG GAAAAATGGAGCCTGGACGTCGGCTTTGACGTCCGCGAGGGCGTGGTGCTGCACAACATT GCCTTCCGGGACGGGGACCGGCTCCGGCCCATCATCAACCGCGCGTCGATCGCCGAGATG GTGGTGCCGTACGGCGATCCGTCCCCGATCAGGTCCTGGCAGAACTACTTCGACACGGGG GAGTACCTGGTGGGCCAGTACGCCAACTCCCTCGAACTGGGCTGCGACTGCCTCGGCGAC ATCACCTACCTCAGCCCGGTCATCAGCGACGCCTTCGGCAACCCCCGCGAGATCCGCAAC GGCATCTGCATGCACGAGGAGGACTGGGGCATCCTGGCCAAGCACAGCGACCTTTGGTCC GGCATCAACTACACCCGCCGGAACCGCCGCATGGTGATCTCCTTCTTCACCACTATCGGC AACTACGACTACGGCTTCTACTGGTACCTCTACCTCGACGGCACCATCGAATTCGAAGCG AAAGCCACCGGCGTCGTCTTCACGTCCGCATTCCCGGAAGGCGGCTCGGACAACATTTCC CAGCTGGCACCGGGCCTGGGAGCGCCGTTCCACCAGCACATCTTCAGCGCCCGCCTGGAC ATGGCCATCGACGGCTTCACCAACAGGGTGGAGGAAGAGGACGTGGTCCGGCAAACCATG GGCCCGGGCAACGAGCGCGGCAACGCGTTCTCCCGAAAGCGCACCGTGCTGACCCGTGAG TCGGAGGCTGTCCGCGAGGCCGATGCCCGCACCGGCCGGACCTGGATCATCTCCAACCCC GAATCCAAGAACCGTCTCAACGAGCCGGTGGGCTACAAGCTGCACGCCCACAACCAGCCC ACCCTGCTGGCCGATCCCGGGTCCTCCATTGCGCGGCGGGCCGCCTTTGCCACCAAGGAC CTGTGGGTCACCCGCTACGCCGACGACGAGCGCTACCCCACCGGCGACTTCGTCAACCAG CACTCCGGCGGCGCGGGCCTGCCCTCCTACATCGCCCAGGACCGCGACATCGACGGCCAG GACATCGTCGTGTGGCACACCTTCGGACTGACCCACTTCCCGCGCGTGGAGGACTGGCCC ATCATGCCGGTGGACACCGTCGGCTTCAAGCTCCGTCCCGAGGGCTTCTTCGACCGCAGC CCGGTCCTCGATGTCCCGGCCAACCCCAGCCAGTCCGGCTCCCACTGCCACGGCTAG PF01179 Cu_amine_oxid PF02727 Cu_amine_oxidN2 PF02728 Cu_amine_oxidN3 function binding function ion binding function cation binding function transition metal ion binding function copper ion binding "1
" experimental This compound belongs to the alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. Alpha Hydroxy Acids and Derivatives Organic Compounds Organic Acids and Derivatives Hydroxy Acids and Derivatives Alpha Hydroxy Acids and Derivatives Sulfonyls Organic Sulfites Sulfonic Acids Secondary Alcohols Polyamines Enolates Carboxylic Acids Aldehydes sulfonic acid organic sulfite sulfonyl sulfonic acid derivative secondary alcohol carboxylic acid derivative polyamine enolate carboxylic acid alcohol aldehyde logP -1.8 ALOGPS logS -0.33 ALOGPS Water Solubility 7.89e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2R)-2-hydroxy-3-sulfopropanoic acid ChemAxon Traditional IUPAC Name (R)-3-sulfolactic acid ChemAxon Molecular Weight 170.141 ChemAxon Monoisotopic Weight 169.988508614 ChemAxon SMILES O[C@@H](CS(O)(=O)=O)C(O)=O ChemAxon Molecular Formula C3H6O6S ChemAxon InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 ChemAxon InChIKey InChIKey=CQQGIWJSICOUON-REOHCLBHSA-N ChemAxon Polar Surface Area (PSA) 111.9 ChemAxon Refractivity 28.78 ChemAxon Polarizability 13.15 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.6 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 443250 PubChem Substance 46508552 ChemSpider 570835 PDB 3SL BE0001437 Probable 2-phosphosulfolactate phosphatase Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Probable 2-phosphosulfolactate phosphatase Coenzyme transport and metabolism (2R)-2-phospho-3-sulfolactate + H(2)O = (2R)- 3-sulfolactate + phosphate comB None 7.09 26145.0 Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787) GenBank Gene Database AE001437 GenBank Protein Database 15026306 UniProtKB Q97E82 UniProt Accession COMB_CLOAB EC 3.1.3.71 >Probable 2-phosphosulfolactate phosphatase MKIDLIISADDIKEEKVKNKTAVVIDMLRATSVITTALNNGCKRVVPVLTVEEALKKVKE YGKDAILGGERKGLKIEGFDFSNSPMEYTEDVVKGKTLIMTTTNGTRAIKGSETARDILI GSVLNGEAVAEKIVELNNDVVIVNAGTYGEFSIDDFICSGYIINCVMDRMKKLELTDAAT TAQYVYKTNEDIKGFVKYAKHYKRIMELGLKKDFEYCCKKDIVKLVPQYTNGEIL >708 bp TTATAAAATTTCTCCATTAGTGTACTGAGGTACTAATTTTACAATATCCTTTTTACAACA ATATTCAAAGTCTTTTTTTAATCCTAGTTCCATTATTCTCTTATAATGTTTTGCATATTT TACAAATCCTTTTATATCCTCATTAGTTTTATAAACATATTGAGCCGTGGTTGCTGCATC TGTAAGCTCTAGCTTTTTCATTCTATCCATTACACAATTTATTATATATCCGCTACAAAT AAAATCATCAATTGAAAATTCTCCATAGGTTCCTGCATTAACTATTACCACATCATTATT AAGCTCTACTATTTTTTCTGCTACTGCTTCTCCATTAAGAACAGACCCTATAAGTATATC CCTTGCTGTTTCTGATCCCTTTATGGCCCTGGTTCCATTTGTTGTTGTCATAATTAAAGT TTTACCTTTTACAACATCTTCGGTATATTCCATAGGAGAATTAGAAAAATCAAAGCCCTC TATTTTAAGGCCTTTTCTCTCTCCTCCTAAAATAGCATCTTTACCGTATTCTTTTACCTT TTTTAAAGCCTCTTCAACTGTAAGTACTGGTACCACTCTTTTGCAGCCATTGTTTAAAGC AGTTGTAATAACAGAGGTTGCCCTAAGCATATCTATTACAACAGCAGTTTTATTTTTTAC CTTTTCTTCTTTTATATCATCAGCAGATATAATCAAATCTATTTTCAA PF04029 2-ph_phosp "1
" experimental This compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha Keto-Acids and Derivatives Organic Compounds Organic Acids and Derivatives Keto-Acids and Derivatives Alpha Keto-Acids and Derivatives Acryloyl Compounds Enones Polyamines Carboxylic Acids Enolates Keto Acids and Derivatives acryloyl-group enone ketone carboxylic acid polyamine enolate carboxylic acid derivative carbonyl group logP 0.77 ALOGPS logS -0.76 ALOGPS Water Solubility 1.98e+01 g/l ALOGPS logP 1.21 ChemAxon IUPAC Name (3E)-2-oxopent-3-enoic acid ChemAxon Traditional IUPAC Name 2-oxo-3-pentenoic acid ChemAxon Molecular Weight 114.0993 ChemAxon Monoisotopic Weight 114.031694058 ChemAxon SMILES C\C=C\C(=O)C(O)=O ChemAxon Molecular Formula C5H6O3 ChemAxon InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+ ChemAxon InChIKey InChIKey=IWARWSDDJHGZOW-NSCUHMNNSA-N ChemAxon Polar Surface Area (PSA) 54.37 ChemAxon Refractivity 28.31 ChemAxon Polarizability 10.63 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.22 ChemAxon pKa (strongest basic) -9.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5780665 PubChem Substance 46504701 ChemSpider 2527183 PDB OXP BE0001410 2-hydroxymuconate tautomerase Pseudomonas putida # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-hydroxymuconate tautomerase Involved in isomerase activity Catalyzes the ketonization of 2-hydroxymuconate stereoselectively to yield 2-oxo-3-hexenedioate xylH None 7.72 6942.0 Pseudomonas putida GenBank Gene Database M95650 GenBank Protein Database 151717 UniProtKB Q01468 UniProt Accession 4OT1_PSEPU 4-OT EC 5.3.2.- >4-oxalocrotonate tautomerase MPIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASK VRR >192 bp ATGCCTATTGCCCAGATCCACATCCTTGAAGGCCGCAGCGACGAGCAGAAGGAAACCCTG ATTCGGGAAGTCAGTGAGGCCATCTCGCGCTCCCTGGATGCGCCGCTGACCAGCGTGCGA GTGATTATCACGGAGATGGCCAAGGGCCACTTCGGCATCGGCGGCGAACTGGCCAGCAAG GTCAGACGCTGA PF01361 Tautomerase function catalytic activity function isomerase activity process aromatic compound metabolism process physiological process process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha Keto-Acids and Derivatives Organic Compounds Organic Acids and Derivatives Keto-Acids and Derivatives Alpha Keto-Acids and Derivatives Ketones Polyols Primary Alcohols Polyamines Carboxylic Acids Enolates Aldehydes Keto Acids and Derivatives ketone polyol primary alcohol enolate carboxylic acid derivative polyamine carboxylic acid alcohol carbonyl group aldehyde logP -0.35 ALOGPS logS -0.13 ALOGPS Water Solubility 1.09e+02 g/l ALOGPS logP 0.58 ChemAxon IUPAC Name 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid ChemAxon Traditional IUPAC Name 2-dehydropantoate ChemAxon Molecular Weight 146.1412 ChemAxon Monoisotopic Weight 146.057908808 ChemAxon SMILES CC(C)(CO)C(=O)C(O)=O ChemAxon Molecular Formula C6H10O4 ChemAxon InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10) ChemAxon InChIKey InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 33.47 ChemAxon Polarizability 13.83 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.25 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 11561 PubChem Compound 38 PubChem Substance 46505202 PDB KPL BE0001744 3-methyl-2-oxobutanoate hydroxymethyltransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 3-methyl-2-oxobutanoate hydroxymethyltransferase Coenzyme transport and metabolism 5,10-methylenetetrahydrofolate + 3-methyl-2- oxobutanoate + H(2)O = tetrahydrofolate + 2-dehydropantoate panB None 4.96 28238.0 Escherichia coli (strain K12) GenBank Gene Database L17086 GenBank Protein Database 304927 UniProtKB P31057 UniProt Accession PANB_ECOLI EC 2.1.2.11 Ketopantoate hydroxymethyltransferase >3-methyl-2-oxobutanoate hydroxymethyltransferase MKPTTISLLQKYKQEKKRFATITAYDYSFAKLFADEGLNVMLVGDSLGMTVQGHDSTLPV TVADIAYHTAAVRRGAPNCLLLADLPFMAYATPEQAFENAATVMRAGANMVKIEGGEWLV ETVQMLTERAVPVCGHLGLTPQSVNIFGGYKVQGRGDEAGDQLLSDALALEAAGAQLLVL ECVPVELAKRITEALAIPVIGIGAGNVTDGQILVMHDAFGITGGHIPKFAKNFLAETGDI RAAVRQYMAEVESGVYPGEEHSFH >795 bp ATGAAACCGACCACCATCTCCTTACTGCAGAAGTACAAACAGGAAAAAAAACGTTTCGCG ACCATCACCGCTTATGACTATAGCTTCGCCAAACTCTTTGCTGATGAAGGGCTTAACGTC ATGCTGGTGGGCGATTCGCTGGGCATGACGGTTCAGGGGCACGACTCCACCCTGCCAGTT ACCGTTGCCGATATCGCCTACCACACTGCCGCCGTACGTCGCGGCGCACCAAACTGCCTG CTGCTGGCTGACCTGCCGTTTATGGCGTATGCCACGCCGGAACAAGCCTTCGAAAACGCC GCAACGGTTATGCGTGCCGGTGCTAACATGGTCAAAATTGAAGGCGGTGAGTGGCTGGTA GAAACCGTACAAATGCTGACCGAACGTGCCGTTCCTGTATGTGGTCACTTAGGTTTAACA CCACAGTCAGTGAATATTTTCGGTGGCTACAAAGTTCAGGGGCGCGGCGATGAAGCGGGC GATCAACTGCTCAGCGATGCATTAGCCTTAGAAGCTGCTGGGGCACAGCTGCTGGTGCTG GAATGCGTGCCGGTTGAACTGGCAAAACGTATTACCGAAGCACTGGCGATCCCGGTTATT GGCATTGGCGCAGGCAACGTCACTGACGGGCAGATCCTCGTGATGCACGACGCCTTTGGT ATTACCGGCGGTCACATTCCTAAATTCGCTAAAAATTTCCTCGCCGAAACGGGCGACATC CGCGCGGCTGTGCGGCAGTATATGGCTGAAGTGGAGTCCGGCGTTTATCCGGGCGAAGAA CACAGTTTCCATTAA PF02548 Pantoate_transf function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function glycine hydroxymethyltransferase activity function hydroxymethyl-, formyl- and related transferase activity function catalytic activity function 3-methyl-2-oxobutanoate hydroxymethyltransferase activity process cofactor metabolism process coenzyme metabolism process coenzyme biosynthesis process physiological process process pantothenate biosynthesis process metabolism process cellular metabolism "1
" experimental This compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha Keto-Acids and Derivatives Organic Compounds Organic Acids and Derivatives Keto-Acids and Derivatives Alpha Keto-Acids and Derivatives Ketones Thioethers Polyamines Enolates Carboxylic Acids Keto Acids and Derivatives ketone enolate polyamine thioether carboxylic acid carboxylic acid derivative carbonyl group logP -0.07 ALOGPS logS -1.3 ALOGPS Water Solubility 7.44e+00 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name 4-(methylsulfanyl)-2-oxobutanoic acid ChemAxon Traditional IUPAC Name 4-(methylsulfanyl)-2-oxobutanoic acid ChemAxon Molecular Weight 148.18 ChemAxon Monoisotopic Weight 148.019414812 ChemAxon SMILES CSCCC(=O)C(O)=O ChemAxon Molecular Formula C5H8O3S ChemAxon InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) ChemAxon InChIKey InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 54.37 ChemAxon Refractivity 35.07 ChemAxon Polarizability 14.21 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.3 ChemAxon pKa (strongest basic) -9.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 33574 PubChem Compound 473 PubChem Substance 46507979 KEGG Compound C01180 ChemSpider 460 PDB KMT SMP00214 S-Adenosylhomocysteine (SAH) Hydrolase Deficiency DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00221 Methionine Adenosyltransferase Deficiency DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00570 Homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation type DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00177 Cystathionine Beta-Synthase Deficiency DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00340 Methylenetetrahydrofolate Reductase Deficiency (MTHFRD) DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00222 Glycine N-methyltransferase Deficiency DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00341 Hypermethioninemia DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 SMP00033 Methionine Metabolism DB00116 Tetrahydrofolic acid DB00118 S-Adenosylmethionine DB00133 L-Serine DB00134 L-Methionine DB00145 Glycine DB00151 L-Cysteine DB00640 Adenosine DB01345 Potassium DB01593 Zinc DB01917 Putrescine DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid DB03566 Spermidine DB04193 L-Homoserine DB04553 2-Oxobutanoic Acid P34896 P42898 Q99707 P32929 P35520 Q93088 P26358 P17707 P19623 Q13126 P23526 Q96RQ9 P56192 Q96DP5 P31153 Q9NZL9 Q8NE62 Q8IXL7 Q9Y3D2 BE0002692 Aminotransferase Thermus thermophilus unknown Aminotransferase Involved in transferase activity, transferring nitrogenous groups None 5.94 42271.0 Thermus thermophilus GenBank Gene Database AB121092 UniProtKB Q75WK2 UniProt Accession Q75WK2_THETH >Aminotransferase MRLHPRTEAAKESIFPRMSGLAQRLGAVNLGQGFPSNPPPPFLLEAVRRALGRQDQYAPP AGLPALREALAEEFAVEPESVVVTSGATEALYVLLQSLVGPGDEVVVLEPFFDVYLPDAF LAGAKARLVRLDLTPEGFRLDLSALEKALTPRTRALLLNTPMNPTGLVFGERELEAIARL ARAHDLFLISDEVYDELYYGERPRRLREFAPERTFTVGSAGKRLEATGYRVGWIVGPKEF MPRLAGMRQWTSFSAPTPLQAGVAEALKLARREGFYEALREGYRRRRDLLAGGLRAMGLR VYVPEGTYFLMAELPGWDAFRLVEEARVALIPASAFYLEDPPKDLFRFAFCKTEEELHLA LERLGRVVNSPREAEGGAVSG >1146 bp ATGCGCCTCCACCCCCGCACCGAGGCGGCCAAGGAGAGCATCTTCCCCAGGATGAGCGGG CTCGCCCAGCGCCTGGGCGCGGTGAACCTGGGCCAGGGGTTTCCCTCTAATCCCCCGCCT CCCTTCCTCCTGGAGGCGGTGCGGCGCGCCTTGGGCCGCCAGGATCAGTACGCCCCCCCG GCGGGGCTTCCCGCCCTTAGGGAGGCCCTTGCCGAAGAGTTCGCCGTGGAGCCCGAAAGC GTGGTGGTCACCTCCGGGGCCACGGAGGCCCTCTACGTCCTCCTGCAAAGCCTCGTGGGC CCGGGGGACGAGGTAGTGGTGCTGGAGCCTTTCTTTGACGTCTACCTGCCGGACGCCTTC CTGGCGGGGGCCAAGGCCAGGCTTGTGCGCTTAGACCTCACCCCTGAGGGCTTCCGCCTG GACCTTTCCGCCCTGGAGAAGGCCCTCACCCCAAGGACCCGGGCCCTCCTCCTCAACACC CCCATGAACCCCACGGGCCTCGTCTTCGGGGAGAGGGAGCTAGAGGCCATCGCCCGCCTC GCAAGGGCGCACGACCTCTTCCTCATATCCGACGAGGTCTACGACGAGCTCTACTACGGG GAGAGGCCAAGGCGCCTTAGGGAGTTCGCCCCGGAGCGCACCTTCACCGTGGGGAGCGCA GGGAAGCGCCTCGAGGCCACGGGCTACCGGGTGGGCTGGATCGTGGGGCCCAAGGAGTTC ATGCCCCGCCTCGCGGGGATGCGCCAGTGGACGAGCTTCTCCGCCCCCACGCCCCTCCAG GCCGGGGTGGCGGAGGCCCTGAAGCTGGCGAGGAGAGAGGGGTTCTACGAGGCCCTGCGG GAAGGCTACCGGAGGAGGCGGGACCTCCTCGCCGGGGGGCTTAGGGCGATGGGGCTTAGG GTCTACGTCCCCGAGGGCACCTACTTCCTCATGGCCGAGCTTCCCGGGTGGGACGCCTTC CGGCTCGTGGAGGAGGCGCGGGTGGCCCTCATCCCCGCCTCGGCCTTCTACCTTGAAGAC CCTCCCAAGGACCTCTTCCGCTTCGCCTTCTGCAAGACTGAGGAGGAGCTTCACCTCGCC CTGGAGCGCCTGGGGCGTGTGGTAAACTCCCCCCGTGAAGCCGAAGGTGGTGCGGTATCT GGATGA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function catalytic activity process metabolism process biosynthesis process physiological process "1
" experimental This compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha Keto-Acids and Derivatives Organic Compounds Organic Acids and Derivatives Keto-Acids and Derivatives Alpha Keto-Acids and Derivatives Organic Phosphonic Acids Ketones Polyamines Carboxylic Acids Enolates Keto Acids and Derivatives phosphonic acid phosphonic acid derivative ketone enolate polyamine carboxylic acid carboxylic acid derivative carbonyl group logP -1.9 ALOGPS logS -0.95 ALOGPS Water Solubility 1.88e+01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name 2-oxo-3-phosphonopropanoic acid ChemAxon Traditional IUPAC Name phosphonopyruvate ChemAxon Molecular Weight 168.042 ChemAxon Monoisotopic Weight 167.982374404 ChemAxon SMILES OC(=O)C(=O)CP(O)(O)=O ChemAxon Molecular Formula C3H5O6P ChemAxon InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9) ChemAxon InChIKey InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 111.9 ChemAxon Refractivity 28.98 ChemAxon Polarizability 11.91 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.64 ChemAxon pKa (strongest basic) -10 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 30935 PubChem Compound 439811 PubChem Substance 46508869 KEGG Compound C02798 ChemSpider 388862 PDB PPR BE0001894 Pyruvate, phosphate dikinase Clostridium symbiosum # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Pyruvate, phosphate dikinase Carbohydrate transport and metabolism Catalyzes the reversible phosphorylation of pyruvate and phosphate. In E.histolytica and C.symbiosus, PPDK functions in the direction of ATP synthesis ppdK None 4.82 96655.0 Clostridium symbiosum GenBank Gene Database M60920 GenBank Protein Database 143961 UniProtKB P22983 UniProt Accession PPDK_CLOSY EC 2.7.9.1 Pyruvate, orthophosphate dikinase >Pyruvate, phosphate dikinase MAKWVYKFEEGNASMRNLLGGKGCNLAEMTILGMPIPQGFTVTTEACTEYYNSGKQITQE IQDQIFEAITWLEELNGKKFGDTEDPLLVSVRSGARASMPGMMDTILNLGLNDVAVEGFA KKTGNPRFAYDSYRRFIQMYSDVVMEVPKSHFEKIIDAMKEEKGVHFDTDLTADDLKELA EKFKAVYKEAMNGEEFPQEPKDQLMGAVKAVFRSWDNPRAIVYRRMNDIPGDWGTAVNVQ TMVFGNKGETSGTGVAFTRNPSTGEKGIYGEYLINAQGEDVVAGVRTPQPITQLENDMPD CYKQFMDLAMKLEKHFRDMQDMEFTIEEGKLYFLQTRNGKRTAPAALQIACDLVDEGMIT EEEAVVRIEAKSLDQLLHPTFNPAALKAGEVIGSALPASPGAAAGKVYFTADEAKAAHEK GERVILVRLETSPEDIEGMHAAEGILTVRGGMTSHAAVVARGMGTCCVSGCGEIKINEEA KTFELGGHTFAEGDYISLDGSTGKIYKGDIETQEASVSGSFERIMVWADKFRTLKVRTNA DTPEDTLNAVKLGAEGIGLCRTEHMFFEADRIMKIRKMILSDSVEAREEALNELIPFQKG DFKAMYKALEGRPMTVRYLDPPLHEFVPHTEEEQAELAKNMGLTLAEVKAKVDELHEFNP MMGHRGCRLAVTYPEIAKMQTRAVMEAAIEVKEETGIDIVPEIMIPLVGEKKELKFVKDV VVEVAEQVKKEKGSDMQYHIGTMIEIPRAALTADAIAEEAEFFSFGTNDLTQMTFGFSRD DAGKFLDSYYKAKIYESDPFARLDQTGVGQLVEMAVKKGRQTRPGLKCGICGEHGGDPSS VEFCHKVGLNYVSCSPFRVPIARLAAAQAALNNK >2523 bp ATGGCAAAATGGGTTTATAAGTTCGAAGAAGGCAATGCATCTATGAGAAACCTTCTTGGA GGCAAAGGCTGCAACCTTGCAGAGATGACCATCTTAGGAATGCCGATTCCACAGGGCTTT ACTGTAACAACAGAAGCTTGTACAGAGTACTACAACAGTGGAAAACAGATCACACAGGAA ATTCAGGATCAGATTTTCGAAGCTATCACATGGTTAGAGGAACTGAACGGCAAGAAGTTC GGCGACACTGAAGATCCGTTATTAGTATCTGTACGTTCCGCGGCCCGCGCATCCATGCCG GGTATGATGGATACCATCCTGAACCTTGGTTTAAACGACGTTGCAGTAGAGGGCTTTGCA AAGAAAACGGGAAATCCAAGATTTGCATATGATTCTTACAGAAGATTTATCCAGATGTAT TCCGACGTAGTTATGGAAGTTCCGAAGTCCCATTTCGAGAAAATCATCGATGCGATGAAA GAAGAAAAGGGCGTTCACTTCGATACAGACCTGACTGCCGATGATTTAAAAGAGCTGGCT GAGAAGTTCAAAGCTGTTTACAAAGAGGCTATGAACGGCGAAGAGTTCCCACAGGAGCCG AAGGATCAGTTAATGGGCGCTGTTAAAGCAGTTTTCCGTTCCTGGGACAACCCTCGTGCA ATCGTATACCGCCGTATGAACGATATCCCTGGAGACTGGGGTACTGCAGTTAACGTTCAG ACCATGGTATTTGGTAACAAGGGCGAGACCAGCGGTACAGGCGTTGCCTTCACACGTAAC CCATCCACAGGTGAAAAAGGCATCTACGGTGAGTACCTGATCAATGCACAGGGCGAGGAC GTAGTTGCAGGTGTCCGCACACCACAGCCTATCACCCAGTTAGAGAACGATATGCCTGAC TGCTACAAGCAGTTCATGGATCTGGCCATGAAGCTGGAGAAACATTTCCGTGACATGCAG GATATGGAGTTCACAATCGAGGAAGGTAAATTATACTTCTTACAGACACGTAACGGCAAG AGAACAGCTCCGGCTGCTCTTCAGATTGCCTGCGATTTAGTAGACGAAGGCATGATCACA GAGGAAGAGGCTGTTGTAAGAATCGAAGCAAAATCTCTTGATCAGTTACTTCACCCGACC TTCAACCCGGCTGCTTTAAAGGCCGGCGAAGTAATCGGTTCCGCTCTTCCGGCATCTCCT GGCGCAGCAGCAGGTAAAGTATACTTCACCGCTGATGAGGCTAAGGCTGCCCACGAGAAG GGTGAGAGAGTTATCCTTGTTCGTCTTGAGACATCTCCGGAAGATATCGAAGGTATGCAT GCAGCCGAAGGTATCCTGACAGTGCGCGGCGGTATGACAAGCCATGCAGCCGTAGTTGCA CGTGGTATGGGAACATGCTGCGTATCCGGATGCGGTGAGATCAAGATCAACGAAGAAGCT AAGACATTCGAACTTGGCGGACACACATTTGCAGAGGGAGATTACATCTCCTTAGATGGT TCCACAGGTAAGATTTACAAGGGCGACATCGAGACTCAGGAACGTTCCGTAAGCGGAAGC TTCGAGCGTATCATGGTATGGGCTGACAAGTTCAGAACATTAAAGGTTCGTACAAATGCC GACACACCGGAAGATACACTCAATGCCGTTAAACTGGGTGCAGAGGGCATCGGTCTTTGC CGTACAGAGCATATGTTCTTCGAGGCTGACAGAATCATGAAGATCAGAAAGATGATCCTT TCCGATTCAGTGGAAGCAAGAGAAGAGGCTCTGAACGAATTAATCCCGTTCCAGAAGGGC GATTTCAAGGCTATGTACAAAGCTCTGGAAGGCAGGCCAATGACGGTTCGCTACCTGGAT CCGCCGCTGCATGAGTTCGTTCCTCATACAGAAGAGGAGCAGGCTGAACTGGCTAAGAAC ATGGGCCTTACTTTAGCAGAAGTAAAAGCAAAAGTTGACGAATTACACGAGTTCAACCCA ATGATGGGCCATCGTGGCTGCCGTCTTGCAGTTACCTATCCGGAAATTGCAAAGATGCAG ACAAGAGCCGTTATGGAAGCTGCTATCGAAGTGAAGGAAGAGACAGGAATCGATATTGTT CCTGAGATCATGATTCCGTTAGTTGGCGAGAAGAAAGAGCTTAAGTTCGTTAAGGACGTA GTTGTGGAAGTAGCTGAGCAGGTTAAGAAAGAGAAAGGTTCCGATATGCAGTACCACATC GGTACCATGATCGAAATTCCTCGTGCAGCTCTCACAGCAGATGCCATCGCTGAGGAAGCA GAGTTCTTCTCCTTCGGTACAAACGACTTAACACAGATGACATTCGGCTTCTCCCGTGAC GACGCCGGCAAGTTCCTGGATTCCTACTATAAAGCAAAAATTTATGAGTCCGATCCATTC GCAAGACTTGACCAGACAGGCGTTGGCCAGTTAGTAGAGATGGCAGTTAAGAAAGGCCGT CAGACACGTCCGGGCCTTAAGTGCGGCATCTGCGGCGAGCACGGCGAGATCCTTCTTCCG TAG PF00391 PEP-utilizers PF02896 PEP-utilizers_C PF01326 PPDK_N function nucleotide binding function pyruvate, phosphate dikinase activity function purine nucleotide binding function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring phosphorus-containing groups function binding function kinase activity function catalytic activity function phosphotransferase activity, paired acceptors process physiological process process phosphorus metabolism process phosphate metabolism process metabolism process phosphorylation process cellular metabolism "1
" experimental This compound belongs to the amino fatty acids. These are fatty acids contaning an amine group. Amino Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Amino Fatty Acids Branched Fatty Acids Enolates Carboxylic Acids Polyamines carboxylic acid derivative enolate carboxylic acid polyamine amine organonitrogen compound logP 0.38 ALOGPS logS -1.1 ALOGPS Water Solubility 1.64e+01 g/l ALOGPS logP 0.73 ChemAxon IUPAC Name (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid ChemAxon Molecular Weight 189.209 ChemAxon Monoisotopic Weight 189.100107973 ChemAxon SMILES CCCC[C@@H](CN(O)C=O)C(O)=O ChemAxon Molecular Formula C8H15NO4 ChemAxon InChI InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=NOSUUIPGNMAALM-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 77.84 ChemAxon Refractivity 45.8 ChemAxon Polarizability 19.17 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.4 ChemAxon pKa (strongest basic) -5.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 22096207 PubChem Substance 46504579 ChemSpider 11388715 PDB BRR BE0002810 Formylmethionine deformylase, putative Plasmodium falciparum (isolate 3D7) unknown Formylmethionine deformylase, putative Involved in iron ion binding PFI0380c Cytoplasmic None 9.88 28395.0 Plasmodium falciparum (isolate 3D7) GenBank Gene Database AL929356 UniProtKB Q8I372 UniProt Accession Q8I372_PLAF7 EC 3.5.1.31 >Formylmethionine deformylase, putative MLMYYSLFLFNLIICCNVTSIYGYIHNVRSLEPYIKNDQIKNYSSNIKQKRKGSLYLLKN EKDEIKIVKYPDPILRRRSEEVTNFDDNLKRVVRKMFDIMYESKGIGLSAPQVNISKRII VWNALYEKRKEENERIFINPSIVEQSLVKLKLIEGCLSFPGIEGKVERPSIVSISYYDIN GYKHLKILKGIHSRIFQHEFDHLNGTLFIDKMTQVDKKKVRPKLNELIRDYKATHSEEPA L >726 bp ATGTTGATGTATTATTCACTTTTCCTTTTTAATTTAATAATATGTTGTAATGTTACAAGT ATTTATGGATATATACACAATGTTAGATCACTTGAACCATATATAAAAAATGATCAGATA AAAAATTATAGTAGTAATATAAAACAAAAGAGAAAAGGCTCTTTATATTTATTAAAAAAT GAAAAGGATGAGATAAAAATCGTCAAGTACCCGGACCCTATATTAAGGCGACGAAGTGAA GAAGTCACAAATTTTGATGATAATTTGAAGAGAGTTGTGAGAAAAATGTTTGATATTATG TACGAGAGCAAAGGTATTGGTTTGTCTGCACCACAAGTAAATATAAGCAAACGAATTATT GTATGGAATGCATTATATGAAAAAAGAAAAGAAGAAAATGAACGAATATTTATTAATCCG TCCATAGTAGAACAGAGTCTAGTTAAATTAAAATTAATAGAAGGATGTTTATCATTTCCT GGAATAGAAGGAAAAGTTGAACGACCTAGTATAGTATCTATATCATATTATGATATTAAT GGATATAAACATTTAAAAATTTTGAAAGGTATACATTCTAGAATATTTCAACATGAATTT GATCATCTTAATGGTACATTATTTATTGATAAAATGACACAAGTCGATAAAAAAAAAGTA AGACCAAAACTTAACGAGCTAATTAGGGATTATAAGGCTACTCACTCAGAAGAACCAGCC CTATAA PF01327 Pep_deformylase function catalytic activity function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function ion binding function cation binding function transition metal ion binding function binding function iron ion binding process macromolecule biosynthesis process protein biosynthesis process metabolism process macromolecule metabolism process physiological process "1
" experimental This compound belongs to the amino fatty acids. These are fatty acids contaning an amine group. Amino Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Carbamic Acids Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative carbamic acid carbamic acid derivative polyol enolate carboxylic acid derivative polyamine carboxylic acid primary aliphatic amine primary amine amine organonitrogen compound logP -2.5 ALOGPS logS -1.8 ALOGPS Water Solubility 3.33e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid ChemAxon Traditional IUPAC Name (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid ChemAxon Molecular Weight 232.2768 ChemAxon Monoisotopic Weight 232.142307138 ChemAxon SMILES C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O ChemAxon Molecular Formula C10H20N2O4 ChemAxon InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1 ChemAxon InChIKey InChIKey=OQNJZSIPDMTUAJ-JGVFFNPUSA-N ChemAxon Polar Surface Area (PSA) 112.65 ChemAxon Refractivity 57.6 ChemAxon Polarizability 24.65 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.71 ChemAxon pKa (strongest basic) 9.45 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444640 PubChem Substance 46505130 PDB DSD BE0001271 ATP-dependent dethiobiotin synthetase BioD 1 Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown ATP-dependent dethiobiotin synthetase BioD 1 Coenzyme transport and metabolism ATP + 7,8-diaminononanoate + CO(2) = ADP + phosphate + dethiobiotin bioD Cytoplasm None 5.64 24140.0 Escherichia coli (strain K12) GenBank Gene Database J04423 GenBank Protein Database 145427 UniProtKB P13000 UniProt Accession BIOD1_ECOLI Dethiobiotin synthase DTB synthetase DTBS EC 6.3.3.3 >Dethiobiotin synthetase MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQ RNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGG WFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTP PGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL >660 bp GTGAGTAAACGTTATTTTGTCACCGGAACGGATACCGAAGTGGGGAAAACTGTCGCCAGT TGTGCACTTTTACAAGCCGCAAAGCGAGCAGGCTACCGGACGGCAGGTTATAAACCGGTC GCCTCTGGCAGCGAAAAGACCCCGGAAGGTTTACGCAATAGCGACGCGCTGGCGTTACAG CGCAACAGCAGCCTGCAGCTGGATTACGCAACAGTAAATCCTTACACCTTCGCAGAACCC ACTTCGCCGCACATCATCAGCGCGCAAGAGGGCAGACCGATAGAATCATTGGTAATGAGC GCCGGATTACGCGCGCTTGAACAACAGGCTGACTGGGTGTTAGTGGAAGGTGCTGGCGGC TGGTTTACGCCGCTTTCTGACACTTTCACTTTTGCAGATTGGGTAACACAGGAACAACTG CCGGTGATACTGGTAGTTGGTGTGAAACTCGGCTGTATTAATCACGCGATGTTGACTGCA CAGGTAATACAACACGCCGGACTGACTCTGGCGGGTTGGGTGGCGAACGATGTTACGCCT CCGGGAAAACGTCACGCTGAATATATGACCACGCTCACCCGCATGATTCCGCGCCGCTGC TGGGAGAGATCCCCTGGCTTGCAGAAAATCCAGAAAATGCGGCAACCGGAAAGTACATAA PF01656 CbiA function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function ligase activity, forming carbon-nitrogen bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function glutaminase activity function nucleotide binding function cyclo-ligase activity function purine nucleotide binding function binding function adenyl nucleotide binding function cobyrinic acid a,c-diamide synthase activity function ATP binding function dethiobiotin synthase activity function catalytic activity function ligase activity process porphyrin biosynthesis process vitamin metabolism process water-soluble vitamin metabolism process cobalamin biosynthesis process physiological process process biotin metabolism process metabolism process heterocycle metabolism process biotin biosynthesis process cellular metabolism process porphyrin metabolism "1
" experimental This compound belongs to the amino fatty acids. These are fatty acids contaning an amine group. Amino Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Amino Fatty Acids Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid derivative enolate carboxylic acid polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.1 ALOGPS logS -1.6 ALOGPS Water Solubility 4.94e+00 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name (7R,8S)-7,8-diaminononanoic acid ChemAxon Traditional IUPAC Name 7,8-diamino-nonanoic acid ChemAxon Molecular Weight 188.2673 ChemAxon Monoisotopic Weight 188.152477894 ChemAxon SMILES C[C@H](N)[C@H](N)CCCCCC(O)=O ChemAxon Molecular Formula C9H20N2O2 ChemAxon InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1 ChemAxon InChIKey InChIKey=KCEGBPIYGIWCDH-JGVFFNPUSA-N ChemAxon Polar Surface Area (PSA) 89.34 ChemAxon Refractivity 51.3 ChemAxon Polarizability 21.85 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.73 ChemAxon pKa (strongest basic) 9.97 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 42085 PubChem Compound 445025 PubChem Substance 46508244 ChemSpider 632 PDB DNN BE0001271 ATP-dependent dethiobiotin synthetase BioD 1 Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown ATP-dependent dethiobiotin synthetase BioD 1 Coenzyme transport and metabolism ATP + 7,8-diaminononanoate + CO(2) = ADP + phosphate + dethiobiotin bioD Cytoplasm None 5.64 24140.0 Escherichia coli (strain K12) GenBank Gene Database J04423 GenBank Protein Database 145427 UniProtKB P13000 UniProt Accession BIOD1_ECOLI Dethiobiotin synthase DTB synthetase DTBS EC 6.3.3.3 >Dethiobiotin synthetase MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQ RNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGG WFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTP PGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL >660 bp GTGAGTAAACGTTATTTTGTCACCGGAACGGATACCGAAGTGGGGAAAACTGTCGCCAGT TGTGCACTTTTACAAGCCGCAAAGCGAGCAGGCTACCGGACGGCAGGTTATAAACCGGTC GCCTCTGGCAGCGAAAAGACCCCGGAAGGTTTACGCAATAGCGACGCGCTGGCGTTACAG CGCAACAGCAGCCTGCAGCTGGATTACGCAACAGTAAATCCTTACACCTTCGCAGAACCC ACTTCGCCGCACATCATCAGCGCGCAAGAGGGCAGACCGATAGAATCATTGGTAATGAGC GCCGGATTACGCGCGCTTGAACAACAGGCTGACTGGGTGTTAGTGGAAGGTGCTGGCGGC TGGTTTACGCCGCTTTCTGACACTTTCACTTTTGCAGATTGGGTAACACAGGAACAACTG CCGGTGATACTGGTAGTTGGTGTGAAACTCGGCTGTATTAATCACGCGATGTTGACTGCA CAGGTAATACAACACGCCGGACTGACTCTGGCGGGTTGGGTGGCGAACGATGTTACGCCT CCGGGAAAACGTCACGCTGAATATATGACCACGCTCACCCGCATGATTCCGCGCCGCTGC TGGGAGAGATCCCCTGGCTTGCAGAAAATCCAGAAAATGCGGCAACCGGAAAGTACATAA PF01656 CbiA function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function ligase activity, forming carbon-nitrogen bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function glutaminase activity function nucleotide binding function cyclo-ligase activity function purine nucleotide binding function binding function adenyl nucleotide binding function cobyrinic acid a,c-diamide synthase activity function ATP binding function dethiobiotin synthase activity function catalytic activity function ligase activity process porphyrin biosynthesis process vitamin metabolism process water-soluble vitamin metabolism process cobalamin biosynthesis process physiological process process biotin metabolism process metabolism process heterocycle metabolism process biotin biosynthesis process cellular metabolism process porphyrin metabolism "1
" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Oxanes 1,2-Diols Hemiacetals Secondary Alcohols 1,2-Aminoalcohols Polyamines Monoalkylamines monosaccharide oxane hemiacetal 1,2-diol secondary alcohol 1,2-aminoalcohol polyol ether polyamine primary aliphatic amine primary amine alcohol amine organonitrogen compound logP -2.1 ALOGPS logS 0.65 ALOGPS Water Solubility 7.22e+02 g/l ALOGPS logP -2 ChemAxon IUPAC Name (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol ChemAxon Molecular Weight 163.1717 ChemAxon Monoisotopic Weight 163.084457909 ChemAxon SMILES C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N ChemAxon Molecular Formula C6H13NO4 ChemAxon InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1 ChemAxon InChIKey InChIKey=RJKBJEZZABBYBA-QYESYBIKSA-N ChemAxon Polar Surface Area (PSA) 95.94 ChemAxon Refractivity 36.04 ChemAxon Polarizability 15.76 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.32 ChemAxon pKa (strongest basic) 8.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936396 PubChem Substance 46507559 ChemSpider 3670282 PDB DAG BE0001243 Cyclomaltodextrin glucanotransferase Bacillus circulans # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cyclomaltodextrin glucanotransferase Carbohydrate transport and metabolism Cyclizes part of a 1,4-alpha-D-glucan chain by formation of a 1,4-alpha-D-glucosidic bond Cytoplasmic None 6.65 78047.0 Bacillus circulans GenBank Gene Database X68326 GenBank Protein Database 39420 UniProtKB P30920 UniProt Accession CDGT1_BACCI CGTase Cyclodextrin-glycosyltransferase Cyclomaltodextrin glucanotransferase precursor EC 2.4.1.19 >Cyclomaltodextrin glucanotransferase precursor MFQMAKRAFLSTTLTLGLLAGSALPFLPASAVYADPDTAVTNKQSFSTDVIYQVFTDRFL DGNPSNNPTGAAYDATCSNLKLYCGGDWQGLINKINDNYFSDLGVTALWISQPVENIFAT INYSGVTNTAYHGYWARDFKKTNPYFGTMADFQNLITTAHAKGIKIVIDFAPNHTSPAME TDTSFAENGRLYDNGTLVGGYTNDTNGYFHHNGGSDFSSLENGIYKNLYDLADFNHNNAT IDKYFKDAIKLWLDMGVDGIRVDAVKHMPLGWQKSWMSSIYAHKPVFTFGEWFLGSAASD ADNTDFANKSGMSLLDFRFNSAVRNVFRDNTSNMYALDSMINSTATDYNQVNDQVTFIDN HDMDRFKTSAVNNRRLEQALAFTLTSRGVPAIYYGTEQYLTGNGDPDNRAKMPSFSKSTT AFNVISKLAPLRKSNPAIAYGSTQQRWINNDVYVYERKFGKSVAVVAVNRNLSTSASITG LSTSLPTGSYTDVLGGVLNGNNITSTNGSINNFTLAAGATAVWQYTTAETTPTIGHVGPV MGKPGNVVTIDGRGFGSTKGTVYFGTTAVTGAAITSWEDTQIKVTIPSVAAGNYAVKVAA SGVNSNAYNNFTILTGDQVTVRFVVNNASTTLGQNLYLTGNVAELGNWSTGSTAIGPAFN QVIHQYPTWYYDVSVPAGKQLEFKFFKKNGSTITWESGSNHTFTTPASGTATVTVNWQ >2157 bp ATGTTTCAAATGGCCAAACGCGCATTCCTCAGCACCACACTGACCCTCGGCTTGCTTGCC GGCAGCGCCCTGCCGTTCTTGCCAGCTTCCGCTGTATACGCCGATCCGGACACTGCTGTG ACCAACAAACAGAGCTTCAGTACAGATGTGATCTACCAAGTATTTACGGATCGCTTTTTG GACGGCAATCCCTCCAACAACCCCACCGGAGCCGCTTATGATGCCACATGCAGCAATTTG AAGCTGTACTGCGGCGGAGACTGGCAAGGGTTAATCAACAAAATCAACGATAACTATTTC AGTGATCTGGGTGTCACAGCGTTGTGGATCTCCCAGCCTGTCGAAAATATTTTTGCGACG ATCAACTATAGCGGTGTAACCAATACTGCCTACCACGGCTACTGGGCTCGAGACTTCAAA AAGACCAATCCGTACTTCGGCACGATGGCGGACTTTCAGAACCTGATTACGACGGCTCAT GCCAAAGGCATCAAGATTGTCATTGACTTTGCACCGAATCACACCTCTCCAGCGATGGAA ACCGACACCTCTTTTGCCGAAAATGGCAGACTGTACGATAACGGTACACTGGTAGGCGGT TATACCAATGATACCAACGGGTACTTCCATCACAATGGCGGCTCCGACTTCTCTTCCCTG GAGAACGGCATCTACAAAAACCTGTATGACCTGGCCGACTTCAACCACAATAATGCGACC ATCGACAAATACTTCAAAGATGCGATCAAACTGTGGCTTGATATGGGCGTTGACGGTATT CGGGTGGATGCGGTGAAACATATGCCTCTCGGTTGGCAAAAGAGCTGGATGTCCTCCATC TACGCACACAAACCCGTGTTCACTTTTGGAGAATGGTTCTTGGGATCAGCTGCATCCGAT GCAGATAACACGGATTTTGCTAACAAGTCTGGTATGAGCCTGCTCGACTTCCGCTTTAAC TCTGCGGTGCGTAATGTGTTCCGTGACAACACGTCCAACATGTACGCTCTGGATTCCATG ATTAACAGCACAGCTACGGACTACAACCAAGTGAACGATCAGGTGACGTTCATCGACAAC CATGATATGGATCGTTTCAAAACAAGTGCGGTCAACAATCGCCGTCTGGAACAGGCTTTG GCCTTCACATTGACTTCACGTGGTGTACCTGCCATCTACTATGGTACTGAACAGTATTTG ACGGGGAATGGCGATCCAGATAACCGGGCCAAAATGCCTTCGTTCTCCAAATCCACTACA GCTTTTAACGTCATAAGTAAACTCGCGCCTCTGCGCAAATCCAATCCGGCCATTGCCTAC GGTTCCACACAGCAGCGCTGGATTAATAATGATGTATATGTTTATGAGCGTAAATTCGGC AAGAGCGTAGCCGTTGTCGCGGTAAACCGCAATCTTTCCACGTCTGCAAGCATTACAGGG TTAAGCACTTCCCTGCCTACAGGCTCATACACGGATGTGCTTGGCGGGGTGCTGAACGGA AATAACATCACCTCCACGAATGGTAGCATTAACAACTTCACCCTTGCTGCGGGTGCAACG GCAGTATGGCAATACACAACTGCCGAAACAACACCAACCATCGGTCATGTTGGTCCGGTT ATGGGGAAACCCGGTAATGTGGTGACAATTGATGGCCGTGGATTCGGCTCGACGAAAGGC ACGGTCTACTTCGGCACTACAGCGGTTACCGGAGCAGCGATTACGTCTTGGGAAGATACA CAGATTAAAGTAACCATCCCTTCCGTTGCCGCTGGCAACTATGCAGTCAAAGTTGCGGCA AGCGGGGTAAACAGCAATGCATACAACAACTTCACCATCCTGACTGGCGATCAGGTCACC GTTCGCTTCGTCGTAAACAATGCGTCCACAACGCTTGGACAGAACCTCTATTTGACAGGC AACGTAGCCGAGCTTGGCAACTGGAGCACCGGTTCGACTGCCATTGGACCCGCATTCAAT CAGGTCATTCATCAATACCCAACCTGGTACTATGATGTCAGCGTACCGGCAGGCAAACAG CTGGAGTTCAAATTTTTCAAGAAAAACGGTTCAACGATTACATGGGAAAGCGGTTCTAAC CACACATTCACTACACCAGCGAGCGGAACAGCCACCGTTACGGTGAACTGGCAGTAA PF01833 TIG PF00128 Alpha-amylase PF02806 Alpha-amylase_C PF00686 CBM_20 function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism "1
" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Oxanes 1,2-Diols Hemiacetals Secondary Alcohols 1,2-Aminoalcohols Polyamines Monoalkylamines monosaccharide oxane hemiacetal 1,2-diol secondary alcohol 1,2-aminoalcohol polyol ether polyamine primary aliphatic amine primary amine alcohol amine organonitrogen compound logP -2.1 ALOGPS logS 0.65 ALOGPS Water Solubility 7.22e+02 g/l ALOGPS logP -2 ChemAxon IUPAC Name (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol ChemAxon Molecular Weight 163.1717 ChemAxon Monoisotopic Weight 163.084457909 ChemAxon SMILES C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N ChemAxon Molecular Formula C6H13NO4 ChemAxon InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1 ChemAxon InChIKey InChIKey=RJKBJEZZABBYBA-QYESYBIKSA-N ChemAxon Polar Surface Area (PSA) 95.94 ChemAxon Refractivity 36.04 ChemAxon Polarizability 15.76 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.32 ChemAxon pKa (strongest basic) 8.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936396 PubChem Substance 46507710 PDB AGL BE0001671 Alpha-amylase 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alpha-amylase 1 Carbohydrate transport and metabolism Endohydrolysis of 1,4-alpha-D-glucosidic linkages in oligosaccharides and polysaccharides AMY1A 1p21 Secreted protein None 6.92 57768.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:474 GenAtlas AMY1A GeneCards AMY1A GenBank Gene Database M18786 GenBank Protein Database 178585 UniProtKB P04745 UniProt Accession AMY1_HUMAN 1,4-alpha-D-glucan glucanohydrolase EC 3.2.1.1 Salivary alpha-amylase precursor >Salivary alpha-amylase precursor MKLFWLLFTIGFCWAQYSSNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPP NENVAIHNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGN AVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLSGL LDLALGKDYVRSKIAEYMNHLIDIGVAGFRIDASKHMWPGDIKAILDKLHNLNSNWFPEG SKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWG FMPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWP RYFENGKDVNDWVGPPNDNGVTKEVTINPDTTCGNDWVCEHRWRQIRNMVNFRNVVDGQP FTNWYDNGSNQVAFGRGNRGFIVFNNDDWTFSLTLQTGLPAGTYCDVISGDKINGNCTGI KIYVSDDGKAHFSISNSAEDPFIAIHAESKL >1536 bp ATGAAGCTCTTTTGGTTGCTTTTCACCATTGGGTTCTGCTGGGCTCAGTATTCCTCAAAT ACACAACAAGGACGAACATCTATTGTTCATCTGTTTGAATGGCGATGGGTTGATATTGCT CTTGAATGTGAGCGATATTTAGCTCCCAAGGGATTTGGAGGGGTTCAGGTCTCTCCACCA AATGAAAATGTTGCCATTCACAACCCTTTCAGACCTTGGTGGGAAAGATACCAACCAGTT AGCTATAAATTATGCACAAGATCTGGAAATGAAGATGAATTTAGAAACATGGTGACTAGA TGCAACAATGTTGGGGTTCGTATTTATGTGGATGCTGTAATTAATCATATGTGTGGTAAT GCTGTGAGTGCAGGAACAAGCAGTACCTGTGGAAGTTACTTCAACCCTGGAAGTAGGGAC TTTCCAGCAGTCCCATATTCTGGATGGGATTTTAATGATGGTAAATGTAAAACTGGAAGT GGAGATATCGAGAACTATAATGATGCTACTCAGGTCAGAGATTGTCGTCTGTCTGGTCTT CTCGATCTTGCACTGGGGAAGGATTATGTGCGTTCTAAGATTGCCGAATATATGAACCAT CTCATTGACATTGGTGTTGCAGGGTTCAGAATTGATGCTTCCAAGCACATGTGGCCTGGA GACATAAAGGCAATTTTGGACAAACTGCATAATCTAAACAGTAACTGGTTCCCGGAAGGT AGTAAACCTTTCATTTACCAGGAGGTAATTGATCTGGGTGGTGAGCCAATTAAAAGCAGT GACTACTTTGGTAATGGCCGGGTGACAGAATTCAAGTATGGTGCAAAACTCGGCACAGTT ATTCGCAAGTGGAATGGAGAGAAGATGTCTTACTTAAAGAACTGGGGAGAAGGTTGGGGT TTCATGCCTTCTGACAGAGCGCTTGTCTTTGTGGATAACCATGACAATCAACGAGGACAT GGCGCTGGAGGAGCCTCTATACTTACCTTCTGGGATGCTAGGCTGTACAAAATGGCAGTT GGATTTATGCTTGCTCATCCTTATGGATTTACACGAGTAATGTCAAGCTACCGTTGGCCA AGATATTTTGAAAATGGAAANGATGTTAATGATTGGGTTGGGCCACCAAATGATAATGGA GTAACTAAAGAAGTTACTATTAATCCAGACACTACTTGTGGCAATGACTGGGTCTGTGAA CATCGATGGCGCCAAATAAGGAACATGGTTAATTTCCGCAATGTAGTGGATGGCCAGCCT TTTACAAACTGGTATGATAATGGGAGCAACCAAGTGGCTTTTGGGAGAGGAAACAGAGGA TTCATTGTTTTCAACAATGATGACTGGACATTTTCTTTAACTTTGCAAACTGGTCTTCCT GCTGGCACATACTGTGATGTCATTTCTGGAGATAAAATTAATGGCAACTGCACAGGCATT AAAATCTACGTTTCTGATGATGGCAAAGCTCATTTTTCTATTAGTAACTCTGCTGAAGAT CCATTTATTGCAATTCATGCTGAATCTAAATTGTAA PF00128 Alpha-amylase PF02806 Alpha-amylase_C function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0002639 Pancreatic alpha-amylase Human unknown Pancreatic alpha-amylase Involved in alpha-amylase activity Endohydrolysis of 1,4-alpha-D-glucosidic linkages in oligosaccharides and polysaccharides AMY2A 1p21 Secreted protein None 7.05 57707.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:477 GenAtlas AMY2A GenBank Gene Database M18785 UniProtKB P04746 UniProt Accession AMYP_HUMAN 1,4-alpha-D- glucan glucanohydrolase EC 3.2.1.1 PA Pancreatic alpha-amylase precursor >Pancreatic alpha-amylase MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPP NENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGN AVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGL LDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAG SKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWG FVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWP RQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQP FTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGI KIYVSDDGKAHFSISNSAEDPFIAIHAESKL >1536 bp ATGAAGTTCTTTCTGTTGCTTTTCACCATTGGGTTCTGCTGGGCTCAGTATTCCCCAAAT ACACAACAAGGACGGACATCTATTGTTCATCTGTTTGAATGGCGATGGGTTGATATTGCT CTTGAATGTGAGCGATATTTAGCTCCGAAGGGATTTGGAGGGGTTCAGGTCTCTCCACCA AATGAAAATGTTGCAATTTACAACCCTTTCAGACCTTGGTGGGAAAGATACCAACCAGTT AGCTATAAATTATGCACAAGATCTGGAAATGAAGATGAATTTAGAAACATGGTGACTAGA TGTAACAATGTTGGGGTTCGTATTTATGTGGATGCTGTAATTAATCATATGTGTGGTAAC GCTGTGAGTGCAGGAACAAGCAGTACCTGTGGAAGTTACTTCAACCCTGGAAGTAGGGAC TTTCCAGCAGTCCCATATTCTGGATGGGATTTCAATGATGGTAAATGTAAAACTGGAAGT GGAGATATCGAGAACTACAATGATGCTACTCAGGTCAGAGATTGTCGTCTGACTGGTCTT CTTGATCTTGCACTGGAGAAGGATTACGTGCGTTCTAAGATTGCCGAATATATGAACCAT CTCATTGACATTGGTGTTGCAGGGTTCAGACTTGATGCTTCCAAGCACATGTGGCCTGGA GACATAAAGGCAATTTTGGACAAACTGCATAATCTAAACAGTAACTGGTTCCCTGCAGGA AGTAAACCTTTCATTTACCAGGAGGTAATTGATCTGGGTGGTGAGCCAATTAAAAGCAGT GACTACTTTGGTAATGGCCGGGTGACAGAATTCAAGTATGGTGCAAAACTCGGCACAGTT ATTCGCAAGTGGAATGGAGAGAAGATGTCTTACTTAAAGAACTGGGGAGAAGGTTGGGGT TTCGTACCTTCTGACAGAGCGCTTGTCTTTGTGGATAACCATGACAATCAACGAGGACAT GGGGCTGGAGGAGCCTCTATTCTTACCTTCTGGGATGCTAGGCTGTACAAAATGGCAGTT GGATTTATGCTTGCTCATCCTTACGGATTTACACGAGTAATGTCAAGCTACCGTTGGCCA AGACAGTTTCAAAATGGAAACGATGTTAATGATTGGGTTGGGCCACCAAATAATAATGGA GTAATTAAAGAAGTTACTATTAATCCAGACACTACTTGTGGCAATGACTGGGTCTGTGAA CATCGATGGCGCCAAATAAGGAACATGGTTATTTTCCGCAATGTAGTGGATGGCCAGCCT TTTACAAATTGGTATGATAATGGGAGCAACCAAGTGGCTTTTGGGAGAGGAAACAGAGGA TTCATTGTTTTCAACAATGATGACTGGTCATTTTCTTTAACTTTGCAAACTGGTCTTCCT GCTGGCACATACTGTGATGTCATTTCTGGAGATAAAATTAATGGCAATTGCACAGGCATT AAAATTTACGTTTCTGATGATGGCAAAGCTCATTTTTCTATTAGTAACTCTGCTGAAGAT CCATTTATTGCAATTCATGCTGAATCTAAATTGTAA PF00128 Alpha-amylase PF02806 Alpha-amylase_C function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002639 Pancreatic alpha-amylase Human unknown Pancreatic alpha-amylase Involved in alpha-amylase activity Endohydrolysis of 1,4-alpha-D-glucosidic linkages in oligosaccharides and polysaccharides AMY2A 1p21 Secreted protein None 7.05 57707.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:477 GenAtlas AMY2A GenBank Gene Database M18785 UniProtKB P04746 UniProt Accession AMYP_HUMAN 1,4-alpha-D- glucan glucanohydrolase EC 3.2.1.1 PA Pancreatic alpha-amylase precursor >Pancreatic alpha-amylase MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPP NENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGN AVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGL LDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAG SKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWG FVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWP RQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQP FTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGI KIYVSDDGKAHFSISNSAEDPFIAIHAESKL >1536 bp ATGAAGTTCTTTCTGTTGCTTTTCACCATTGGGTTCTGCTGGGCTCAGTATTCCCCAAAT ACACAACAAGGACGGACATCTATTGTTCATCTGTTTGAATGGCGATGGGTTGATATTGCT CTTGAATGTGAGCGATATTTAGCTCCGAAGGGATTTGGAGGGGTTCAGGTCTCTCCACCA AATGAAAATGTTGCAATTTACAACCCTTTCAGACCTTGGTGGGAAAGATACCAACCAGTT AGCTATAAATTATGCACAAGATCTGGAAATGAAGATGAATTTAGAAACATGGTGACTAGA TGTAACAATGTTGGGGTTCGTATTTATGTGGATGCTGTAATTAATCATATGTGTGGTAAC GCTGTGAGTGCAGGAACAAGCAGTACCTGTGGAAGTTACTTCAACCCTGGAAGTAGGGAC TTTCCAGCAGTCCCATATTCTGGATGGGATTTCAATGATGGTAAATGTAAAACTGGAAGT GGAGATATCGAGAACTACAATGATGCTACTCAGGTCAGAGATTGTCGTCTGACTGGTCTT CTTGATCTTGCACTGGAGAAGGATTACGTGCGTTCTAAGATTGCCGAATATATGAACCAT CTCATTGACATTGGTGTTGCAGGGTTCAGACTTGATGCTTCCAAGCACATGTGGCCTGGA GACATAAAGGCAATTTTGGACAAACTGCATAATCTAAACAGTAACTGGTTCCCTGCAGGA AGTAAACCTTTCATTTACCAGGAGGTAATTGATCTGGGTGGTGAGCCAATTAAAAGCAGT GACTACTTTGGTAATGGCCGGGTGACAGAATTCAAGTATGGTGCAAAACTCGGCACAGTT ATTCGCAAGTGGAATGGAGAGAAGATGTCTTACTTAAAGAACTGGGGAGAAGGTTGGGGT TTCGTACCTTCTGACAGAGCGCTTGTCTTTGTGGATAACCATGACAATCAACGAGGACAT GGGGCTGGAGGAGCCTCTATTCTTACCTTCTGGGATGCTAGGCTGTACAAAATGGCAGTT GGATTTATGCTTGCTCATCCTTACGGATTTACACGAGTAATGTCAAGCTACCGTTGGCCA AGACAGTTTCAAAATGGAAACGATGTTAATGATTGGGTTGGGCCACCAAATAATAATGGA GTAATTAAAGAAGTTACTATTAATCCAGACACTACTTGTGGCAATGACTGGGTCTGTGAA CATCGATGGCGCCAAATAAGGAACATGGTTATTTTCCGCAATGTAGTGGATGGCCAGCCT TTTACAAATTGGTATGATAATGGGAGCAACCAAGTGGCTTTTGGGAGAGGAAACAGAGGA TTCATTGTTTTCAACAATGATGACTGGTCATTTTCTTTAACTTTGCAAACTGGTCTTCCT GCTGGCACATACTGTGATGTCATTTCTGGAGATAAAATTAATGGCAATTGCACAGGCATT AAAATTTACGTTTCTGATGATGGCAAAGCTCATTTTTCTATTAGTAACTCTGCTGAAGAT CCATTTATTGCAATTCATGCTGAATCTAAATTGTAA PF00128 Alpha-amylase PF02806 Alpha-amylase_C function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process unknown unknown "1
" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Oxanes Hemiacetals 1,2-Diols Secondary Alcohols 1,2-Aminoalcohols Polyamines Primary Alcohols Monoalkylamines monosaccharide oxane 1,2-aminoalcohol secondary alcohol 1,2-diol hemiacetal polyol ether polyamine primary alcohol primary aliphatic amine alcohol amine primary amine organonitrogen compound logP -2.7 ALOGPS logS 0.48 ALOGPS Water Solubility 5.37e+02 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2R,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol ChemAxon Traditional IUPAC Name (2R,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol ChemAxon Molecular Weight 179.1711 ChemAxon Monoisotopic Weight 179.079372531 ChemAxon SMILES N[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C6H13NO5 ChemAxon InChI InChI=1S/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 ChemAxon InChIKey InChIKey=BXZVZSSSRTUQJP-VFUOTHLCSA-N ChemAxon Polar Surface Area (PSA) 116.17 ChemAxon Refractivity 37.58 ChemAxon Polarizability 16.91 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 11.32 ChemAxon pKa (strongest basic) 8.18 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447601 PubChem Substance 46506942 PDB GDA "1
" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Oxanes Hemiacetals 1,2-Diols Secondary Alcohols 1,2-Aminoalcohols Polyamines Primary Alcohols Monoalkylamines monosaccharide oxane 1,2-aminoalcohol secondary alcohol 1,2-diol hemiacetal polyol ether polyamine primary alcohol primary aliphatic amine alcohol amine primary amine organonitrogen compound logP -2.7 ALOGPS logS 0.49 ALOGPS Water Solubility 5.51e+02 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol ChemAxon Traditional IUPAC Name 2-deoxy-2-aminogalactose ChemAxon Molecular Weight 179.1711 ChemAxon Monoisotopic Weight 179.079372531 ChemAxon SMILES N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O ChemAxon Molecular Formula C6H13NO5 ChemAxon InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 ChemAxon InChIKey InChIKey=MSWZFWKMSRAUBD-VFUOTHLCSA-N ChemAxon Polar Surface Area (PSA) 116.17 ChemAxon Refractivity 37.58 ChemAxon Polarizability 16.88 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 11.73 ChemAxon pKa (strongest basic) 8.23 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449462 PubChem Substance 46507459 ChemSpider 719 PDB 1GN BE0001008 Galectin-7 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Galectin-7 Involved in sugar binding Could be involved in cell-cell and/or cell-matrix interactions necessary for normal growth control. Pro-apoptotic protein that functions intracellularly upstream of JNK activation and cytochrome c release LGALS7 19q13.2 Cytoplasm. Nucleus. Secreted protein (Potential). Note=May be secreted by a non-classical secretory None 7.79 15075.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6568 GenAtlas LGALS7 GeneCards LGALS7 GenBank Gene Database L07769 GenBank Protein Database 182132 UniProtKB P47929 UniProt Accession LEG7_HUMAN Gal-7 HKL-14 p53-induced protein 1 PI7 >Galectin-7 MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEV VFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVR LVEVGGDVQLDSVRIF >411 bp ATGTCCAACGTCCCCCACAAGTCCTCGCTGCCCGAGGGCATCCGCCCTGGCACGGTGCTG AGAATTCGCGGCTTGGTTCCTCCCAATGCCAGCAGGTTCCATGTAAACCTGCTGTGCGGG GAGGAGCAGGGCTCCGATGCCGCCCTGCATTTCAACCCCCGGCTGGACACGTCGGAGGTG GTCTTCAACAGCAAGGAGCAAGGCTCCTGGGGCCGCGAGGAGCGCGGGCCGGGCGTTCCT TTCCAGCGCGGGCAGCCCTTCGAGGTGCTCATCATCGCGTCAGACGACGGCTTCAAGGCC GTGGTTGGGGACGCCCAGTACCACCACTTCCGCCACCGCCTGCCGCTGGCGCGCGTGCGC CTGGTGGAGGTGGGCGGGGACGTGCAGCTGGACTCCGTGAGGATCTTCTGA PF00337 Gal-bind_lectin function binding function carbohydrate binding function sugar binding "1
Skipped 6,700 rows
"Ragweed pollen extract has been developed by Curalogic. The company has initiated a phase III trial with its product for oral immunotherapy of ragweed allergy. While traditional disease-modifying immunotherapeutics are administered by subcutaneous injection, Curalogic has developed a more convenient orally administered drug. "1
"Raltegravir is an antiretroviral drug produced by Merck & Co., used to treat HIV infection. It received approval by the U.S. Food and Drug Administration (FDA) on 12 October 2007, the first of a new class of HIV drugs, the integrase inhibitors, to receive such approval. [Wikipedia]"1
"Raltitrexed (brand name Tomudex®) is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase."1
"Ramelteon is the first in a new class of sleep agents that selectively binds to the melatonin receptors in the suprachiasmatic nucleus (SCN). It is used for insomnia, particularly delayed sleep onset. Ramelteon has not been shown to produce dependence and has shown no potential for abuse."1
"Ramipril is a prodrug belonging to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is metabolized to ramiprilat in the liver and, to a lesser extent, kidneys. Ramiprilat is a potent, competitive inhibitor of ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Ramipril may be used in the treatment of hypertension, congestive heart failure, nephropathy, and to reduce the rate of death, myocardial infarction and stroke in individuals at high risk of cardiovascular events. "1
"Ramoplanin is a novel glycolipodepsipeptide antibiotic under development for the treatment of CDAD."1
"Ranibizumab is a recombinant humanized IgG1 kappa isotype monoclonal antibody fragment designed for intraocular use. Ranibizumab binds to and inhibits the biologic activity of human vascular endothelial growth factor A (VEGF-A). Ranibizumab has a molecular weight of approximately 48 kilodaltons and is produced by an E. coli expression system in a nutrient medium containing the antibiotic tetracycline (tetracycline is not detectable in the final product). Ranibizumab is marketed under the name Lucentis®. It is indicated for the treatment of macular edema after retinal vein occlusion, age-related macular degeneration (wet), and diabetic macular edema. "1
"Ranolazine is an antianginal medication. On January 31, 2006, ranolazine was approved for use in the United States by the FDA for the treatment of chronic angina. [Wikipedia]"1
"Ranpirnase is a ribonuclease enzyme found in <i>Rana pipiens</i> oocytes. It is being studied in the treatment of cancer. It is manufactured by Alfacell Corporation. It is the first ribonuclease to enter cancer clinical trials."1
"Rapacuronium was withdrawn in 2001 in many countries due to risk of fatal bronchospasm."1
"Rasagiline is an irreversible inhibitor of monoamine oxidase and is used as a monotherapy in early Parkinson's disease or as an adjunct therapy in more advanced cases."1
"Rasburicase is a recombinant urate-oxidase enzyme produced by a genetically modified <i>Saccharomyces cerevisiae</i> strain. The cDNA coding for rasburicase was cloned from a strain of <i>Aspergillus flavus</i>."1
"Raxibacumab is a human IgG1λ monoclonal antibody that binds the protective antigen (PA) component of B. anthracis toxin. Raxibacumab has a molecular weight of approximately 146 kilodaltons. Raxibacumab is produced by recombinant DNA technology in a murine cell expression system. FDA approved on December 14, 2012."1
"ReN001 is a clonal human neural stem cell line developed for clinical use in the treatment of stable disability after stroke. ReN001 a strong candidate for one of the first cell-based IND applications to be submitted to the Food and Drug Administration in the United States for consideration for the treatment of stroke in humans."1
"Reboxetine is an antidepressant drug used in the treatment of clinical depression, panic disorder and ADD/ADHD. Its mesylate (i.e. methanesulfonate) salt is sold under tradenames including Edronax, Norebox, Prolift, Solvex, Davedax or Vestra. Reboxetine has two chiral centers, but it only exists as two enantiomers, (R,R)-(-)- and (S,S)-(+)-reboxetine."1
"Recombinant human alpha-galactosidase A. The mature protein is composed of 2 subunits of 398 residues. Protein is glycosylated and produced by CHO cells"1
"Recombinant human chorionic gonadotropin with 2 subunits, alpha = 92 residues, beta = 145 residues, each with N-and O-linked carbohydrate moieties linked to ASN-52 and ASN-78 (on alpha subunit) and ASN-13, ASN-30, SER-121, SER-127, SER-132 and SER-138 (on beta subunit). The primary structure of the alpha-chain of r-hCG is identical to that of the alpha-chain of hCG, FSH and LH."1
"Recombinant human coagulation Factor VIIa (rFVIIa), intended for promoting hemostasis by activating the extrinsic pathway of the coagulation cascade.1 NovoSeven is a vitamin K-dependent glycoprotein consisting of 406 amino acid residues. Cloned and expressed in hamster kidney cells, the protein is catalytically active in a two-chain form."1
"Recombinant human growth hormone (somatotropin) 191 residues, MW 22.1 kD, synthesized in E. coli"1
"Recombinant human relaxin is a hormone produced during pregnancy that facilitates the birth process by causing a softening and lengthening of the cervix and the pubic symphysis (the place where the pubic bones come together).It is a heterodimer protein secreted by the corpus luteum and placenta during pregnancy."1
"Recombinant humanized IgG4, kappa antibody conjugated with a cytotoxic antitumor antibiotic, calicheamicin, isolated from fermentation of a bacterium, Micromonospora echinospora ssp. calichensis. The antibody portion of Mylotarg binds specifically to the CD33 antigen, The anti-CD33 hP67.6 antibody is produced by mammalian cell suspension culture using a myeloma NS0 cell line. Gemtuzumab ozogamicin (trade name Mylotarg) was withdrawn in 2010 when a clinical trial showed the drug increased patient death and exhibited no advantages over traditional cancer therapies. "1
"Reduced Fab fragment of the murine IgG1 monoclonal antibody IMMU-4 (also called NP-4) with specificity for carcinoembryonic antigen (CEA) covalently labeled with Technitium 99. The molecule has a molecular weight of ~54,000 Daltons."1
"Regadenoson is an A2A adenosine receptor agonist that causes coronary vasodilation and used for myocardial perfusion imagining. Manufactured by Astellas and FDA approved April 10, 2008. "1
"Reglixane, an isoxazolidine-3,5-dione derivative, is being developed by Pfizer for the treatment of diabetes. It is the first non-thiazolidenedione to enter clinical trials."1
"Regorafenib is an orally-administered inhibitor of multiple kinases. It is used for the treatment of metastatic colorectal cancer and advanced gastrointestinal stromal tumours. FDA approved on September 27, 2012. "1
"Remifentanil (marketed by Abbott as Ultiva) is a potent ultra short-acting synthetic opioid analgesic drug. It is given to patients during surgery to relieve pain and as an adjunct to an anaesthetic. Remifentanil is a specific mu-type-opioid receptor agonist. Hence, it causes a reduction in sympathetic nervous system tone, respiratory depression and analgesia."1
"Remikiren is an orally active, high specificity renin inhibitor."1
"Renzapride is currently in Phase III clinical development in the United States for the treatment of constipation-predominant irritable bowel syndrome (IBS-C). It is also potentially effective for irritable bowel syndrome with alternating stool pattern (IBS-A). It is being developed by Alizyme of the UK. [Wikipedia]"1
"Repaglinide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It belongs to the meglitinide class of short-acting insulin secretagogues, which act by binding to β cells of the pancreas to stimulate insulin release. Repaglinide induces an early insulin response to meals decreasing postprandial blood glucose levels. It should only be taken with meals and meal-time doses should be skipped with any skipped meal. Approximately one month of therapy is required before a decrease in fasting blood glucose is seen. Meglitnides may have a neutral effect on weight or cause a slight increase in weight. The average weight gain caused by meglitinides appears to be lower than that caused by sulfonylureas and insulin and appears to occur only in those naïve to oral antidiabetic agents. Due to their mechanism of action, meglitinides may cause hypoglycemia although the risk is thought to be lower than that of sulfonylureas since their action is dependent on the presence of glucose. In addition to reducing postprandial and fasting blood glucose, meglitnides have been shown to decrease glycosylated hemoglobin (HbA1c) levels, which are reflective of the last 8-10 weeks of glucose control. Meglitinides appear to be more effective at lowering postprandial blood glucose than metformin, sulfonylureas and thiazolidinediones. Repaglinide is extensively metabolized in the liver and excreted in bile. Repaglinide metabolites do not possess appreciable hypoglycemic activity. Approximately 90% of a single orally administered dose is eliminated in feces and 8% in urine. "1
"Rescinnamine is an angiotensin-converting enzyme inhibitor used as an antihypertensive drug. It is an alkaloid obtained from <i>Rauwolfia serpentina</i> and other species of <i>Rauwolfia</i>. [Wikipedia]"1
"Resveratrol (3,5,4'-trihydroxystilbene) is a polyphenolic phytoalexin. It is a stilbenoid, a derivate of stilbene, and is produced in plants with the help of the enzyme stilbene synthase. It exists as two structural isomers: cis-(Z) and trans-(E), with the trans-isomer shown in the top image. The trans- form can undergo isomerisation to the cis- form when heated or exposed to ultraviolet irradiation. In a 2004 issue of Science, Dr. Sinclair of Harvard University said resveratrol is not an easy molecule to protect from oxidation. It has been claimed that it is readily degraded by exposure to light, heat, and oxygen. However, studies find that Trans-resveratrol undergoes negligible oxidation in normal atmosphere at room temperature. [Wikipedia]"1
"Retapamulin is a topical antibiotic developed by GlaxoSmithKline. It was approved by the United States Food and Drug Administration in April 2007 for the treatment of bacterial skin infections such as impetigo. It is marketed as an ointment under the name brand Altabax."1
"Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of carotenoids found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products. [PubChem]"1
"Ridogrel is a dual action drug useful for the prevention of systemic thrombo-embolism and as an adjunctive agent to thrombolytic therapy in acute myocardial infarction. However, there currently are no clinical indications for preferential use of ridogrel over aspirin."1
"Rifapentine is an antibiotic drug used in the treatment of tuberculosis. It inhibits DNA-dependent RNA polymerase activity in susceptible cells. Specifically, it interacts with bacterial RNA polymerase but does not inhibit the mammalian enzyme."1
"Rifaximin is a semisynthetic, rifamycin-based non-systemic antibiotic, meaning that the drug will not pass the gastrointestinal wall into the circulation as is common for other types of orally administered antibiotics. It is used to treat diarrhea caused by E. coli."1
"Rilapladib is the third genomics-derived small molecule drug arising from the Human Genome Sciences-GlaxoSmithKline collaboration to enter clinical development. It is a lipoprotein-associated phospholipase A2 (Lp-PLA2) inhibitor. Lp-PLA2 is an enzyme associated with the formation of atherosclerotic plaques."1
"Rilonacept is a dimeric fusion protein consisting of portions of IL-1R and the IL-1R accessory protein linked to the Fc portion of immunoglobulin G1. Rilonacept functions as an interleukin 1 inhibitor and is used in the treatment of CAPS, also known as cryopyrin-associated periodic syndromes, including familial cold auto-inflammatory syndrome (FCAS) and Muckle-Wells Syndrome (MWS), in adults and children greater than 12 years old. "1
"Rilpivirine is non-nucleoside reverse transcriptase inhibitor (NNRTI) which is used for the treatment of HIV-1 infections in treatment-naive patients. It is a diarylpyrimidine, a class of molecules that resemble pyrimidine nucleotides found in DNA. Because of its flexible chemical structure, resistance of rilpivirine is less likely to develop than other NNRTI's. FDA approved on May 20, 2011. "1
"Rimexolone is a glucocorticoid steroid used to treat inflammation in the eye. It is marketed as a 1% eye drop solution under the trade name Vexol"1
"Rimonabant is an anorectic anti-obesity drug produced and marketed by Sanofi-Aventis. It is an inverse agonist for the cannabinoid receptor CB1. Its main avenue of effect is reduction in appetite. Rimonabant is the first selective CB1 receptor blocker to be approved for use anywhere in the world. Rimonabant is approved in 38 countries including the E.U., Mexico, and Brazil. It was rejected for approval for use in the United States. This decision was made after a U.S. advisory panel recommended the medicine not be approved because it may increase suicidal thinking and depression."1
"Risedronate is a bisphosphonate used to strengthen bone, treat or prevent osteoporosis, and treat Paget's disease of bone."1
"Risperidone, a benzisoxazole derivative, is an atypical antipsychotic drug with high affinity for 5-hydrotryptamine (5-HT) and dopamine D2 receptors. It is used primarily in the management of schizophrenia, inappropriate behavior in severe dementia and manic episodes associated with bipolar I disorder. Risperidone is effective for treating the positive and negative symptoms of schizophrenia owing to its affinity for its “loose� binding affinity for dopamine D2 receptors and additional 5-HT antagonism compared to first generation antipsychotics, which are strong, non-specific dopamine D2 receptor antagonists."1
"Rituxan is a genetically engineered chimeric murine/human monoclonal antibody directed against the CD20 antigen found on the surface of normal and malignant B lymphocytes. The antibody is an IgG1 kappa immunoglobulin containing murine light- and heavy-chain variable region sequences and human constant region sequences. Rituximab is composed of two heavy chains of 451 amino acids and two light chains of 213 amino acids"1
"Rivaroxaban is an anticoagulant and the first orally active direct factor Xa inhibitor. Unlike warfarin, routine lab monitoring of INR is not necessary. However there is no antidote available in the event of a major bleed. Only the 10 mg tablet can be taken without regard to food. The 15 mg and 20 mg tablet should be taken with food. FDA approved on July 1, 2011. "1
"Rivastigmine is a parasympathomimetic or cholinergic agent for the treatment of mild to moderate dementia of the Alzheimer's type. Rivastigmine is a cholinesterase inhibitor that inhibits both butyrylcholinesterase and acetylcholinesterase."1
"Rizatriptan is a triptan drug used for the treatment of migraine headaches. It is a selective 5-hydroxytryptamine1 receptor subtype agonist."1
"Rob 803 is an orally administered compound for treatment of moderate or severe active rheumatoid arthritis that is currently undergoing phase II clinical testing in eight European countries."1
"Rocuronium (rapid onset-curonium) is a desacetoxy analogue of vecuronium with a more rapid onset of action. It is an aminosteroid non-depolarizing neuromuscular blocker or muscle relaxant used in modern anaesthesia, to facilitate endotracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation. Introduced in 1994, rocuronium has rapid onset, and intermediate duration of action. It is marketed under the trade name of Zemuron in the United States and Esmeron in most other countries. There is considered to be a risk of allergic reaction to the drug in some patients (particularly those with asthma), but a similar incidence of allergic reactions has been observed by using other members of the same drug class (non-depolarizing neuromuscular blocking drugs). The γ-cyclodextrin derivative sugammadex (trade name Bridion) has been recently introduced as a novel agent to reverse the action of rocuronium."1
"Roflumilast is a phosphodiesterase-4 (PDE-4) inhibitor. Due to its selective inhibition of the PDE4 isoenzyme in lung cells, roflumilast is indicated for the management of chronic obstrtuctive pulmonary disease (COPD) exacerbations. Treatment with Roflumilast is associated with an increase in psychiatric adverse reactions, including suicide and suicidal attempts. "1
"Rolicyclidine (PCPy) is a dissociative anesthetic drug with hallucinogenic and sedative effects. Due to its similarity in effects to PCP, PCPy was placed into the Schedule I list of illegal drugs in the 1970s, although it has never been widely abused and is now little known."1
"Romiplostim is a thrombopoiesis stimulating dimer Fc-peptide fusion protein (peptibody) to increase platelet production through activation of the thrombopoietin receptor. The peptibody molecule has two identical single-chain subunits, each one is made up of 269 amino acid residues. Each subunit consists of an IgG1 Fc carrier domain that is covalently attached to a polypeptide sequence that contains two binding domains to interact with thrombopoietin receptor c-Mpl. Each domain consists of 14 amino acids. Interestingly, romiplostim's amino acid sequence is not similar to that of endogenous thrombopoietin. Romiplostim is produced by recombinant DNA technology in Escherichia coli. FDA approved on August 22, 2008. "1
"Ropinirole is a non-ergoline dopamine agonist, manufactured by GlaxoSmithKline. It is used in the treatment of Parkinson's disease, and is also one of two medications in the United States with an FDA-approved indication for the treatment of restless legs syndrome (the other being Pramipexole). [Wikipedia]"1
"Ropivacaine is a local anaesthetic drug belonging to the amino amide group. The name ropivacaine refers to both the racemate and the marketed S-enantiomer. Ropivacaine hydrochloride is commonly marketed by AstraZeneca under the trade name Naropin. [Wikipedia]"1
"Rosiglitazone is an anti-diabetic drug in the thiazolidinedione class of drugs. It is marketed by the pharmaceutical company GlaxoSmithKline as a stand-alone drug (Avandia) and in combination with metformin (Avandamet) or with glimepiride (Avandaryl). Like other thiazolidinediones, the mechanism of action of rosiglitazone is by activation of the intracellular receptor class of the peroxisome proliferator-activated receptors (PPARs), specifically PPARγ. Rosiglitazone is a selective ligand of PPARγ, and has no PPARα-binding action. Apart from its effect on insulin resistance, it appears to have an anti-inflammatory effect: nuclear factor kappa-B (NFκB) levels fall and inhibitor (IκB) levels increase in patients on rosiglitazone. Recent research has suggested that rosiglitazone may also be of benefit to a subset of patients with Alzheimer's disease not expressing the ApoE4 allele. This is the subject of a clinical trial currently underway."1
"Rosoxacin is a quinolone derivative antibiotic for the treatment of bacterial infection of respiratory tract, urinary tract, GI, CNS and immuno compromised patients. Rosoxacin is known to be effective against penicillin resistant strains and is a single dose orally administered drug, which avoids all complications of parenteral administration seen with penicillin, especially anaphylactic shock."1
"Rosuvastatin is an antilipemic agent that competitively inhibits hydroxymethylglutaryl-coenzyme A (HMG-CoA) reductase. HMG-CoA reducuase catalyzes the conversion of HMG-CoA to mevalonic acid, the rate-limiting step in cholesterol biosynthesis. Rosuvastatin belongs to a class of medications called statins and is used to reduce plasma cholesterol levels and prevent cardiovascular disease."1
"Rotigotine (Neupro) is a non-ergoline dopamine agonist indicated for the treatment of Parkinson's disease (PD) and restless legs syndrome (RLS) in Europe and the United States. It is formulated as a once-daily transdermal patch which provides a slow and constant supply of the drug over the course of 24 hours. Like other dopamine agonists, rotigotine has been shown to possess antidepressant effects and may be useful in the treatment of depression as well. Rotigotine was developed by Aderis Pharmaceuticals. In 1998, Aderis licensed worldwide development and commercialization rights for rotigotine to the German pharmaceutical company Schwarz Pharma (today a subsidiary of the Belgian company UCB S.A.). The drug has been approved by the EMEA for use in Europe in 2006 and is today being sold in several European countries. In 2007, the Neupro patch was approved by the Food and Drug Administration (FDA) as the first transdermal treatment of Parkinson's disease in the United States. However, as of 2008, Schwarz Pharma has recalled all Neupro patches in the United States and some in Europe because of problems with the delivery mechanism. Rotigotine has been authorized as a treatment for RLS since August 2008."1
"Roxatidine acetate is a specific and competitive H2 receptor antagonist. It is currently approved in South Africa under the tradename Roxit."1
"Roxithromycin is a semi-synthetic macrolide antibiotic. It is very similar in composition, chemical structure and mechanism of action to erythromycin, azithromycin, or clarithromycin. Roxithromycin prevents bacteria from growing, by interfering with their protein synthesis. Roxithromycin binds to the subunit 50S of the bacterial ribosome, and thus inhibits the translocation of peptides. Roxithromycin has similar antimicrobial spectrum as erythromycin, but is more effective against certain gram-negative bacteria, particularly Legionella pneumophila. It can treat respiratory tract, urinary and soft tissue infections. It is not available in the United States, but is available in Australia. "1
"Rufinamide is a triazole derivative and an anticonvulsant medication to treat seizure disorders like Lennox-Gastuat syndrome, a form of childhood epilepsy. Clinical trials suggest its efficacy in the treatment of partial seizures. "1
"Ruxolitinib is a janus-associated kinase inhibitor indicated to treat bone marrow cancer, specifically intermediate or high-risk myelofibrosis. FDA approved on November 16, 2011. "1
"Rylomine (intranasal morphine), is currently in Phase 3 development in the United States, for moderate-to-severe pain in supervised healthcare settings. It employs the patented and proprietary, Chysis(R) drug-delivery platform to adhere and regularize the kinet"1
"S8184 is a cremophor free, vitamin E based paclitaxel emulsion incorporating a p glycoprotein inhibitor and particle size based tumor targeting designed to reduce toxicity, allow bolus dosing in 15 minutes, and potentially increase efficacy."1
"SB-249553 is a vaccine that has MAGE-3 cancer antigen and the Adjuvant SBAS-2. It is also under by GlaxoSmithKline to treat melanoma and lung cancer."1
"SB-559448 is a small-molecule drug that mimics the activity of thrombopoietin (TPO), a protein factor that promotes growth and production of blood platelets. This drug is developed by GlaxoSmithKline and used to treat Thrombocytopenia.Thrombocytopenia (decreased platelet count) is a common side effect of many chemotherapies and can lead to uncontrolled bleeding, thus representing a significant problem in the treatment of cancer patients."1
"SB-681323 is a p38 MAP-kinase inhibitor that has potential uses in inflammatory conditions such as RA(Rheumatoid Arthritis). Previous p38 MAP-kinase inhibitors have been hindered in development by liver toxicity. Methotrexate (common treatment for RA patients) also has potential liver toxicity."1
"SB939 is a novel HDAC inhibitor with improved in vivo properties compared to other HDAC inhibitors currently in clinical trials, allowing oral dosing. Data demonstrate that SB939 is a potent and effective anti-tumor drug with potential as an oral therapy for a variety of human hematological and solid tumors."1
"SC12267 is a novel, small molecule agent from the class of DMARDs (disease modifying anti-rheumatic drug) for the therapy of autoimmune diseases such as rheumatoid arthritis or multiple sclerosis. Through highly selective inhibition of pyrimidine biosynthesis, it controls the growth of rapidly proliferating cells, especially of lymphocytes, which are important for the immune response."1
"SCH 530348 is new oral antiplatelet drug under development by Schering-Plough for the treatment and prevention of atherothrombotic events in patients with Acute Coronary Syndrome (ACS), previous Myocardial Infarction (MI), stroke, or existing peripheral arterial disease. On the back of successful phase II clinical trials, SCH 530348 has now progressed to phase III development, where it is being evaluated in two large-scale trials involving almost 30,000 cardiac patients."1
"SCH-503034 is an investigational oral hepatitis C protease inhibitor. SCH-503034 is being evaluated in a large Phase II study in combination with PEG-INTRON(R) (peginterferon alfa-2b) for the treatment of patients chronically infected with hepatitis C virus (HCV) genotype 1 who were nonresponders to peginterferon and ribavirin combination therapy. It is being developed by the Schering-Plough Corporation."1
"SCIO-469 is the first-generation oral p38 MAP kinase inhibitor developed by Scios. It has shown to be effective to cure inflammatory diseases such as Rheumatoid Arthritis."1
"SCV-07 (g -D-glutamyl-L-tryptophan) is a novel synthetic dipeptide that acts broadly on the Toll-like receptor pathway. It has been shown to stimulate T-lymphocyte differentiation, macrocytic phagocytosis, and specific immune responses, and enhance IL-2 and INF-g production. Due to this preferential activation of Th1 cytokine production, SCV-07 may show utility in treatment of tuberculosis. It can be administered orally or subcutaneously. In independent studies, treatment of tuberculosis with SCV-07 improved clearance of mycobacteria, improved cavity healing, improvements in immune parameters and reduced symptoms (fever, weakness, sweating, dry cough, productive cough, dyspnea, chest pain, tachycardia) without any adverse local or general effects. SCV-07 has shown efficacy in treating various viral and bacterial infections. "1
"SD118 was previously under investigation in Japan for a different indication and now, following re-profiling and evaluation in experimental animal models, has demonstrated its potential as a new oral therapy for neuropathic pain."1
"SF1126 is an integrin-targeted PI3 kinase inhibitor."1
"SGN-15 is studied in the treatment of cancer. It combines a monoclonal antibody with the anticancer drug doxorubicin. Monoclonal antibodies are substances that are made in the laboratory and that can locate and bind to cancer cells. Doxorubicin is a type of anthracycline antitumor antibiotic. When it is combined with a monoclonal antibody, it forms a type of drug conjugate. Also called cBR96-doxorubicin immunoconjugate."1
"SGN-30 is an engineered monoclonal antibody (mAb) that reacts with significant affinity to the CD30 antigen, which is highly expressed on a variety of hematologic malignancies as compared to on normal cells. SGN-30 has been shown to induce direct anti-cancer activity towards tumor cells expressing CD30 and is undergoing phase II trials for cancer therapy. SGN-30 has demonstrated objective antitumor responses as a single agent in phase II clinical trials. We are collaborating with the National Cancer Institute (NCI) on three clinical trials of SGN-30 in combination with chemotherapy for the treatment of relapsed Hodgkin lymphoma, front-line ALCL and pediatric ALCL. SGN-30 received orphan drug designation from the FDA in July 2003 for Hodgkin lymphoma and in February 2004 for T-cell lymphomas. "1
"SGS518, a novel antagonist for the 5HT6 subtype of the serotonin receptor, is being developed as a treatment for Cognitive Impairment Associated with Schizophrenia (CIAS)."1
"SGS742 is a selective GABAB receptor antagonist that has shown improvement in attention and memory in prior clinical studies. SGS742 has consistently shown positive benefits on the ability to improve attention, learning and memory."1
"SL017 formulated as a topical gel, has been combined with a widely available light source for permanent removal of unwanted hair and for treatment of actinic keratosis"1
"SLV-306 is an orally active mixed neutral endopeptidase/endothelin converting enzyme inhibitor under development by Solvay SA for the treatment of essential hypertension and congestive heart failure and it is in the phase II of clinical trails."1
"SLV-308 (SME-308) is developed by solvay which is, a partial dopamine D2 agonist and noradrenergic agonist with serotonin 5-HT1A agonist properties, for the potential oral treatment of Parkinson's disease (PD), panic and depression."1
"SLV319 belongs to a novel class of agents called CB1 antagonists, which work by blocking the cannabinoid type 1 (CB1) receptor. It is developed for the treatment of obesity and other metabolic disorders."1
"SNX-5422 is a synthetic, novel, small molecule Hsp90 Inhibitor. As an oral formulation that demonstrates strong efficacy and tolerability, SNX-5422 is positioned as a breakthrough therapy with broad applicability across a wide range of cancers."1
"SO-101(Silenor) is a low-dose oral tablet formulation of doxepin hydrochloride that is patent protected for its use in insomnia. Doxepin has been prescribed for more than 40 years for the treatment of depression and anxiety at dosages typically ranging from 75 mg to 300 mg per day. "1
"SOT-107 is a drug that is a combination of a protein called transferrin and a poison called diphtheria toxin. This drug treat for a type of brain cancer called a high grade glioma brain tumour. About half of all brain tumours are gliomas. "1
"SP-01A is an antiviral adjuvant indicated in the treatment of HIV-infected individuals. In Phase II clinical trials, SP-01A proved itself to be highly effective in significantly reducing viral load and improving quality of life without compromising the health or safety of HIV-infected patients."1
"SP1049C is a novel anthracycline chemotherapeutic agent designed to overcome drug resistance in a number of cancers. It has successfully completed Phase 1 trials. Phase 2 results are currently under final review. Preliminary data, in its first clinically tested indication, shows that SP1049C is active in Stage IV non-resectable adenocarcinoma of the oesophagus. Median survival is encouraging and correlates strongly with dose levels."1
"SPL7013 is a lysine-based dendrimer with naphthalene disulfonic acid surface groups. It is the active ingredient of VivaGel, a water-based vaginal microbicide gel."1
"SPP1148, the most promising compound from a new series of renin inhibitors for the treatment of hypertension and related end-organ disease."1
"SPP301 (Avosentan) is a potent and highly selective ET[A] receptor blocker and is clinically investigated in diabetic nephropathy. This study was designed to evaluate whether avosentan influences the pharmacokinetics of steroid oral contraceptives."1
"SQ109 is an orally active, small molecule antibiotic for treatment of pulmonary TB. Currently in Phase I clinical trials, SQ109 could replace one or more drugs in the current first-line TB drug regimen, simplify therapy, and shorten the TB treatment regimen."1
"SR 121463 is a nonpeptide aquaretic compound with potent selective antagonism of the vasopressin V2 (V1b) receptor subtype. It is a candidate for control of hyponatremia and in the treatment of syndrome of inappropriate secretion of anti-diuretic hormone (SIADH). "1
"SR 140333 is tachykinin antagonist which has potential to treat diarrhoea due to food allergy or inflammatory bowel disease. "1
"SR 57667 is an orally active neurotrophic, non-peptidic compound that activates synthesis of endogenous neurotrophines. Studies show that use of SR 57667 increased the rate of formation of both neural progenitors and mature neurons. It is indicated for use in Alzheimer's Disease and Parkinson’s. "1
"SR 58611 is an agonist for atypical beta3-adrenoceptors which inhibits intestinal motility. "1
"SR-123781A is a synthetic hexadecasaccharide Factor IIa and Xa antagonist. It is under investigation by Sanofi-Aventis and Organon for the treatment of thrombosis and acute coronary syndromes (ACS)."1
"SR31747 is a peripheral [sigma] ligand that binds four proteins in human cells, i.e. SRBP-1, [sigma]-2, HSI and its relative SRBP-2. It is a dual agent with both immunomodulatory and antiproliferative activities."1
"SRP 299 is a preparation of killed Mycobacterium vaccae that has been tested in uses related to inhibiting periodontal disease, in treating asthma and in treating eczema, itching and inflammation. Mycobacterium vaccae is a non-pathogenic, saprophytic bacteria whose antigens can be used to induce peripheral immune activation through the activity of regulatory T-cells that surpress inappropriate Th2 activity. A specific subset of serotonergic neurons in the interfascicular part of the dorsal raphe nucleus (DRI) is believed to be involved, based on studies with mice. "1
"SRT501 is a small molecule develped for the treatment of metabolic diseases like diabetes and obesity. It is the first small molecule, designed to target SIRT1, to enter the clinic."1
"SSR-126517E is a second generation synthetic pentasaccharide that binds antithrombin with such high affinity that it assumes a plasma half-life of 80 hours. "1
"SVV-001 (Seneca Valley Virus) is a novel native picornavirus being developed as a systemically deliverable oncolytic virus for treatment of human cancers with neuroendocrine features. It specifically kills cancer cells with features similar to those found in many small cell lung cancers. SVV-001 has also demonstrated cancer-killing specificity 10,000 times higher than that of traditional chemotherapeutics with no overt toxicity at doses one million times higher than effective doses in mice. It is not pathogenic to normal human cells."1
"Salbutamol is a short-acting, selective beta2-adrenergic receptor agonist used in the treatment of asthma and COPD. It is 29 times more selective for beta2 receptors than beta1 receptors giving it higher specificity for pulmonary beta receptors versus beta1-adrenergic receptors located in the heart. Salbutamol is formulated as a racemic mixture of the R- and S-isomers. The R-isomer has 150 times greater affinity for the beta2-receptor than the S-isomer and the S-isomer has been associated with toxicity. This lead to the development of levalbuterol, the single R-isomer of salbutamol. However, the high cost of levalbuterol compared to salbutamol has deterred wide-spread use of this enantiomerically pure version of the drug. Salbutamol is generally used for acute episodes of bronchospasm caused by bronchial asthma, chronic bronchitis and other chronic bronchopulmonary disorders such as chronic obstructive pulmonary disorder (COPD). It is also used prophylactically for exercise-induced asthma. "1
"Salicylamide is the common name for the substance o-hydroxybenzamide, or amide of salicyl. Salicylamide is a non-prescription drug with analgesic and antipyretic properties. Its medicinal uses are similar to those of aspirin. Salicylamide is used in combination with both aspirin and caffeine in the over-the-counter pain remedies"1
"Salmeterol is a long-acting beta2-adrenergic receptor agonist drug that is currently prescribed for the treatment of asthma and chronic obstructive pulmonary disease COPD."1
"Salsalate is a nonsteroidal anti-inflammatory agent for oral administration. Salsalate's mode of action as an anti-inflammatory and antirheumatic agent may be due to inhibition of synthesis and release of prostaglandins. The usefulness of salicylic acid, the active in vivo product of salsalate, in the treatment of arthritic disorders has been established. In contrast to aspirin, salsalate causes no greater fecal gastrointestinal blood loss than placebo. Salsalate is readily soluble in the small intestine where it is partially hydrolyzed to two molecules of salicylic acid. A significant portion of the parent compound is absorbed unchanged and undergoes rapid esterase hydrolysis in the body. The parent compound has an elimination half-life of about 1 hour. Salicylic acid (the active metabolite) biotransformation is saturated at anti-inflammatory doses of salsalate. Such capacity limited biotransformation results in an increase in the half-life of salicylic acid from 3.5 to 16 or more hours."1
"Samarium Sm 153 lexidronam is a radioactive medication used to treat pain caused by cancer that has spread to the bone. It is a radiopharmaceutical. Radiopharmaceuticals are radioactive agents that may be used to diagnose some diseases by studying the function of the body's organs or to treat certain diseases.Samarium Sm 153 lexidronam is used to help relieve the bone pain that may occur with certain kinds of cancer. The radioactive samarium is taken up in the bone cancer area and gives off radiation that helps provide relief of pain. "1
"Saprisartan is an AT1 receptor antagonist. It is based on medications of losartan's prototypical chemical structure. The mode of (functional) AT1 receptor antagonism has been characterized as insurmountable/noncompetitive for saprisartan. It is very likely that slow dissociation kinetics from the AT1 receptor underlie insurmountable antagonism.(10579749)"1
"Sargramostim is a human recombinant granulocyte macrophage colony-stimulating factor (GM-CSF) expressed in yeast. It is a glycoprotein that is 127 residues. Substitution of Leu23 leads to a difference from native protein."1
"Satraplatin is a platinum compound that is currently under investigation as one treatment of patients with advanced prostate cancer who have failed previous chemotherapy. As an investigation drug, it has not yet received U.S. Food and Drug Administration (FDA) approval and is not available in retail pharmacies."1
"Saturated solution of Potassium Iodide (SSKI) is used pharmaceutically for emergency use in patients experiencing acute symptoms of severe hyperglycemia (also known as thyroid storm or thyrotoxic crisis). SSKI can also be used for radioiodine-contamination emergencies or in preparation of thyrotoxic patients for thyroidectomy."1
"Saxagliptin (rINN) is an orally active hypoglycemic (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. FDA approved on July 31, 2009. "1
"Secobarbital (marketed by Eli Lilly and Company under the brand names Seconal® and Tuinal) is a barbiturate derivative drug. It possesses anaesthetic, anticonvulsant, sedative and hypnotic properties. In the United Kingdom, it was known as Quinalbarbitone."1
"Selenium Sulfide is an antifungal agent as well as a cytostatic agent, slowing the growth of hyperproliferative cells in seborrhea. Selenium Sulfide is the active ingredient often used in shampoos for the treatment of dandruff, seborrheic dermatitis and tinea capitis, a fungal infection that is primarily a disease of preadolescent children."1
"Semi-synthetic derivative of penicillin that functions as an orally active broad-spectrum antibiotic. [PubChem]"1
"Semisynthetic ampicillin-derived acylureido penicillin. It has been proposed for infections with certain anaerobes and may be useful in inner ear, bile, and CNS infections. [PubChem]"1
"Semisynthetic broad-spectrum cephalosporin with a tetrazolyl moiety that is resistant to beta-lactamase. It has been proposed especially against <i>Pseudomonas</i> infections."1
"Semisynthetic derivative of codeine that acts as a narcotic analgesic more potent and addicting than codeine. [PubChem]"1
"Semisynthetic thienamycin that has a wide spectrum of antibacterial activity against gram-negative and gram-positive aerobic and anaerobic bacteria, including many multiresistant strains. It is stable to beta-lactamases. Clinical studies have demonstrated high efficacy in the treatment of infections of various body systems. Its effectiveness is enhanced when it is administered in combination with cilastatin, a renal dipeptidase inhibitor. [PubChem]"1
"Semisynthetic, broad-spectrum antibacterial derived from cephaloridine and used especially for Pseudomonas and other gram-negative infections in debilitated patients. [PubChem]"1
"Semisynthetic, broad-spectrum antibiotic derivative of cephalexin. [PubChem]"1
"Semisynthetic, broad-spectrum, ampicillin derived ureidopenicillin antibiotic proposed for pseudomonas infections. It is also used in combination with other antibiotics. [PubChem]"1
"Seproxetine, also known as (S)-norfluoxetine, is a selective serotonin reuptake inhibitor (SSRI). It is an active metabolite of fluoxetine. Seproxetine was being investigated by Eli Lilly as an antidepressant but development was never completed and the drug was never marketed."1
"Sermorelin acetate is the acetate salt of an amidated synthetic 29-amino acid peptide (GRF 1-29 NH 2 ) that corresponds to the amino-terminal segment of the naturally occurring human growth hormone-releasing hormone (GHRH or GRF) consisting of 44 amino acid residues"1
"Sertaconazole nitrate is an antifungal medication of the imidazole class. It is available as a cream to treat skin infections such as athlete's foot. [Wikipedia]"1
"Sertindole, a neuroleptic, is one of the newer antipsychotic medications available. Serdolect is developed by the Danish pharmaceutical company H. Lundbeck. Like the other atypical antipsychotics, it has activity at dopamine and serotonin receptors in the brain. It is used in the treatment of schizophrenia. It is classified chemically as a phenylindole derivative. It was first marketed in 1996 in several European countries before being withdrawn two years later because of numerous cardiac adverse effects. It has once again been approved and should soon be available on the French and Australian market."1
"Sertraline hydrochloride belongs to a class of antidepressant agents known as selective serotonin-reuptake inhibitors (SSRIs). Despite distinct structural differences between compounds in this class, SSRIs possess similar pharmacological activity. As with other antidepressant agents, several weeks of therapy may be required before a clinical effect is seen. SSRIs are potent inhibitors of neuronal serotonin reuptake. They have little to no effect on norepinephrine or dopamine reuptake and do not antagonize &alpha;- or &beta;-adrenergic, dopamine D<sub>2</sub> or histamine H<sub>1</sub> receptors. During acute use, SSRIs block serotonin reuptake and increase serotonin stimulation of somatodendritic 5-HT<sub>1A</sub> and terminal autoreceptors. Chronic use leads to desensitization of somatodendritic 5-HT<sub>1A</sub> and terminal autoreceptors. The overall clinical effect of increased mood and decreased anxiety is thought to be due to adaptive changes in neuronal function that leads to enhanced serotonergic neurotransmission. Side effects include dry mouth, nausea, dizziness, drowsiness, sexual dysfunction and headache (see Toxicity section below for a more detailed listing of side effects). Compared to other agents in this class, sertraline may cause greater diarrheal and male sexual dysfunction effects. Side effects generally occur within the first two weeks of therapy and are usually less severe and frequent than those observed with tricyclic antidepressants. Sertraline may be used to treat major depressive disorder, obsessive-compulsive disorder (OCD), panic disorder, post-traumatic stress disorder (PTSD), premenstrual dysphoric disorder (PMDD) and social anxiety disorder (social phobia). "1
"Serves as the glycosyl donor for formation of bacterial glycogen, amylose in green algae, and amylopectin in higher plants. [PubChem]"1
"Sevelamer is a phosphate binding drug used to prevent hyperphosphataemia in patients with chronic renal failure. When taken with meals, sevelamer binds to dietary phosphate and prevents its absorption. It is marketed by Genzyme under the trade name Renagel."1
"Sevoflurane (2,2,2-trifluoro-1-[trifluoromethyl]ethyl fluoromethyl ether), also called fluoromethyl, is a sweet-smelling, non-flammable, highly fluorinated methyl isopropyl ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. [Wikipedia]"1
"Sibutramine (trade name Meridia in the USA, Reductil in Europe and other countries), usually as sibutramide hydrochloride monohydrate, is an orally administered agent for the treatment of obesity. It is a centrally acting stimulant chemically related to amphetamines. Sibutramine is classified as a Schedule IV controlled substance in the United States. In October 2010, Sibutramine was withdrawn from Canadian and U.S. markets due to concerns that the drug increases the risk of heart attack and stroke in patients with a history of heart disease."1
"Sildenfail is a vasoactive agent used to treat erectile dysfunction and reduce symptoms in patients with pulmonary arterial hypertension (PAH). Sildenafil elevates levels of the second messenger, cGMP, by inhibiting its breakdown via phosphodiesterase type 5 (PDE5). PDE5 is found in particularly high concentrations in the corpus cavernosum, erectile tissue of the penis. It is also found in the retina and vascular endothelium. Increased cGMP results in vasodilation which facilitates generation and maintenance of an erection. The vasodilatory effects of sildenafil also help reduce symptoms of PAH. "1
"Silodosin is an α1-adrenoceptor antagonist that is selective for the prostate. Silodosin is for symptomatic treatment of benign prostatic hyperplasia. FDA approved Oct 9, 2008."1
"Silver sulfadiazine is a sulfa derivative topical antibacterial used primarily on second- and third-degree burns. [Wikipedia]"1
"Simeprevir is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated in patient's with HCV genotype 1 for the treatment of chronic hepatitis as a combination therapy, which includes peginterferon alfa and ribavirin. It was approved by the FDA in November 2014 and is marketed under the brand name Olysio."1
"Simvastatin is a lipid-lowering agent that is derived synthetically from the fermentation of Aspergillus terreus. It is a potent competitive inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A reductase (hydroxymethylglutaryl COA reductases), which is the rate-limiting enzyme in cholesterol biosynthesis. It may also interfere with steroid hormone production. Due to the induction of hepatic LDL receptors, it increases breakdown of LDL cholesterol. [PubChem]"1
"Sirna-027 is a chemically modified short interfering RNA(siRNA) targeting Vascular Endothelial Growth Factor Receptor-1(VEGFR-1). VEGFR-1 is a key component of the clinically validated vascular endothelial growth factor (VEGF) pathway. Sirna-027 is developed by Sirna Therapeutics and is under the phase I of clinical trails. It is used to treat Macular degeneration."1
"Sitagliptin is a new oral hypoglycemic (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. This enzyme-inhibiting drug is to be used either alone or in combination with metformin or a thiazolidinedione for control of type 2 diabetes mellitus. The drug works to competitively inhibit a protein/enzyme, dipeptidyl peptidase 4 (DPP-4), that results in an increased amount of active incretins (GLP-1 and GIP), reduced amount of release of glucagon (diminishes its release) and increased release of insulin."1
"Sitamaquine (WR-6026) is an orally active 8-aminoquinoline analog in development by the Walter Reed Army Institute, in collaboration with GlaxoSmithKline (formerly SmithKline Beecham), for the potential treatment of visceral leishmaniasis."1
"Skeletal Targeted Radiotherapy (STRâ„¢) is designed to be used in combination with high-dose chemotherapy producing a direct therapeutic effect on the tumor sites in the bone plus a general bone-marrow effect to destroy myeloma cells in the bone marrow. It is an experimental therapy that is being developed by NeoRx Corporation.The scientific name of the drug is 166Ho-DOTMP. "1
"Sodium Lauryl Sulfate (SLS) is an anionic surfactant naturally derived from coconut and/or palm kernel oil. It usually consisting of a mixture of sodium alkyl sulfates, mainly the lauryl. SLS lowers surface tension of aqueous solutions and is used as fat emulsifier, wetting agent, and detergent in cosmetics, pharmaceuticals and toothpastes. It is also used in creams and pastes to properly disperse the ingredients and as research tool in protein biochemistry. SLS also has some microbicidal activity. "1
"Sodium bicarbonate is a white, crystalline powder that is commonly used as a pH buffering agent, an electrolyte replenisher, systemic alkalizer and in topical cleansing solutions."1
"Sodium hyaluronate is the sodium salt of hyaluronan. The term hyaluronate also refers to the conjugate base of hyaluronic acid. Because the molecule typically exists in vivo in its polyanionic form, it is most commonly referred to as hyaluronan. It is a visco-elastic polymer normally found in the aqueous and vitreous humour. Sodium hyaluronate is a viscous solution consisting of a high molecular weight (500,000-730,000 daltons) fraction of purified natural sodium hyaluronate in buffered physiological sodium chloride. Hyaluronic acid is a natural complex sugar of the glycosaminoglycan family and is a long-chain polymer containing repeating disaccharide units of Na-glucuronate-N-acetylglucosamine. Sodium hyaluronate occurs naturally on the corneal endothelium, bound to specific receptors for which it has a high affinity."1
"Sodium polystyrene sulfonate is a medication used to treat abnormally high potassium levels. It may be taken orally or by rectum, as an enema, and functions as a potassium-binding resin in the intestines. It is also an effective topical microbicide and spermicide, inhibiting the genital transfection of, among others, HIV. [Wikipedia]"1
"Sodium salicylate is a sodium salt of salicylic acid. It can be prepared from sodium phenolate and carbon dioxide under higher temperature and pressure. It is used in medicine as an analgesic and antipyretic. Sodium salicylate also acts as non-steroidal anti-inflammatory drug (NSAID) and induces apoptosis in cancer cells. It is also potential replacement for aspirin for people sensitive to it."1
"Sodium stibogluconate is a medicine used to treat leishmaniasis and is only available for administration by injection. It belongs to the class of medicines known as the pentavalent antimonials. Sodium stibogluconate is sold in the UK as Pentostam (manufactured by GlaxoSmithKline). Widespread resistance has limited the utility of sodium stibogluconate, and in many parts of the world, amphotericin or miltefosine are used instead. It is also being investigated as an anti-tumor agent."1
"Sofalcone is a mucosal protective agent that has been reported to inhibit growth of Helicobacter pylori. on adherence, production of vacuolating toxin (VT), and induction of interleukin-8 (IL-8) secretion by H. pylori."1
"Sofosbuvir is a medication used as part of combination therapy to treat hepatitis C virus (HCV) infection or HCV and HIV co-infection. Sofosbuvir is nucleotide analog inhibitor, which specifically inhibits HCV NS5B polymerase. Sofosbuvir was approved by the FDA in December 2013, and is marketed under the brand name Sovaldi."1
"Solifenacin (rINN), marketed as solifenacin succinate under the trade name Vesicare, is a urinary antispasmodic of the anticholinergic class. It is used in the treatment of overactive bladder with urge incontinence. [Wikipedia]"1
"Soliris is a formulation of eculizumab which is a recombinant humanized monoclonal IgG2/4;&kappa; antibody produced by murine myeloma cell culture and purified by standard bioprocess technology. Eculizumab contains human constant regions from human IgG2 sequences and human IgG4 sequences and murine complementarity-determining regions grafted onto the human framework light- and heavy-chain variable regions. Eculizumab is composed of two 448 amino acid heavy chains and two 214 amino acid light chains and has a molecular weight of approximately 148 kDa."1
"Sorafenib (rINN), marketed as Nexavar by Bayer, is a drug approved for the treatment of advanced renal cell carcinoma (primary kidney cancer). It has also received "Fast Track" designation by the FDA for the treatment of advanced hepatocellular carcinoma (primary liver cancer), and has since performed well in Phase III trials. Sorafenib is a small molecular inhibitor of Raf kinase, PDGF (platelet-derived growth factor), VEGF receptor 2 & 3 kinases and c Kit the receptor for Stem cell factor. A growing number of drugs target most of these pathways. The originality of Sorafenib lays in its simultaneous targeting of the Raf/Mek/Erk pathway."1
"Spaglumic acid is the β-aspartyl isoform of N-Acetyl-l-aspartylglutamate (isospaglumic Acid is N-(N-Acetyl-l-α-aspartyl)-l-glutamic acid). In eye drops, spaglumic acid is either a magnesium or sodium salt of N-Acetyl-l-aspartylglutamate. Spaglumic acid is a mast cell stabilizer. Thus it is used in allergic conditions such as allergic conjunctivitis. Specifically spaglumic acid is approved in Portugal under the brand name Naabak and in Greece under the brand name Naaxia for use in patients with allergic conjunctivitis. "1
"Sparfloxacin is a fluoroquinolone antibiotic used in the treatment of bacterial infections. Sparfloxacin exerts its antibacterial activity by inhibiting DNA gyrase, a bacterial topoisomerase. DNA gyrase is an essential enzyme which controls DNA topology and assists in DNA replication, repair, deactivation, and transcription."1
"Sparteine is a class 1a antiarrhythmic agent; a sodium channel blocker. It is an alkaloid and can be extracted from scotch broom. It is the predominant alkaloid in Lupinus mutabilis, and is thought to chelate the bivalents calcium and magnesium. It is not FDA approved for human use as an antiarrhythmic agent, and it is not included in the Vaughn Williams classification of antiarrhythmic drugs."1
"Spermidine is a polyamine formed from putrescine. It is found in almost all tissues in association with nucleic acids. It is found as a cation at all pH values, and is thought to help stabilize some membranes and nucleic acid structures. It is a precursor of spermine."1
"Spinosad is a pediculicide mixture of spinosyn A and spinosyn D (in an approximately 5:1 ratio, respectively) used in the topical treatment of head lice in children (four years old and older) and in adults. Spinosad is an insecticide based on a compound found in S. spinosa, a bacterial species. Spinosad has also been experimented for use in cats for treatment of flea infestations, and has also been experimented for use against the KS1 Ctenocephalides felis flea strain infesting dogs, in addition to many investigations for use in other animals and agricultural plants. "1
"Spirapril is an ACE inhibitor antihypertensive drug used to treat hypertension. Like many ACE inhibitors, this is a prodrug which is converted to the active metabolite spiraprilat following oral administration. ACE inhibitors are used primarily in treatment of hypertension and congestive heart failure."1
"Stannsoporfin is a competitive heme oxygenase (HO) inhibitor being developed by InfaCare, a subsidiary of WellSpring Pharmaceuticals, for the prevention of hyperbilirubinemia in infants at risk of developing jaundice."1
"Stanozolol is a synthetic anabolic steroid with therapeutic uses in treating hereditary angioedema. Stanozolol is derived from testosterone, and has been abused by several high profile professional athletes. "1
"Stearic acid (IUPAC systematic name: octadecanoic acid) is one of the useful types of saturated fatty acids that comes from many animal and vegetable fats and oils. It is a waxy solid. [Wikipedia]"1
"Strepronin is a mucolytic drug. A mucolytic agent is any agent which dissolves thick mucus usually used to help relieve respiratory difficulties. The viscosity of mucous secretions in the lungs is dependent upon the concentrations of mucoprotein as well as the presence of disulfide bonds between these macromolecules and DNA."1
"Streptokinase, is a sterile, purified preparation of a bacterial protein elaborated by group C (beta) -hemolytic streptococci."1
"Streptomycin is an aminoglycoside antibiotic produced by the soil actinomycete Streptomyces griseus. It acts by binding to the 30S ribosomal subunit of susceptible organisms and disrupting the initiation and elongation steps in protein synthesis. It is bactericidal due to effects that are not fully understood. "1
"Strontium malonate is being developed as a novel orally available pharmaceutical for the treatment and prevention of osteoporosis. It is being developed by Osteologix Inc."1
"Sulfacytine is a short-acting sulfonamide. The sulfonamides are synthetic bacteriostatic antibiotics with a wide spectrum against most gram-positive and many gram-negative organisms. However, many strains of an individual species may be resistant. Sulfonamides inhibit multiplication of bacteria by acting as competitive inhibitors of p-aminobenzoic acid in the folic acid metabolism cycle. Bacterial sensitivity is the same for the various sulfonamides, and resistance to one sulfonamide indicates resistance to all. Most sulfonamides are readily absorbed orally. However, parenteral administration is difficult, since the soluble sulfonamide salts are highly alkaline and irritating to the tissues. The sulfonamides are widely distributed throughout all tissues. High levels are achieved in pleural, peritoneal, synovial, and ocular fluids. Although these drugs are no longer used to treat meningitis, CSF levels are high in meningeal infections. Sulfacytine is a competitive inhibitor of the enzyme dihydropteroate synthetase. It inhibits bacterial synthesis of of dihydrofolic acid by preventing the condensation of the pteridine with para-aminobenzoic acid (PABA), a substrate of the enzyme dihydropteroate synthetase. The inhibited reaction is necessary in these organisms for the synthesis of folic acid."1
"Sulfadimethoxine is a sulfonamide antibiotic. Sulfadimethoxine is used to treat many infections including treatment of respiratory, urinary tract, enteric, and soft tissue infections. It is most frequently used in veterinary medicine, although it is approved in some countries for use in humans. Sulfadimethoxine inhibits bacterial synthesis of folic acid (pteroylglutamic acid) from para-aminobenzoic acid. Sulfadimethoxine is approved in Russia for use in humans, including children, and has been successfully used there for more than 35 years. It is widely available in Russia as an over-the-counter drug manufactured by a number of Russian pharmaceutical companies."1
"Sulfamoxole is a sulfonamide antibacterial."1
"Sulfanilamide is a molecule containing the sulfonamide functional group attached to an aniline. [Wikipedia]"1
"Sulfaphenazole is a sulfonamide antibacterial."1
"Sulfathiazole is a short-acting sulfa drug. It used to be a common oral and topical antimicrobial until less toxic alternatives were discovered. It is still occasionally used, sometimes in combination with sulfabenzamide and sulfacetamide."1
"Sulfoxone is a water-soluble sulfone used as an antileprosy drug. It has been used with limited success in the treatment of dermatitis herpetiformis."1
"Sulindac is a nonsteroidal anti-inflammatory agent (NSAIA) of the arylalkanoic acid class that is marketed in the U.S. by Merck as Clinoril. Like other NSAIAs, it may be used in the treatment of acute or chronic inflammatory conditions. Sulindac is a prodrug, derived from sulfinylindene, that is converted in vivo to an active sulfide compound by liver enzymes. The sulfide metabolite then undergoes enterohepatic circulation; it is excreted in the bile and then reabsorbed from the intestine. This is thought to help maintain constant blood levels with reduced gastrointestinal side effects. Some studies have shown sulindac to be relatively less irritating to the stomach than other NSAIA's except for drugs of the cyclooxygenase-2 (COX-2) inhibitor class. The exact mechanism of its NSAIA properties is unknown, but it is thought to act on enzymes COX-1 and COX-2, inhibiting prostaglandin synthesis."1
"Sulodexide is a mixture of glycosaminoglycans (GAGs) composed of dermatan sulfate (DS) and fast moving heparin (FMH)."1
"Sunitinib is an oral, small-molecule, multi-targeted receptor tyrosine kinase (RTK) inhibitor that was approved by the FDA for the treatment of renal cell carcinoma (RCC) and imatinib-resistant gastrointestinal stromal tumor (GIST) on January 26, 2006. Sunitinib inhibits cellular signaling by targeting multiple RTKs. These include all platelet-derived growth factor receptors (PDGF-R) and vascular endothelial growth factor receptors (VEGF-R). Sunitinib also inhibits KIT (CD117), the RTK that drives the majority of GISTs. In addition, sunitinib inhibits other RTKs including RET, CSF-1R, and flt3."1
"Sym001 is a recombinant polyclonal antibody consisting of 25 different anti-Rhesus D (RhD) antibodies to replace existing anti-RhD hyperimmune immunoglobulins for the treatment of Idiopathic Thrombocytopenic Purpura (ITP) and the prevention of Hemolytic Disease of Newborns (HDN)."1
"Synthetic 9 residue cyclic peptide. The hormone is prepared synthetically to avoid possible contamination with vasopressin (ADH) and other small polypeptides with biologic activity."1
"Synthetic antimicrobial related to oxolinic acid and nalidixic acid and used in urinary tract infections. [PubChem]"1
"Synthetic cyclic hexapeptide that binds to platelet receptor glycoprotein and inhibits platelet aggregation."1
"Synthetic decapeptide antagonist to gonadotropin releasing hormone (GnRH). It is marketed by Praecis Pharmaceuticals as Plenaxis. Praecis announced in June 2006 that it was voluntarily withdrawing the drug from the market."1
"Synthetic guanethidine derivative that locates phaeochromocytomas and neuroblastomas. The radioisotope used can either be iodine-123 for imaging or iodine-131 for destruction of tissues that metabolize noradrenaline. Iodine 123 is a cyclotron-produced radionuclide that decays to Te 123 by electron capture. Images are produced by a I123 MIBG scintigraphy. FDA approved on September 19, 2008. "1
"Synthetic peptide, 32 residues long formulated as a nasal spray."1
"T-1249 is the first members of a new class of anti-HIV drugs which is also called fusion inhibitors. It has received fast track designation from the FDA and is in Phase I/II clinical testing."1
"T131, an orally-administered therapy, is expected to lower blood glucose in type II diabetic patients by improving the body’s ability to respond to insulin. T131 is a selective modulator of PPARg (peroxisome proliferator activated receptor gamma), a receptor involved in regulating the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia."1
"T487 is a small molecule chemokine receptor antagonist to correct or modify immune system responses. It binds selectively and potently to CXCR3. The formulation is administered orally and has anti-inflammatory effects in conditions such as rheumatoid arthritis, inflammatory bowel disease and psoriasis. "1
"TA-CIN is a subunit vaccine comprising L2/E6/E7 proteins from Human Papillomavirus (HPV16), designed to generate a strong cellular immune response against HPV-infected cells."1
"TA-NIC is a novel and proprietary vaccine in development as an aid to quitting smoking in motivated patients. TA-NIC is an immunotherapeutic vaccine similar in concept to TA-CD, designed to raise anti-nicotine antibodies. The antibodies bind to nicotine molecules in the patient's blood stream, reducing the rate and quantity of nicotine entry into the brain and thus reducing the positive reinforcement and addiction associated with nicotine and cigarette smoking. It is expected that the reduction of the positive reinforcement will in turn reduce the desire to smoke or use other tobacco products."1
"TAFA93 is a novel prodrug of the mTOR inhibitor rapamycin which has successfully completed Phase 1 clinical development. mTOR inhibitors are currently used in the prevention of organ rejection in transplantation, the treatment of autoimmune and oncological diseases, and as a component of coated stents for the treatment of coronary artery disease."1
"TAK-390MR is an investigational for the treatment of acid related disorders.. TAK-390MR employs a new modified release (MR) technology on an enantiomer of lansoprazole."1
"TAK-428 is a drug for treating diabetic neuropathy. It is based on the novel concept that peripheral nervous tissue that was damaged by diabetes can be repaired and regenerated by stimulating an increase in neurotrophic factors. "1
"TAK-475 is a "squalene synthase inhibitor", a type of cholesterol-lowering drug that has not yet been brought to market. "1
"TAK-491 is an investigational compound developed by Japanese pharmaceutical company, Takeda for the treatment of hypertension. "1
"TAS-102 (Taiho Pharma USA, Inc.) is an anti-cancer drug under development and in stage 3 clinical trials for the treatment of colorectal cancer. It is composed of the thymidine phosphorylase inhibitor (TPI) tipiracil and the cytotoxin trifluridine. Trifluridine inhibits tumor growth by being incorporated into DNA during DNA synthesis. Tipiracil prevents trifluridine from being broken down when taken orally. "1
"TBC3711 is a next-generation endothelin antagonist that is being studied through oral and intravenous formulations by Encysive Pharmaceuticals."1
"TC-2403- 12 is a neuronal nicotinic receptor agonist derived from Targacept's library of compounds. "1
"TC-5231 is a small molecule that has been under investigation as an oral treatment for ADHD (Attention Deficit/Hyperactivity Disorder). TC-5231 is mecamylamine hydrochloride, the active ingredient in FDA-approved product, Inversine, but in a lower dose than Inversine. "1
"TC-5619, a novel small molecule that modulates the activity of the neuronal nicotinic receptor (NNR) subtype known as alpha7(α7). TC-5619 belongs to a new class of drugs for the treatment of central nervous system diseases and disorders."1
"TD-2749 is selective 5-HT4 agonists discovered by Theravance through the application of multivalent drug design in a drug discovery program dedicated to finding new medicines for GI motility disorders such as chronic constipation, constipation-predominant irritable bowel syndrome (C-IBS), opioid-induced constipation, functional dyspepsia and diabetic gastroparesis."1
"TD-5108 is a highly selective serotonin receptor agonist effective in patients with chronic constipation. It is being developed by Theravance. TD-5108 was discovered by Theravance through the application of its multivalent drug design in a research program dedicated to finding new treatments for GI motility disorders."1
"TG100801 is a topically applied kinase inhibitor in macular degeneration patients. It is administered noninvasively as an eye drop and is designed to suppress VEGF mediated leakage and additional kinase targets associated with inflammation, edema, and angiogenesis which are the pathological hallmarks of AMD and other back of the eye diseases including diabetic macular edema and proliferative diabetic retinopathy."1
"TH0318 is a stabilized analogue of human GLP-1 (glucagon-like peptide-1) under investigation for the treatment of type 2 diabetes."1
"TLK199 is a small molecule drug that is an analog inhibitor of glutathione S-transferase P1-1. It acts intracellularly on the MAPK signaling pathway by activating ERK2. TLK199 has myelostimulant activity in preclinical rodent models and human bone marrow cultures, and differentiates granulocytes and monocytes in HL60 cells. TLK199 is a candidate designed to stimulate the formation of bone marrow cells that are precursors to granulocytes and monocytes (white blood cells), erythrocytes (red blood cells) and platelets. Many conditions are characterized by depleted bone marrow, including myelodysplastic syndrome (MDS), a form of pre-leukemia in which the bone marrow produces insufficient levels of one or more of the 3 major blood elements (white blood cells, red blood cells and platelets). It might also be relevant as an adjunct therapy since a reduction in blood cell levels is also a common, toxic effect of many standard chemotherapeutic drugs."1
"TM-601 is a small 36-amino-acid peptide that selectively binds to glioma cells but not normal brain parenchyma. It is a synthetic version of a neurotoxin isolated from the venom of the Giant Yellow Israeli scorpion Leiurus Quinquestriatus. The synthetic version of this peptide has been manufactured and covalently linked to iodine 131 ((131)I-TM-601) as a means of targeting radiation to tumor cells in the treatment of brain cancer. The selective effects of TM-601 are regulated by its action on MMP2 receptors."1
"TM30338 is a synthetic analogue of two natural human hormones, PYY and Pancreatic Polypeptide, which normally are released during a meal. These hormones are known to play a role in the regulation of food intake and appetite in man as satiety signal from the GI-tract to the CNS. In TM30338, the properties of both of these hormones have been implanted into a single molecule."1
"TMC278 is an investigational non-nucleoside reverse transcriptase inhibitor (NNRTI) under development. TMC278 is a diarylpyrimidine derivative, a new series of NNRTIs which show high intrinsic activity against both wild-type HIV-1 and against HIV strains harboring resistance inducing mutations."1
"TNX-355 is a monoclonal antibody that binds to CD4 receptors on the surface of CD4-positive cells, preventing the entry of HIV particles into lymphocytes. It is the most-advanced antibody in development for the treatment of HIV/AIDS."1
"TNX-901 is a therapeutic monoclonal antibodies designed to address significant unmet medical needs in the areas of asthma, allergy, inflammation and other diseases affecting the human immune system."1
"TP508 is a non-proteolytic synthetic peptide representing the portion of human thrombin originally identified as the fibroblast high-affinity receptor binding domain. "1
"TRO19622 is a cholesterol-like small molecule that has demonstrated a remarkable neuroprotective profile in a battery of both in vitro and in vivo preclinical models. For example, it has demonstrated the ability to prevent neurodegeneration, enhance nerve function and accelerate neuroregeneration following nerve trauma. "1
"TRX1 is a humanized antibody that binds to the CD4 receptor found on a subset of T cells. TRX1 is being developed for the potential treatment of autoimmune diseases in collaboration with Genentech, Inc. TolerRx is currently conducting a Phase I clinical study of TRX1 in the United Kingdom."1
"TRX4 is a monoclonal antibody that binds to a receptor found on all T cells called CD3, which is involved in normal T cell signaling. TRX4 is believed to inhibit the function of autoreactive T cells, which are important in propagating autoimmune diseases, while inducing regulatory T cell pathways that promote immunological tolerance and inhibit autoreactive disease activity. Tolerx is developing TRX4 to treat patients with type 1 diabetes, psoriasis and other autoimmune diseases such as rheumatoid arthritis."1
"TST10088 is a recombinant variant of a plant toxin belonging to the family of class II ribosome inactivating proteins. These molecules efficiently kill cells by activating preprogrammed death pathways known as apoptosis. TST10088 has been designed and engineered by Twinstrand to contain a peptide switch that is specifically cleaved by the matrix metalloproteinases which are known to be involved in tumor growth and metastasis. Cleavage of the peptide switch activates the prodrug causing ribosomal inactivation and the death of cancerous cells. "1
"TTNPB is a retinoic acid analog which acts as a selective RAR agonist."1
"TTP889, an orally bioavailable selective inhibitor of the intrinsic coagulation pathway, is being developed as an anticoagulant for the treatment of thromboembolic disorders. TTP889 is the only known selective small molecule inhibitor of Factor IX, a key enzyme of the intrinsic pathway of the blood coagulation system. TTP889 has proven to be effective in preventing clot formation in several animal models of human disease, without any signs of the bleeding associated with traditional anticoagulants. "1
"TZP-101 is a novel small molecule ghrelin agonist being developed by Tranzyme Pharma as a first-in-class treatment for both POI and diabetic gastroparesis, serious medical conditions in which motility of the GI tract is severely impaired."1
"Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patient's immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex interacts with and inhibits calcineurin thus inhibiting both T-lymphocyte signal transduction and IL-2 transcription."1
"Tadalafil is an orally adminstered drug used to treat male erectile dysfunction (impotence). It is marketed worldwide under the brand name Cialis. It is a phosphodiesterase 5 (PDE5) inhibitor. Tadalafil's distinguishing pharmacologic feature is its longer half-life (17.5 hours) compared with Viagra and Levitra (4-5 hours). This longer half-life results in a longer duration of action and is, in part, responsible for the Cialis nickname of the "weekend pill." This longer half-life also is the basis of current investigation for tadalafil's use in pulmonary arterial hypertension as a once-daily therapy. [Wikipedia]"1
"Tagatose is a functional sweetener. It is a naturally occurring monosaccharide, specifically a hexose. It is often found in dairy products, and is very similar in texture to sucrose (table sugar) and is 92% as sweet, but with only 38% of the calories. It is approved as a food additive as a low calorie sweetener. Additionally, it is under investigation by Spherix for the treatment of obesity and type II diabetes."1
"Tagetitoxin is a bacterial phytotoxin. It preferentially inhibits eukaryotic RNA polymerase."1
"Talactoferrin alfa is a novel immunomodulatory 80 kD protein with demonstrated oral anti-tumor properties. Lactoferrin, a protein found in breast milk is developed by Agennix. It increases body’s immune power and also works as a natural antioxidant, helping to control cell and tissue damage caused by oxidation."1
"Talampanel is a substance that is being studied in the treatment of brain tumors and other brain disorders, such as epilepsy and Parkinson disease. It is a type of AMPA receptor antagonist."1
"Talbutal, also called 5-allyl-5-sec-butylbarbituric acid, is a barbiturate with a short to intermediate duration of action. Talbutal is a schedule III drug in the U.S."1
"Taliglucerase alfa is the recombinant active form of the human lysosomal enzyme, β-glucocerebrosidase. It was approved in 2012 and is marketed under the name Elelyso for use in patients with type 1 Gaucher's disease."1
"Tamibarotene is a novel synthetic retinoid for acute promyelocytic leukaemia (APL). Tamibarotene is currently approved in Japan for treatment of recurrent APL, and is undergoing clinical trials in the United States."1
"Tamsulosin is a selective antagonist at alpha-1A and alpha-1B-adrenoceptors in the prostate, prostatic capsule, prostatic urethra, and bladder neck. At least three discrete alpha1-adrenoceptor subtypes have been identified: alpha-1A, alpha-1B and alpha-1D; their distribution differs between human organs and tissue. Approximately 70% of the alpha1-receptors in human prostate are of the alpha-1A subtype. Blockage of these receptors causes relaxation of smooth muscles in the bladder neck and prostate."1
"Tasosartan is a long-acting angiotensin II (AngII) receptor blocker. Its long duration of action has been attributed to its active metabolite enoltasosartan. It is used to treat patients with essential hypertension"1
"Tauroursodeoxycholic acid is the more hydrophilic form of ursodeoxycholic acid, which is the more abundant naturally produced bile acid in humans. Tauroursodeoxycholic acid, on the other hand, is produced abundantly in bears and has been used for centuries as a natural remedy in some Asian countries. It is approved in Italy and Turkey for the treatment of cholesterol gallstones and is an investigational drug in China, Unites States, and Italy. Tauroursodeoxycholic acid is being investigated for use in several conditions such as Primary Biliary Cirrhosis (PBC), insulin resistance, amyloidosis, Cystic Fibrosis, Cholestasis, and Amyotrophic Lateral Sclerosis. The only completed clinical trial thus far is a phase III clinical trial comparing tauroursodeoxycholic acid and ursofalk in PBC adult patients, but as of June 2013 no results of this trial have been published. "1
"Tazarotene (marketed as Tazorac®, Avage® and Zorac®) is a prescription topical retinoid sold as a cream or gel. This medication is approved for treatment of psoriasis, acne, and sun damaged skin (photodamage). [Wikipedia]"1
"Tazobactam is a antibacterial penicillin derivative which inhibits the action of bacterial beta-lactamases."1
"Tecadenoson is a novel selective A1 adenosine receptor agonist that is currently being evaluated for the conversion of paroxysmal supraventricular tachycardia (PSVT) to sinus rhythm. It is being developed by CV Therapeutics, Inc."1
"Teduglutide is a glucagon-like peptide-2 (GLP-2) analogue. It is made up of 33 amino acids and is manufactured using a strain of Escherichia coli modified by recombinant DNA technology. Teduglutide differs from GLP-2 by one amino acid (alanine is substituted by glycine). The significance of this substitution is that teduglutide is longer acting than endogenous GLP-2 as it is more resistant to proteolysis from dipeptidyl peptidase-4. FDA approved on December 21, 2012. "1
"Tegaserod is a 5-HT4 agonist manufactured by Novartis and used for the management of irritable bowel syndrome and constipation. Its use was the only drug approved by the United States Food and Drug Administration to help relieve the abdominal discomfort, bloating and constipation associated with irritable bowel syndrome. On March 30, 2007, the U.S. Food and Drug Administration requested that Novartis withdraw Zelnorm from shelves. The FDA alleges a relationship between prescriptions of the drug and increased risks of heart attack or stroke. [Wikipedia]"1
"Teicoplanin is a glycopeptide antibiotic. It is a mixture of several compounds, five major (named teicoplanin A2-1 through A2-5) and four minor (named teicoplanin RS-1 through RS-4). All teicoplanins share a same glycopeptide core, termed teicoplanin A3-1, a fused ring structure to which two carbohydrates (mannose and N-acetylglucosamine) are attached. The major and minor components also contain a third carbohydrate moiety, β-D-glucosamine, and differ only by the length and conformation of a side chain attached to it. [Wikipedia]"1
"Telaprevir (VX-950) is a highly selective and potent inhibitor of the HCV NS3-4A serine protease. It is a member of a class of antiviral drugs known as protease inhibitors and is the first hepatitis C drug that has demonstrated activity in patients who have failed prior therapy. On April 28, 2011, the FDA Antiviral Drugs Advisory Committee voted 18-0 to recommend approval telaprevir for people with genotype 1 chronic hepatitis C and was approved in the U.S. in May, 2011."1
"Telavancin is a semi-synthetic derivative of vanocymycin that has bactericidal activity against Methicillin-resistant Staphylococcus aureus (MRSA is an important pathogen causing hospital-acquired pneumonia (HAP) worldwide) and other gram-positive bacteria. FDA approved on September 11, 2009. "1
"Telbivudine is a synthetic thymidine nucleoside analog with specific activity against the hepatitis B virus. Telbivudine is orally administered, with good tolerance, lack of toxicity and no dose-limiting side effects."1
"Telithromycin, a semi-synthetic erythromycin derivative, belongs to a new chemical class of antibiotics called ketolides. Ketolides have been recently added to the macrolide-lincosamide-streptogramin class of antibiotics. Similar to the macrolide antibiotics, telithromycin prevents bacterial growth by interfering with bacterial protein synthesis. Telithromycin binds to the 50S subunit of the 70S bacterial ribosome and blocks further peptide elongation. Binding occurs simultaneously at to two domains of 23S RNA of the 50S ribosomal subunit, domain II and V, where older macrolides bind only to one. It is used to treat mild to moderate respiratory infections."1
"Telmisartan is an angiotensin II receptor antagonist (ARB) used in the management of hypertension. Generally, angiotensin II receptor blockers (ARBs) such as telmisartan bind to the angiotensin II type 1 (AT1) receptors with high affinity, causing inhibition of the action of angiotensin II on vascular smooth muscle, ultimately leading to a reduction in arterial blood pressure. Recent studies suggest that telmisartan may also have PPAR-gamma agonistic properties that could potentially confer beneficial metabolic effects."1
"Temafloxacin is a fluoroquinolone antibiotic drug which was withdrawn from sale in the U.S. shortly after its approval in 1992 because of serious adverse reactions resulting in three deaths. [Wikipedia]"1
"Temocapril is a prodrug-type angiotensin-I converting enzyme (ACE) inhibitor not approved for use in the United States, but is approved in Japan and South Korea. Temocapril can also be used in hemodialysis patients without risk of serious accumulation. "1
"Temozolomide (Temodar and Temodal) is an oral alkylating agent used for the treatment of refractory anaplastic astrocytoma -- a type of cancerous brain tumor. Temozolomide is not active until it is converted at physiologic pH to the active form, 5-(3-methyltriazen-1-yl)imidazole-4-carboxamide (MTIC). "1
"Temsirolimus is an intravenous drug for the treatment of renal cell carcinoma (RCC), developed by Wyeth Pharmaceuticals and approved by the FDA in late May 2007, and was also approved by the European Medicines Agency (EMEA) on November 2007. It is a derivative of sirolimus and is sold as Torisel."1
"Tenocyclidine (TCP, thienyl cyclohexylpiperidine) is a dissociative anesthetic drug with stimulant and hallucinogenic effects. It is similar in effects to phencyclidine but is considerably more potent. Due to its similarity in effects to PCP, TCP was placed into the Schedule I list of illegal drugs in the 1970s, although it was only briefly abused in the 1970s and 1980s and is now little known. [Wikipedia]"1
"Tenofovir disoproxil fumarate (a prodrug of tenofovir), marketed by Gilead Sciences under the trade name Viread&reg;, belongs to a class of antiretroviral drugs known as nucleotide analogue reverse transcriptase inhibitors (nRTIs), which block reverse transcriptase, an enzyme crucial to viral production in HIV-infected people. [Wikipedia] In vivo tenofovir disoproxil fumarate is converted to tenofovir, an acyclic nucleoside phosphonate (nucleotide) analog of adenosine 5'-monophosphate. "1
"Tenoxicam, an antiinflammatory agent with analgesic and antipyretic properties, is used to treat osteoarthritis and control acute pain."1
"Terazosin is a selective alpha1-antagonist used for treatment of symptoms of benign prostatic hyperplasia (BPH). It also acts to lower blood pressure, so it is a drug of choice for men with hypertension and prostate enlargement. It works by blocking the action of adrenaline on smooth muscle of the bladder and the blood vessel walls."1
"Terbinafine hydrochloride (Lamisil) is a synthetic allylamine antifungal. It is highly lipophilic in nature and tends to accumulate in skin, nails, and fatty tissues. Like other allylamines, terbinafine inhibits ergosterol synthesis by inhibiting the fungal squalene monooxygenase (squalene 2,3-epoxidase), an enzyme that is part of the fungal cell wall synthesis pathway."1
"Terconazole is an anti-fungal medication, primarily used to treat vaginal fungal infections. [Wikipedia]"1
"Teriflunomide is the active metabolite of leflunomide, and it acts as an immunomodulatory agent by inhibiting pyrimidine synthesis. It is marketed under the name Aubagio® and is indicated for the treatment of multiple sclerosis, specifically relapsing forms. The FDA label states an important warning about the risk of hepatoxicity and teratogenicity for patients using teriflunomide."1
"Teriparatide (recombinant human parathyroid hormone) is a potent anabolic agent used in the treatment of osteoporosis. It is manufactured and marketed by Eli Lilly and Company."1
"Terlipressin is an analogue of vasopressin used as a vasoactive drug in the management of hypotension. It has been found to be effective when norepinephrine does not help. [Wikipedia]"1
"Tesamorelin is a stabilized synthetic peptide analogue of the hypothalamic peptide, Growth Hormone Releasing Hormone (GHRH) indicated for the reduction of excess abdominal fat in HIV-infected patients with lipodystrophy. Lipodystrophy is a metabolic condition characterized by insulin resistance, fat redistribution, and hyperlipidemia associated with antiretroviral therapy for HIV infection. "1
"Tesmilifene is a novel potentiator of chemotherapy which, when added to doxorubicin, achieved an unexpected and very large survival advantage over doxorubicin alone in a randomized trial in advanced breast cancer."1
"Testosterone is a steroid sex hormone found in both men and women. In men, testosterone is produced primarily by the Leydig (interstitial) cells of the testes when stimulated by luteinizing hormone (LH). It functions to stimulate spermatogenesis, promote physical and functional maturation of spermatozoa, maintain accessory organs of the male reproductive tract, support development of secondary sexual characteristics, stimulate growth and metabolism throughout the body and influence brain development by stimulating sexual behaviors and sexual drive. In women, testosterone is produced by the ovaries (25%), adrenals (25%) and via peripheral conversion from androstenedione (50%). Testerone in women functions to maintain libido and general wellbeing. Testosterone exerts a negative feedback mechanism on pituitary release of LH and follicle-stimulating hormone (FSH). Testosterone may be further converted to dihydrotestosterone or estradiol depending on the tissue. "1
"Tetracycline is a broad spectrum polyketide antibiotic produced by the Streptomyces genus of Actinobacteria. It exerts a bacteriostatic effect on bacteria by binding reversible to the bacterial 30S ribosomal subunit and blocking incoming aminoacyl tRNA from binding to the ribosome acceptor site. It also binds to some extent to the bacterial 50S ribosomal subunit and may alter the cytoplasmic membrane causing intracellular components to leak from bacterial cells. "1
"Tetraethylammonium is an experimental drug with no approved indication or marketed formulation. The only marketed drug containing tetraethylammonium was a combination drug called Fosglutamina B6, but this drug has now been discontinued. As an experimental agent, tetraethylammonium is used in its salt forms such as tetraethylammonium chloride and tetraethylammonium bromide. Its mechanism of action is still being investigated, but it is known that tetraethylammonium blocks autonomic ganglia, calcium- and voltage- activated potassium channels, and nicotinic acetylcholine receptors. Because of its inhibitory actions at the autonomic ganglia, tetraethylammonium was thought to be a potential therapeutic vasodilator but serious toxic effects were found. The most common use of tetraethylammonium presently is as a pharmacological research agent that blocks selective potassium channels. Structurally, tetraethylammonium is positively charged due to its central quaternary ammonium."1
"Tetrahydrobiopterin or BH4 is a cofactor in the synthesis of nitric oxide. It is also essential in the conversion of phenylalanine to tyrosine by the enzyme phenylalanine-4-hydroxylase; the conversion of tyrosine to L-dopa by the enzyme tyrosine hydroxylase; and conversion of tryptophan to 5-hydroxytryptophan via tryptophan hydroxylase. [Wikipedia]"1
"Tetrahydrofolic acid is a folic acid derivative. It is produced from dihydrofolic acid by dihydrofolate reductase. It is converted into 5,10-methylenetetrahydrofolate by serine hydroxymethyltransferase. It is a coenzyme in many reactions, especially in the metabolism of amino acids and nucleic acids. It acts as a donor of a group with one carbon atom. It gets this carbon atom by sequestering formaldehyde produced in other processes."1
"Tetrathiomolybdate is an oral, small-molecule, anticopper agent that is highly specific for lowering the levels of free copper in serum. COPREXA has completed pivotal clinical trials for the treatment of neurologic Wilson's disease. It is also developed for fibrotic disorders based upon the rationale that the fibrotic disease process is dependent upon the availability of free copper in the body."1
"The 3-cyclopentyl ether of ethinyl estradiol."1
"The 3-methyl ether of ethinyl estradiol. It must be demethylated to be biologically active. It is used as the estrogen component of many combination ORAL contraceptives. [PubChem]"1
"The 4-carboxyaldehyde form of vitamin B 6 which is converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. [PubChem]"1
"The 5-beta-reduced isomer of androsterone. Etiocholanolone is a major metabolite of testosterone and androstenedione in many mammalian species including humans. It is excreted in the urine. [PubChem]"1
"The D-isomer of aspartic acid. [PubChem]"1
"The Food and Drug Administration suspended the marketing authorisation for Survector in 1999 and France withdrew it from the market, however several developing countries continued to produce it up until 2005."1
"The GnRH pharmaccine consists of synthetic peptides (constructed to "look like" GnRH), which are bound chemically to a carrier and suspended in a proprietary "delivery vehicle". The pharmaccine is administered intramuscularly to the patient by injection and induces an immune response or production of antibodies in the patient, which neutralize GnRH thus removing it from circulation. "1
"The L-triiodothyronine (T3, liothyronine) thyroid hormone is normally synthesized and secreted by the thyroid gland in much smaller quantities than L-tetraiodothyronine (T4, levothyroxine, L-thyroxine). Most T3 is derived from peripheral monodeiodination of T4 at the 5 position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3. [PubChem]"1
"The N-acetyl derivative of galactosamine. [PubChem]"1
"The active metabolite of FOLIC ACID. Leucovorin is used principally as its calcium salt as an antidote to folic acid antagonists which block the conversion of folic acid to folinic acid. [PubChem]"1
"The active metabolite of folic acid. Leucovorin is used principally as its calcium salt as an antidote to folic acid antagonists which block the conversion of folic acid to folinic acid. [PubChem]"1
"The active substance in Epoetin zeta is a recombinant human erythropoietin (rhEPO) of identical primary structure produced in Chinese Hamster Ovary (CHO) cells. The molecular weight of the glycosylated protein is 30.6 kDa according to the Ph. Eur. monograph, 40% of which are carbohydrate structures. The oligosaccharide chains are subject to posttranslational modifications and display heterogeneity to a certain extent. Epoetin zeta is also identical to Epoetin alfa in terms of its amino acid sequence. "1
"The active sympathomimetic hormone from the adrenal medulla in most species. It stimulates both the alpha- and beta- adrenergic systems, causes systemic vasoconstriction and gastrointestinal relaxation, stimulates the heart, and dilates bronchi and cerebral vessels. It is used in asthma and cardiac failure and to delay absorption of local anesthetics. [PubChem]"1
"The administration of quinidine derivatives helps to observe various skin and mucosal reactions. A papulopurpuric eruption in a patient (without thrombopenia) can be developed who is taking quinidine phenylethyl barbiturate intermittently and at reintroduction.(PMID: 9739909)"1
"The anti-obesity drug, V24343, acts by targeting the CB1 receptor in the brain and suppressing a person's appetite."1
"The bafilomycins are a family of toxic macrolide antibiotic derived from Streptomyces griseus. These compounds all appear in the same fermentation and have quite similar biological activity. Bafilomycins are specific inhibitors of vacuolar-type H+-ATPase. (V-ATPase). The most used bafilomycin is bafilomycin A1. This is a useful tool as it can prevent the re-acidification of synaptic vesicles once they have undergone exocytosis. [Wikipedia]"1
"The botanical drug product LLL-3348 is a once-daily oral formulation for treatment of chronic stable plaque type psoriasis."1
"The chemical compound calcium acetate is the calcium salt of acetic acid. An older name is acetate of lime. The anhydrous form is very hygroscopic, therefore the monohydrate is the common form. [Wikipedia]"1
"The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex. [PubChem]"1
"The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins. [PubChem]"1
"The compound, named BILN 2061, is an orally active inhibitor of the HCV NS3 protease and the first member of this new drug class to be tested in humans."1
"The cytostatic agent Elsamitrucin is a new fermentation product active in a variety of in vivo tumor models of murine and human origin. (PMID: 8150873)"1
"The d-isomer of the codeine analog of levorphanol. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is one of the widely used antitussives, and is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]"1
"The decarboxylation product of UDPglucuronic acid, which is used for formation of the xylosides of seryl hydroxyl groups in mucoprotein synthesis. Also forms plant xylans. [PubChem]"1
"The dialdehyde of malonic acid. [PubChem]"1
"The enzyme collagenase is derived from fermentation of Clostridium histolyticum"1
"The extract of the Ginkgo leaves contains flavonoid glycosides and terpenoids (ginkgolides, bilobalides) and has been used pharmaceutically for hundreds of years. It has many alleged nootropic properties, and is mainly used as memory and concentration enhancer, and anti-vertigo agent. Ginkgo extract seems to have three effects on the human body: it improves blood flow (including microcirculation in small capillaries) to most tissues and organs; it protects against oxidative cell damage from free radicals; and it blocks many of the effects of PAF (platelet aggregation, blood clotting) that have been related to the development of a number of cardiovascular, renal, respiratory and CNS (Central Nervous System) disorders."1
"The first mixed agonist-antagonist analgesic to be marketed. It is an agonist at the kappa and sigma opioid receptors and has a weak antagonist action at the mu receptor. (From AMA Drug Evaluations Annual, 1991, p97)"1
"The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity. [PubChem]"1
"The glycine conjugate of cholic acid. It acts as a detergent to solubilize fats for absorption and is itself absorbed. [PubChem]"1
"The humanized anti-IL-12 antibody is an important addition to PDL's already strong pipeline of humanized antibodies being developed for the treatment of autoimmune diseases. SMART Anti-IL-12 Antibody was humanized at PDL from a murine anti-IL-12 antibody that was licensed, together with certain intellectual property related to anti-IL-12 therapy, from Hoffmann-La Roche Inc. IL-12 is a cytokine that may have considerable potential as a target in the therapy of autoimmune diseases."1
"The key substance in the biosynthesis of histidine, tryptophan, and purine and pyrimidine nucleotides."1
"The lidocaine patch is composed of an adhesive material containing 5% lidocaine that is applied to a polyester felt backing. When it is applied to the skin, lidocaine is released into the epidermal and dermal layers of the skin, reducing pain at the site of the dysfunctional nerves damaged by the prior herpes zoster infection. The lidocaine patch provides pain reduction without numbness of the affected skin."1
"The main glucocorticoid secreted by the adrenal cortex. Its synthetic counterpart is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions. [PubChem]"1
"The major circulating metabolite of vitamin D3 (cholecalciferol). It is produced in the liver and is the best indicator of the body's vitamin D stores. It is effective in the treatment of rickets and osteomalacia, both in azotemic and non-azotemic patients. Calcifediol also has mineralizing properties. [PubChem]"1
"The major progestational steroid that is secreted primarily by the corpus luteum and the placenta. Progesterone acts on the uterus, the mammary glands, and the brain. It is required in embryo implantation, pregnancy maintenance, and the development of mammary tissue for milk production. Progesterone, converted from pregnenolone, also serves as an intermediate in the biosynthesis of gonadal steroid hormones and adrenal corticosteroids. [PubChem]"1
"The most common inhibitory neurotransmitter in the central nervous system. [PubChem]"1
"The naturally occurring form of dihydroxyphenylalanine and the immediate precursor of dopamine. Unlike dopamine itself, it can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to dopamine. It is used for the treatment of parkinsonian disorders and is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system. [PubChem]"1
"The novel indole-ether quinazoline AZD2171 is a highly potent (IC<sub>50</sub> &lt; 1 nmol/L) ATP-competitive inhibitor of recombinant KDR tyrosine kinase in vitro. It is being developed clinically as a once-daily oral therapy for the treatment of cancer."1
"The phosphoric acid ester of serine. [PubChem]"1
"The phosphoric acid ester of threonine. Used as an identifier in the analysis of peptides, proteins, and enzymes. [PubChem]"1
"The pipecolinate derivative biricodar (VX-710) is a clinically applicable modulator of P-glycoprotein (Pgp) and multidrug resistance protein (MRP-1)."1
"The principal alkaloid in opium and the prototype opiate analgesic and narcotic. Morphine has widespread effects in the central nervous system and on smooth muscle. [PubChem]"1
"The principal cyclooxygenase metabolite of arachidonic acid. It is released upon activation of mast cells and is also synthesized by alveolar macrophages. Among its many biological actions, the most important are its bronchoconstrictor, platelet-activating-factor-inhibitory, and cytotoxic effects. [PubChem]"1
"The principal sterol of all higher animals, distributed in body tissues, especially the brain and spinal cord, and in animal fats and oils. [PubChem]"1
"The product of conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic. [PubChem]"1
"The prototypical analgesic used in the treatment of mild to moderate pain. It has anti-inflammatory and antipyretic properties and acts as an inhibitor of cyclooxygenase which results in the inhibition of the biosynthesis of prostaglandins. Acetylsalicylic acid also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p5)"1
"The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses. [PubChem]"1
"The prototypical phenothiazine antipsychotic drug. Like the other drugs in this class, chlorpromazine's antipsychotic actions are thought to be due to long-term adaptation by the brain to blocking dopamine receptors. Chlorpromazine has several other actions and therapeutic uses, including as an antiemetic and in the treatment of intractable hiccup. [PubChem]"1
"The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy. [PubChem]"1
"The purified component of hematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins. It is used in photodynamic therapy (hematoporphyrin photoradiation); to treat malignant lesions with visible light and experimentally as an antiviral agent. It is the first drug to be approved in the use of photodynamic therapy in the United States. [PubChem]"1
"The quinoline-3-carboxamide anti-angiogenic agent, tasquinimod, enhances the anti-prostate cancer efficacy of androgen ablation and taxotere without effecting serum PSA directly in human xenografts"1
"The tromethamine (THAM) salt of the naturally occurring prostaglandin F2 alpha, dinoprost tromethamine occurs as a white to off-white, very hygroscopic, crystalline powder. Dinoprost tromethamine may also be known as dinoprost trometamol, PGF2 alpha THAM, or prostaglandin F2 alpha tromethamine."1
"The unspecified form of the steroid, normally a major metabolite of TESTOSTERONE with androgenic activity. It has been implicated as a regulator of gonadotropin secretion. [PubChem]"1
"The use of benoxaprofen, formerly marketed as Oraflex tablets, was associated with fatal cholestatic jaundice among other serious adverse reactions. The holder of the approved application voluntarily withdrew Oraflex tablets from the market on August 5, 1982."1
"Thenoyltrifluoroacetone is a chelating agent and inhibitor of cellular respiration. [PubChem]"1
"ThermoDox, a heat activated liposomal encapsulation of doxorubicin, is an investigative new drug currently in Phase I studies for liver cancer and loco-regionally advanced recurrent breast cancer."1
"Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. [PubChem]"1
"Thiamine or thiamin, also known as vitamin B1, is a colorless compound with the chemical formula C12H17N4OS. It is soluble in water and insoluble in alcohol. Thiamine decomposes if heated. Thiamine was first discovered by Umetaro Suzuki in Japan when researching how rice bran cured patients of Beriberi. Thiamine plays a key role in intracellular glucose metabolism and it is thought that thiamine inhibits the effect of glucose and insulin on arterial smooth muscle cell proliferation. Thiamine plays an important role in helping the body convert carbohydrates and fat into energy. It is essential for normal growth and development and helps to maintain proper functioning of the heart and the nervous and digestive systems. Thiamine cannot be stored in the body; however, once absorbed, the vitamin is concentrated in muscle tissue."1
"Thioproperazine is a potent neuroleptic with antipsychotic properties. Thioproperazine has a marked cataleptic and antiapomorphine activity associated with relatively slight sedative, hypothermic and spasmolytic effects. It is virtually without antiserotonin and hypotensive action and has no antihistaminic property. It is used for the treatment of all types of acute and chronic schizophrenia, including those which did not respond to the usual neuroleptics; manic syndromes. Overdosage may result in severe extrapyramidal symptoms with dysphagia, marked sialorrhea, persistent and rapidly increasing hyperthermia, pulmonary syndrome, state of shock with pallor and profuse sweating, which may be followed by collapse and coma. LD50 in mice is 70 mg/kg I.V., 120 mg/kg I.P., 500 mg/kg S.C. and 830 mg/kg P.O. "1
"This drug has been developed using Medarex's UltiMAb Human Antibody Development System to treat autoimmune diseases."1
"This drug is the synthetic form of natural secretin. It is prepared using solid phase peptide synthesis. Secretin is a peptide hormone produced in the S cells of the duodenum. Its main effect is to regulate the pH of the small intestine’s contents through the control of gastric acid secretion and buffering with bicarbonate. It was the first hormone to be discovered."1
"This is the active form of vitamin B6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (pyridoxamine). [PubChem]"1
"Thymalfasin is a chemically synthesized version of thymosin alpha 1 that is identical to human thymosin alpha 1. Thymosin alpha 1 is an acetylated polypeptide.Thymosin alpha 1 is now approved in 35 developing countries for the treatment of Hepatitis B and C. It is also used to boost the immune response in the treatment of other diseases."1
"Thyroglobulin is a thyroid hormone (enzyme) used by the thyroid gland to produce the thyroid hormones thyroxine (T4) and triiodothyronine (T3). The active form of thyroxine, triiodothyronine, is produced both within the thyroid gland and periphery by 5'-deiodinase. Patients with Hashimoto's thyroiditis or Graves' disease, frequently develop antibodies against thyroglobulin. Thyroglobulin is used to treat hypothyroidism."1
"Thyrotropin alfa is a recombinant form of thyroid stimulating hormone used in performing certain tests in patients who have or have had thyroid cancer. It is also used along with a radioactive agent to destroy remaining thyroid tissue in certain patients who have had their thyroid gland removed because of thyroid cancer. It is a heterodimeric glycoprotein comprised of two non-covalently linked subunits, an alpha subunit of 92 amino acid residues containing two N-linked glycosylation sites and a beta subunit of 112 residues containing one N-linked glycosylation site. The alpha subunit is nearly identical to that of human chorionic gonadotropin (hCG), luteinizing hormone (LH), and follicle-stimulating hormone (FSH). The alpha subunit is thought to be the effector region responsible for stimulation of adenylate cyclase (involved the generation of cAMP). The beta subunit (TSHB) is unique to TSH, and therefore determines its receptor specificity. The amino acid sequence of thyrotropin alfa is identical to that of human pituitary thyroid stimulating hormone."1
"Tiagabine is an anti-convulsive medication. It is also used in the treatment for panic disorder as are a few other anticonvulsants. Though the exact mechanism by which tiagabine exerts its effect on the human body is unknown, it does appear to operate as a selective GABA reuptake inhibitor."1
"Tiaprofenic acid is a non-steroidal anti-inflammatory drug of the arylpropionic acid (profen) class, used to treat pain, especially arthritic pain."1
"Ticagrelor (trade name Brilinta in the US, Brilique and Possia in the EU) is a platelet aggregation inhibitor produced by AstraZeneca. Unlike clopidogrel, ticagrelor is not a prodrug and does not require metabolic activation. The drug was approved for use in the European Union by the European Commission on December 3, 2010. The drug was approved by the US Food and Drug Administration on July 20, 2011."1
"Ticlopidine is an effective inhibitor of platelet aggregation. It is a prodrug that is metabolised to an active form, which blocks the ADP receptor that is involved in GPIIb/IIIa receptor activation leading to platelet aggregation. Ticlopidine is marketed under the brand name Ticlid and is indicated for patients who cannot take aspirin or in whom aspirin has not worked to prevent a thrombotic stroke. The FDA label includes a black-box warning of neutropenia, aplastic anemia, thrombotic thrombocytopenia purpura, and agranulocytosis, so it is necessary to monitor patients' WBC and platelets when they are taking ticlopidine. "1
"Ticrynafen, or tienilic acid, is a diuretic drug with uric acid-lowering (uricosuric) action, formerly marketed for the treatment of hypertension. It was withdrawn in 1982, shortly after its introduction to the market, after case reports in the United States indicated a link between the use of ticrynafen and hepatitis. (Manier et al., 1982)"1
"Tigecycline is a glycylcycline antibiotic developed and marketed by Wyeth under the brand name Tygacil. It was given a U.S. Food and Drug Administration (FDA) fast-track approval and was approved on June 17, 2005. It was developed in response to the growing prevalence of antibiotic resistance in bacteria such as Staphylococcus aureus."1
"Tiludronate is a bisphosphonate characterized by a (4-chlorophenylthio) group on the carbon atom of the basic P-C-P structure common to all bisphosphonates."1
"Timothy grass pollen extracts vaccine is developed by Greer Laboratories for the treatment of allergic reaction and allergic rhinitis and is under phase I of clinical trial."1
"Tinzaparin is a low molecular weight heparin (LMWH), produced by enzymatic depolymerization of unfractionated heparin from porcine intestinal mucosa. It is a heterogeneous mixture of with an average molecular weight between 5500 and 7500 daltons. Tinzaparin is composed of molecules with and without a special site for high affinity binding to antithrombin III (ATIII). This complex greatly accelerates the inhibition of factor Xa. It is an anticoagulant and considered an antithrombotic. Tinzaparin must be given either subcutaneously or parenterally. LMWHs are less effective at inactivating factor IIa due to their shorter length compared to unfractionated heparin."1
"Tioconazole is an antifungal medication of the Imidazole class used to treat infections caused by a fungus or yeast. Tioconazole topical (skin) preparations are also available for ringworm, jock itch, athlete's foot, and tinea versicolor or "sun fungus". Tioconazole interacts with 14-alpha demethylase, a cytochrome P-450 enzyme that converts lanosterol to ergosterol, an essential component of the yeast membrane. In this way, tioconazole inhibits ergosterol synthesis, resulting in increased cellular permeability."1
"Tiotropium is a long-acting, 24 hour, anticholinergic bronchodilator used in the management of chronic obstructive pulmonary disease (COPD). Tiotropium is a muscarinic receptor antagonist, on topical application it acts mainly on M3 muscarinic receptors located in the airways to produce smooth muscle relaxation, thus producing a bronchodilatory effect."1
"Tipranavir is a sulfonamide-containing dyhydropyrone and a nonpeptidic protease inhibitor that targets the HIV protease. It is administered with ritonavir in combination therapy to treat HIV infections."1
"Tirapazamine (SR-4233) is an experimental anticancer drug that is activated to a toxic radical only at very low levels of oxygen (hypoxia). Such levels are common in human solid tumors, a phenomenon known as tumor hypoxia. Thus, tirapazamine is activated to its toxic form preferentially in the hypoxic areas of solid tumors. Cells in these regions are resistant to killing by radiotherapy and most anticancer drugs. Thus the combination of tirapazamine with conventional anticancer treatments is particularly effective. As of 2006, tirapazamine is undergoing phase III testing in patients with head and neck cancer and gynecological cancer, and similar trials are being undertaken for other solid tumor types. [Wikipedia]"1
"Tirofiban prevents the blood from clotting during episodes of chest pain or a heart attack, or while the patient is undergoing a procedure to treat a blocked coronary artery. It is a non-peptide reversible antagonist of the platelet glycoprotein (GP) IIb/IIIa receptor, and inhibits platelet aggregation."1
"Tissue plasminogen activator (tPA). Tenecteplase is a 527 amino acid glycoprotein developed by introducing the following modifications to the complementary DNA (cDNA) for natural human tPA: a substitution of threonine 103 with asparagine, and a substitution of asparagine 117 with glutamine, both within the kringle 1 domain, and a tetra-alanine substitution at amino acids 296-299 in the protease domain."1
"Tizanidine is a short-acting drug for the management of spasticity. Tizanidine is an agonist at a2-adrenergic receptor sites and presumably reduces spasticity by increasing presynaptic inhibition of motor neurons. In animal models, tizanidine has no direct effect on skeletal muscle fibers or the neuromuscular junction, and no major effect on monosynaptic spinal reflexes. The effects of tizanidine are greatest on polysynaptic pathways. The overall effect of these actions is thought to reduce facilitation of spinal motor neurons."1
"Tocilizumab is a recombinant, humanized, anti-human interleukin 6 (IL-6) receptor monoclonal antibody that achieves a significant therapeutic response rate. The light chain is made up of 214 amino acids. The heavy chain is made up of 448 amino acids. The four polypeptide chains are linked intra- and inter-molecularly by disulfide bonds. FDA approved on January 8, 2010. "1
"Tofacitinib is an inhibitor of Janus kinases, a group of intracellular enzymes involved in signaling pathways that affect hematopoiesis and immune cell function. It is approved by the FDA for treatment of moderate to severe rheumatoid arthritis that responds inadequately to methotrexate or in those who are intolerant to methotrexate. Besides rheumatoid arthritis, tofacitinib has also been studied in clinical trials for the prevention of organ transplant rejection, and the treatment of psoriasis and ulcerative colitis. Known adverse effects include nausea and headache as well as more serious immunologic and hematological adverse effects. Tofacitinib is marketed under the brand name Xeljanz. "1
"Tofisopam (marketed under brand names Emandaxin and Grandaxin) is a 2,3-benzodiazepine drug which is a benzodiazepine derivative. In contrast to classical 1,4-benzodiazepines, the compound does not bind to the benzodiazepine binding site of the gamma-aminobutyric acid receptor and its psychopharmacological profile differs from such compounds. Although Tofisopam is not approved for sale in North America, it is approved for use in various countries worldwide, including parts of Europe. The D-enantiomer (dextofisopam) is currently in phase II trials in the U.S. for the treatment of irritable bowel syndrome."1
"Tolbutamide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It is structurally similar to acetohexamide, chlorpropamide and tolazamide and belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating β cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic β cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Tolbutamide appears to be metabolized in the liver. Tolbutamide and its metabolites are excreted in urine (75-85%) and feces. "1
"Tolcapone is a drug that inhibits the enzyme catechol-O-methyl transferase (COMT). It is used in the treatment of Parkinson's disease as an adjunct to levodopa/carbidopa medication. It is a yellow, odorless, non-hygroscopic, crystalline compound. Tolcapone is associated with a risk of hepatotoxicity. [Wikipedia]"1
"Tolnaftate is a synthetic over-the-counter anti-fungal agent. It may come as a cream, powder, spray, or liquid aerosol, and is used to treat jock itch, athlete's foot and ringworm. It is sold under several brand names, most notably Tinactin and Odor Eaters."1
"Tolrestat (INN) (AY-27773) is an aldose reductase inhibitor which was approved for the control of certain diabetic complications. While it was approved for marketed in several countries, it failed a Phase III trial in the U.S. due to toxicity and never received FDA approval. It was discontinued by Wyeth in 1997 because of the risk of severe liver toxicity and death. It was sold under the tradename Alredase. [Wikipedia]"1
"Tolterodine is an antimuscarinic drug that is used to treat urinary incontinence. Tolterodine acts on M2 and M3 subtypes of muscarinic receptors."1
"Tolvaptan is used to treat low blood sodium levels (hyponatremia) associated with various conditions like congestive heart failure, cirrhosis, and syndrome of inappropriate antidiuretic hormones (SIADH). FDA approved on May 19, 2009. "1
"Topiramate (brand name Topamax) is an anticonvulsant drug produced by Ortho-McNeil Neurologics, a division of Johnson & Johnson. It is used to treat epilepsy in both children and adults. In children it is also indicated for treatment of Lennox-Gastaut syndrome (a disorder that causes seizures and developmental delays). It is also Food and Drug Administration (FDA) approved for, and now most frequently prescribed for, the prevention of migraines. [Wikipedia]. A combination product containing phentermine and topiramate extended-release called QSYMIA® is indicated for the management of obesity. On August 2013, an extended released formulation, marketed as Trokendi XR has been approved for the management of partial onset, tonic-clonic, and Lennox-Gastaut Syndrome seizures. "1
"Torasemide (rINN) or torsemide (USAN) is a pyridine-sulfonylurea type loop diuretic mainly used in the management of edema associated with congestive heart failure. It is also used at low doses for the management of hypertension. It is marketed under the brand name Demadex. [Wikipedia]"1
"Trabectedin, also referred as ET-743 during its development, is a marine derived antitumoral agent discovered in the Carribean tunicate _Ecteinascidia turbinata_ and now produced synthetically. Trabectedin has a unique mechanism of action. It binds to the minor groove of DNA interfering with cell division and genetic transcription processes and DNA repair machinery.It is approved for use in Europe, Russia and South Korea for the treatment of advanced soft tissue sarcoma. It is also undergoing clinical trials for the treatment of breast, prostate, and paediatric sarcomas. The European Commission and the U.S. Food and Drug Administration (FDA) have granted orphan drug status to trabectedin for soft tissue sarcomas and ovarian cancer."1
"Trametinib dimethyl sulfoxide is a kinase inhibitor. Each 1-mg tablet contains 1.127 mg trametinib dimethyl sulfoxide equivalent to 1 mg of trametinib non-solvated parent. FDA approved on May 29, 2013. "1
"Trandolapril is a non-sulhydryl prodrug that belongs to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is metabolized to its biologically active diacid form, trandolaprilat, in the liver. Trandolaprilat inhibits ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Trandolapril may be used to treat mild to moderate hypertension, to improve survival following myocardial infarction in clinically stable patients with left ventricular dysfunction, as an adjunct treatment for congestive heart failure, and to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy. "1
"Transdermal Testosterone Gel Improves Sexual Function, Mood, Muscle Strength, and Body Composition Parameters in Hypogonadal Men."1
"Travoprost ophthalmic solution is a topical medication used for controlling the progression of glaucoma or ocular hypertension, by reducing intraocular pressure. It is a synthetic prostaglandin F2alpha analogue. [Wikipedia]"1
"Treprostinil is a synthetic analogue of prostacyclin, used to treat pulmonary hypertension. Treprostinil is marketed as Remodulin&reg;. [Wikipedia]"1
"Trestolone (7α-methyl-19-nortestosterone) is a synthetic androgen developed by the Population Council as a potential candidate drug for use in hormonal male contraceptive methods. In males, regular administration of sufficient quantities of trestolone induces a state of temporary infertility."1
"Tretinoin, also known as all-trans-retinoic acid (ATRA), is a naturally occurring derivative of vitamin A (retinol). Retinoids such as tretinoin are important regulators of cell reproduction, proliferation, and differentiation and are used to treat acne and photodamaged skin and to manage keratinization disorders such as ichthyosis and keratosis follicularis. Tretinoin also represents the class of anticancer drugs called differentiating agents and is used in the treatment of acute promyelocytic leukemia (APL)."1
"Triacetyl uridine is a novel approach for treating neurodegenerative diseases associated with impaired mitochondrial function. Triacetyluridine delivers exogenous pyrimidines to the brain, which may help to compensate for bioenergetic defects. "1
"Triazole antifungal agent that is used to treat oropharyngeal candidiasis and cryptococcal meningitis in AIDS. [PubChem]"1
"Tricyclic antidepressant similar to imipramine, but with more antihistaminic and sedative properties. [PubChem]"1
"Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug. Tridihexethyl is no longer available in the US market. "1
"Trilostane is an inhibitor of 3 beta-hydroxysteroid dehydrogenase used in the treatment of Cushing's syndrome. It was withdrawn from the United States market in April 1994. [Wikipedia]"1
"Trimethobenzamide is a novel antiemetic which prevents nausea and vomiting in humans. Its actions are unclear but most likely involves the chemoreceptor trigger zone (CTZ). In dogs pretreated with trimethobenzamide HCl, the emetic response to apomorphine is inhibited, while little or no protection is afforded against emesis induced by intragastric copper sulfate."1
"Trioxsalen (trimethylpsoralen, trioxysalen or trisoralen) is a furanocoumarin and a psoralen derivative. It is obtained from several plants, mainly Psoralea corylifolia. Like other psoralens it causes photosensitization of the skin. It is administered either topically or orally in conjunction with UV-A (the least damaging form of ultraviolet light) for phototherapy treatment of vitiligo[1] and hand eczema.[2] After photoactivation it creates interstrand cross-links in DNA, which can cause programmed cell death unless repaired by cellular mechanisms. In research it can be conjugated to dyes for confocal microscopy and used to visualize sites of DNA damage.[3] The compound is also being explored for development of antisense oligonucleotides that can be cross-linked specifically to a mutant mRNA sequence without affecting normal transcripts differing at even a single base pair."1
"Troglitazone was withdrawn in 2000 due to risk of hepatotoxicity. It was superseded by pioglitazone and rosiglitazone."1
"Trospium is a urinary antispasmodic. It is sold under the brand name Sanctura in the US, and as Trosec in Canada. [Wikipedia]"1
"Trovafloxacin (sold as Trovan by Pfizer) is a broad spectrum antibiotic that inhibits the uncoiling of supercoiled DNA in various bacteria by blocking the activity of DNA gyrase and topoisomerase IV. It was withdrawn from the market due to the risk of hepatotoxicity. It had better gram-positive bacterial coverage and less gram-negative coverage than the previous fluoroquinolones. [Wikipedia]"1
"Troxacitabine (brand name Troxatyl) is a nucleoside analogue with anticancer activity. Its use is being studied in patients with refractory lymphoproliferative diseases."1
"Tumor associated glycoprotein (TAG) 72 (B72.3) monoclonal antibody conjugated with Indium 111 for radioimaging colon tumors. Satumomab Pendetide (trade name: OncoScint®) is no longer commercially available. "1
"Tumor necrosis factor (TNF-alpha) binding antibody (chimeric IgG1). It is composed of human constant and murine variable regions. Infliximab is produced by a recombinant cell line cultured by continuous perfusion"1
"Ty800 is a vaccine designed to offer rapid, oral, single-dose protection against <i>Salmonella typhi</i>, the cause of typhoid fever. The Ty800 vaccine was developed using genetic techniques to delete specific genes known to be essential to the virulence of <i>S. typhi</i>. It is being developed by AVANT Immunotherapeutics, Inc."1
"Tyloxapol is a non-ionic detergent often used as a surfactant. "1
"Tymazoline is a nasal preparation."1
"UC-781 is a thiocarboxanilide non-nucleoside reverse transcriptase inhibitor (NNRTI). It is a topical microbicide targeted against the AIDS virus."1
"UCB 44212 is indicated for the treatment of various types seizure disorders such as epilepsy, a neurological dysfunction in which excessive surges of electrical energy are emitted in the brain, and other disorders."1
"Udenafil is a new phosphodiesterase type 5 (PDE5) inhibitor used to treat erectile dysfunction (ED). It has been approved in South Korea and will be marketed under the brand name Zydena. It is not yet approved for use in the U.S., E.U., or Canada."1
"Ularitide is a synthetic form of urodilatin, a naturally occurring human natriuretic peptide that is involved in regulating blood pressure and the excretion of water and sodium from the kidneys. Urodilatin is produced in the kidney and excreted into the urine, and thus exists in low levels naturally in the systemic blood circulation. When injected into the blood, ularitide appears to cause diuresis (urine output) and natriuresis (sodium excretion), as well as vasodilation. Ularitide is currently in Phase 2 development as a potential treatment for patients with acute decompensated heart failure (ADHF)."1
"Unfractionated heparin (UH) is a heterogenous preparation of anionic, sulfated glycosaminoglycan polymers with weights ranging from 3000 to 30,000 Da. It is a naturally occurring anticoagulant released from mast cells. It binds reversibly to antithrombin III (ATIII) and greatly accelerates the rate at which ATIII inactivates coagulation enzymes thrombin (factor IIa) and factor Xa. UH is different from low molecular weight heparin (LMWH) in the following ways: the average molecular weight of LMWH is about 4.5 kDa whereas it is 15 kDa for UH; UH requires continuous infusions; activated partial prothrombin time (aPTT) monitoring is required when using UH; and UH has a higher risk of bleeding and higher risk of osteoporosis in long term use. Unfractionated heparin is more specific than LMWH for thrombin. Furthermore, the effects of UH can typically be reversed by using protamine sulfate."1
"Uric acid is the last product of purine metabolism in humans. The formation of uric acid is through the enzyme xanthine oxidase, which oxidizes oxypurines. Normally a small amount of uric acid is present in the body, but when there is an excess amount in the blood, called hyperuricemia, this can lead to gout and formation of kidney stones. As a therapeutic agent, it is known that uric acid is increased in response to oxidative stress, and as such, uric acid acts as an antioxidant. At present (August 2013), there is no approved formulation or indication for uric acid. In one country, Spain, uric acid is an investigational drug in a phase 3 trial studying its effects as an adjunct to alteplase in acute ischemic stroke. "1
"Uridine 5&#39;-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]"1
"Urofollitropin is a purified form of follicle-stimulating hormone (FSH) that is manufactured by extraction from human urine and then purified. It consists of two non-covalently linked, non-identical glycoproteins designated as the alpha- and beta- subunits. The alpha- and beta- subunits have 92 and 111 amino acids. The alpha subunit is glycosylated at Asn 51 and Asn 78 while the beta subunit is glycosylated at Asn 7 and Asn 24. Urofollitropin is important in the development of follicles produced by the ovaries. Given by subcutaneous injection, it is used in combination with human chorionic gonadotropin (hCG) to assist in ovulation and fertility. Urofollitropin may also be used to cause the ovary to produce several follicles, which can then be harvested for use in gamete intrafallopian transfer (GIFT) or in vitro fertilization (IVF)."1
"Ursodeoxycholic acid is an epimer of chenodeoxycholic acid (DB06777). It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic. [PubChem]"1
"Used in the treatment of asthma, cinalukast selectively antagonizes leukotriene D4 (LTD4) at the cysteinyl leukotriene receptor, CysLT1, in the human airway. Cinalukast inhibits the actions of LTD4 at the CysLT1 receptor, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus."1
"Used in the treatment of cancer, Marmiastat is an angiogenesis and metastasis inhibitor. As an angiogenesis inhibitor it limits the growth and production of blood vessels. As an antimetatstatic agent it prevents malignant cells from breaching the basement membranes."1
"Used to treat allergic conjunctivitis (itching eyes), olopatadine inhibits the release of histamine from mast cells. It is a relatively selective histamine H1 antagonist that inhibits the in vivo and in vitro type 1 immediate hypersensitivity reaction including inhibition of histamine induced effects on human conjunctival epithelial cells."1
"V1003 is an intranasal formulation of buprenorphine, an opiate analgesic, for the management of post-operative pain in hospital and home settings. Buprenorphine is a well-known analgesic and the intranasal formulation has the potential to provide a convenient alternative to other treatments, allowing patients to manage their post-operative pain both prior to discharge from hospital and at home during their recovery period."1
"VB2-011 is an antibody developed as an anti-cancer treatment. According to some preclinical studies, it has a potential to inhibit tumour growth in various cancers including lymphoma and melanoma. This drug includes the parent IgM (H11 IgM) and a recombinant IgG version (H11 IgG)."1
"VB4-845 is studied in the treatment of certain types of head and neck cancer. VB4-845 is made by linking a monoclonal antibody fragment to a toxic protein that may kill cancer cells. VB4-845 is a fusion protein containing humanized scFv specific for the epithelial cell adhesion molecule, Ep-CAM, a tumor cell-associated target highly expressed on carcinoma cells of epithelial origin and a truncated portion of Pseudomonas exotoxin A."1
"VEC-162 is a melatonin agonist under development for the treatment of sleep disorders (insomnia, circadian rhythm sleep disorders) and mood disorders (including depression). Vanda licensed VEC-162 from Bristol-Myers Squibb Company in 2004. Vanda has completed phase II for VEC-162 in insomnia and has initiated a phase III trial. "1
"VEGF-AS (Veglin) is an anti-angiogenesis non-chemotherapy drug (angiogenesis inhibitor) that was developed by VasGene Therapeutics, Inc. for the treatment of a variety of malignancies including mesothelioma. Veglin is one of several newly developed non-chemotherapy drugs being tested for possible utilization in the ongoing struggle to combat malignant mesothelioma."1
"VGV-1 is a potential salvage therapy for treatment of HIV infected people who have failed anti-retroviral therapy."1
"VIT-100 was developed by ItherX Pharmaceuticals of San Diego. In preclinical studies, companyl has shown that VIT-100 inhibits the growth of cells taken from multiple keloid biopsies as compared to the same keloidal cells treated with a control. It is believed that similar effects would be seen in cells isolated from hypertrophic scars."1
"VLTS-589 consists of plasmid encoding the angiomatrix protein Del-1 in conjunction with poloxamer 188 for the treatment of peripheral vascular disease."1
"VNP40101M is a novel alkylating agent that is being evaluated for the treatment of acute myelogenous leukemia (AML. It is undergoing phase III development for the treatment of acute myeloid leukemia (AML) and earlier clinical trials for a range of other cancers. "1
"VP025, a novel drug formulation based on phospholipid microparticles incorporating phosphatidylglycerol, can inhibit neuroinflammation. VP025 may inhibit immune system activation and protect motoneurons from injury. It also shows the ability to reduce inflammation across the blood-brain barrier and improve correlates of memory and learning function. It is being developed to target the chronic inflammation within the central nervous system that is associated with a number of neurological diseases, including Alzheimer’s disease, Parkinson’s disease, and amyotrophic lateral sclerosis (Lou Gehrig’s disease). It is considered to be a systemic anti-inflammatory and neuroprotective agent."1
"VPM4001 is an allogeneic vaccine for treatment of prostate carcinoma. It consists of irradiated human LNCaP cells that have been genetically modified to permanently secrete interferon-γ and interleukin-2 (LNCaP/IL-2/IFN-γ). Interferon-γ enhances presentation of tumour antigens, whereas interleukin-2 stimulates T cells."1
"VRX496 is the first and only lentiviral vector therapy approved by the FDA for clinical trials, according to VIRxSYS. The backbone of VRX496 consists of a genetically engineered version of HIV in which all the infectious components are removed and replaced with the therapeutic payload—a long antisense sequence that targets the HIV envelope protein and cripples the virus."1
"VSF-173 is an oral small molecule. It is an oral compound that has demonstrated effects on animal sleep/wake patterns and gene expression patterns suggestive of a stimulant effect. It is developed for the treatment of excessive sleepiness. Study shows that VSF-173 possesses a novel mechanism to address disorders of excessive sleepiness."1
"VTP-201227 has a novel mechanism of action and is being developed as a topical agent for the treatment of psoriasis with potential extensions into other dermatological indications. It is being developed by Vitae Pharmaceuticals."1
"VX-148 is a second-generation, orally administered inhibitor of inosine monophosphate dehydrogenase (IMPDH). The IMPDH enzyme plays a key role in regulating immune response and proliferation of specific cell types, including lymphocytes. VX-148 is a developed for the treatment of autoimmune diseases."1
"VX-702 is a small molecule investigational oral anti-cytokine therapy for treatment of inflammatory diseases, specifically rheumatoid arthritis (RA). It acts as a p38 MAP kinase inhibitor. In the future, VX-702 may be investigated for combination with methotrexate, a commonly used therapy for RA. "1
"VX-765 is the orally available prodrug of a potent and selective competitive inhibitor of ICE/caspase-1 (VRT-043198). VX-765 is currently under clinical development for the treatment of inflammatory and autoimmune conditions, as it blocks the hypersensitive response to an inflammatory stimulus."1
"Vaccine against Lyme disease that contains lipoprotein OspA, an outer surface protein of Borrelia burgdorferi sensu stricto ZS7, as expressed by Escherichia coli. Lipoprotein OspA is a single polypeptide chain of 257 amino acids with lipids covalently bonded to the N terminus. It is conjugated with alum (aluminum hydroxide) as an adjuvant."1
"Valaciclovir (INN) or valacyclovir (USAN) is an antiviral drug used in the management of herpes simplex and herpes zoster (shingles). It is a prodrug, being converted in vivo to aciclovir. It is marketed by GlaxoSmithKline under the trade name Valtrex or Zelitrex. [Wikipedia]"1
"Valdecoxib was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about possible increased risk of heart attack and stroke."1
"Valganciclovir hydrochloride (Valcyte, manufactured by Roche) is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases."1
"Valproic acid, supplied as the sodium salt valproate semisodium or divalproex sodium, is a fatty acid with anticonvulsant properties used in the treatment of epilepsy. The mechanisms of its therapeutic actions are not well understood. It may act by increasing gamma-aminobutyric acid levels in the brain or by altering the properties of voltage dependent sodium channels. Typically supplied in the sodium salt form (CAS number: 76584-70-8). Valproic Acid is also a histone deacetylase inhibitor and is under investigation for treatment of HIV and various cancers."1
"Valrubicin (N-trifluoroacetyladriamycin-14-valerate, Valstar&reg;) is a chemotherapy drug used to treat bladder cancer. Valrubicin is a semisynthetic analog of the anthracycline doxorubicin, and is administered by infusion directly into the bladder. [Wikipedia]"1
"Valsartan is an angiotensin-receptor blocker (ARB) that may be used to treat a variety of cardiac conditions including hypertension, diabetic nephropathy and heart failure. Valsartan lowers blood pressure by antagonizing the renin-angiotensin-aldosterone system (RAAS); it competes with angiotensin II for binding to the type-1 angiotensin II receptor (AT1) subtype and prevents the blood pressure increasing effects of angiotensin II. Unlike angiotensin-converting enzyme (ACE) inhibitors, ARBs do not have the adverse effect of dry cough. Valsartan may be used to treat hypertension, isolated systolic hypertension, left ventricular hypertrophy and diabetic nephropathy. It may also be used as an alternative agent for the treatment of heart failure, systolic dysfunction, myocardial infarction and coronary artery disease."1
"Vandetanib is an oral once-daily kinase inhibitor of tumour angiogenesis and tumour cell proliferation with the potential for use in a broad range of tumour types. On April 6 2011, vandetanib was approved by the FDA to treat nonresectable, locally advanced, or metastatic medullary thyroid cancer in adult patients. "1
"Vapitadine dihydrochloride is an antihistamine that Barrier Therapeutics is developing as a treatment for allergic reactions of the skin, such as those associated with hives and for the itch associated with atopic dermatitis. An advantage of vapitadine dihydrochloride over other antihistamines may be the absence of the sedation, even at high doses."1
"Vapreotide is a synthetic octapeptide somatostatin analog. It was being studied for the treatment of cancer."1
"Vardenafil (Levitra) is an oral therapy for the treatment of erectile dysfunction. It is a selective inhibitor of cyclic guanosine monophosphate (cGMP)-specific phosphodiesterase type 5 (PDE5). Penile erection is a hemodynamic process initiated by the relaxation of smooth muscle in the corpus cavernosum and its associated arterioles. During sexual stimulation, nitric oxide is released from nerve endings and endothelial cells in the corpus cavernosum. Nitric oxide activates the enzyme guanylate cyclase resulting in increased synthesis of cyclic guanosine monophosphate (cGMP) in the smooth muscle cells of the corpus cavernosum. The cGMP in turn triggers smooth muscle relaxation, allowing increased blood flow into the penis, resulting in erection. The tissue concentration of cGMP is regulated by both the rates of synthesis and degradation via phosphodiesterases (PDEs). The most abundant PDE in the human corpus cavernosum is the cGMPspecific phosphodiesterase type 5 (PDE5); therefore, the inhibition of PDE5 enhances erectile function by increasing the amount of cGMP."1
"Varenicline is a prescription medication used to treat smoking addiction. This medication is the first approved nicotinic receptor partial agonist. Specifically, varenicline is a partial agonist of the alpha4/beta2 subtype of the nicotinic acetylcholine receptor. In addition it acts on alpha3/beta4 and weakly on alpha3beta2 and alpha6-containing receptors. A full agonism was displayed on alpha7-receptors."1
"Vatalanib (PTK787/ZK-222584) is a new oral antiangiogenic molecule that inhibits all known vascular endothelial growth factor receptors. Vatalanib is under investigation for the treatment of solid tumors."1
"Velaglucerase alfa is a gene-activated human recombinant glucocerebrosidase used for the treatment of Type 1 Gaucher disease, caused by a deficiency of the lysosomal enzyme glucocerebrosidase. Additionally, Velaglucerase alfa has also been investigated for use in Type 3 Gaucher disease. "1
"Vemurafenib is a BRAF enzyme inhibitor developed by Plexxikon and Genentech for the treatment of late-stage melanoma. [Wikipedia] The cobas® 4800 BRAF B600 mutation test provided by Roche Molecular Systems is the diagnostic test to confirm eligibility for treatment. FDA approved on August 17, 2011 under the company Hoffmann La Roche. "1
"Venlafaxine (Effexor) is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class first introduced by Wyeth in 1993. It is prescribed for the treatment of clinical depression and anxiety disorders. Due to the pronounced side effects and suspicions that venlafaxine may significantly increase the risk of suicide it is not recommended as a first line treatment of depression. However, it is often effective for depression not responding to SSRIs. Venlafaxine was the sixth most widely-used antidepressant based on the amount of retail prescriptions in the US (17.1 million) in 2006. [Wikipedia]"1
"Verteporfin, otherwise known as benzoporphyrin derivative (trade name Visudyne®), is a medication used as a photosensitizer for photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with conditions such as the wet form of macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when stimulated by nonthermal red light with a wavelength of 693 nm in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels."1
"Vesta Therapeutics is a privately held company developing cell therapeutics for liver repair and regeneration. The Company's technology is centered on the isolation, expansion, and cryopreservation of liver cells (human hepatocytes) obtained from organ donor livers that are not suitable for whole organ transplantation. "1
"Vibriolysin is a proteolytic enzyme secreted by the marine microorganism Vibrio proteolyticus. It is a new agent for enzymatic debridement, shown to rapidly and thoroughly hydrolyze burn wound eschar within full-thickness wounds."1
"Victoza contains liraglutide, an analog of human GLP-1 and acts as a GLP-1 receptor agonist. The peptide precursor of liraglutide, produced by a process that includes expression of recombinant DNA in Saccharomyces cerevisiae, has been engineered to be 97% homologous to native human GLP-1 by substituting arginine for lysine at position 34. Liraglutide is made by attaching a C-16 fatty acid (palmitic acid) with a glutamic acid spacer on the remaining lysine residue at position 26 of the peptide precursor."1
"Vilazodone is a novel compound with combined high affinity and selectivity for the 5-hydroxytryptamine (5-HT) transporter and 5-HT(1A) receptors. It has been shown to be equally efficacious as other antidepressants with similar gastrointestinal side effects and possibly with reduced sexual side effects and weight gain. Vilazodone is an antidepressant agent that can used as an alternative for patients who cannot tolerate therapy with other antidepressant classes such as selective serotonin reuptake inhibitors or serotonin norepinephrine reuptake inhibitors. Treatment should be titrated towards the target dose, which is 40mg per day."1
"Vildagliptin, previously identified as LAF237, is a new oral anti-hyperglycemic agent (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. Vildagliptin inhibits the inactivation of GLP-1 and GIP by DPP-4, allowing GLP-1 and GIP to potentiate the secretion of insulin in the beta cells and suppress glucaon release by the alpha cells of the islets of Langerhans in the pancreas. It is currently in clinical trials in the U.S. and has been shown to reduce hyperglycemia in type 2 diabetes mellitus. While the drug is still not approved for use in the US, it was approved in Feb 2008 by European Medicines Agency for use within the EU and is listed on the Australian PBS with certain restrictions."1
"Vinblastine derivative with antineoplastic activity against cancer. Major side effects are myelosuppression and neurotoxicity. Vindesine is used extensively in chemotherapy protocols (antineoplastic combined chemotherapy protocols). [PubChem]"1
"Vincristine is an antitumor vinca alkaloid isolated from Vinca Rosea. It is marketed under several brand names, many of which have different formulations such as Marqibo (liposomal injection) and Vincasar. Vincristine is indicated for the treatment of acute leukaemia, malignant lymphoma, Hodgkin's disease, acute erythraemia, and acute panmyelosis. vincristine sulfate is often chosen as part of polychemotherapy because of lack of significant bone–marrow suppression (at recommended doses) and of unique clinical toxicity (neuropathy). "1
"Vinorelbine (Navelbine&reg;) is an anti-mitotic chemotherapy drug that is given as a treatment for some types of cancer, including breast cancer and non-small cell lung cancer. [Wikipedia]"1
"Vinylglycine is an irreversible inhibitor of aspartate aminotransferase."1
"Viomycin is a member of the tuberactinomycin family, a group of nonribosomal peptide antibiotics exhibiting anti-tuberculosis properties. The tuberactinomycin family is an essential component in the drug cocktail currently used to fight infections of Mycobacterium tuberculosis. Viomycin was the first member of the tuberactinomycins to be isolated and identified and was used to treat TB until it was replaced by the less toxic, but structurally related compound, capreomycin. The tuberactinomycins target bacterial ribosomes, binding RNA and disrupting bacterial protein biosynthesis. It is produced by the actinomycete Streptomyces puniceus, that binds to RNA and inhibits prokaryotic protein synthesis and certain forms of RNA splicing. [Wikipedia]"1
"Vismodegib inhibits the hedgehog signalling pathway and is indicated for treatment of adult basal cell carcinoma. FDA approved on Jan 30, 2012. "1
"Voacamine is an alkaloid isolated from the bark of the <i>Pescheria fuchsiae folia</i> tree. It is an antimalarial drug approved for use in several African countries. Voacamine is also under investigation for use in modulating multidrug-resistance in tumor cells. "1
"Voglibose (INN and USAN) is an alpha-glucosidase inhibitor used for lowering post-prandial blood glucose levels in people with diabetes mellitus. It is made in India by Ranbaxy Labs and sold under the trade name Volix. [Wikipedia]"1
"Voriconazole (Vfend®, Pfizer) is a triazole antifungal medication used to treat serious fungal infections. It is used to treat invasive fungal infections that are generally seen in patients who are immunocompromised. These include invasive candidiasis, invasive aspergillosis, and emerging fungal infections."1
"Vorinostat (rINN) or suberoylanilide hydroxamic acid (SAHA), is a drug currently under investigation for the treatment of cutaneous T cell lymphoma (CTCL), a type of skin cancer, to be used when the disease persists, gets worse, or comes back during or after treatment with other medicines. It is the first in a new class of agents known as histone deacetylase inhibitors. A recent study suggested that vorinostat also possesses some activity against recurrent glioblastoma multiforme, resulting in a median overall survival of 5.7 months (compared to 4 - 4.4 months in earlier studies). Further brain tumor trials are planned in which vorinostat will be combined with other drugs. [Wikipedia]"1
"WF10 is a chlorite-based, immunomodulating drug is developed by Nuvo Research Inc. Certain preclinical evidence and clinical pilot data suggest that WF10 may be effective in treating certain cancers. The Corporation believes the research to-date demonstrates that WF10 acts on macrophages (a type of white blood cell) by modulating the balance between inflammation and phagocytosis, a state in which the body digests foreign, potentially harmful substances. The Corporation has commenced a Phase II clinical trial in an effort to demonstrate the efficacy of WF10 in combination with Xeloda (capecitabine) in the treatment of pancreatic cancer. The trial is being conducted in Germany at the University of Heidelberg and the National Centre for Tumor Diseases."1
"WL-1002 is developed by Winston Laboratories which is a topical cream formulation of 075% zucapaicin (also known as civamide), for the treatment of pain due to osteoarthritis."1
"WX-G250 is a monoclonal chimeric (mouse/human) antibody directed against carbonic anhydrase IX, an antigen expressed in 95% of clear cell renal cell carcinomas (RCC). "1
"WX-UK1 is a 3-amidinophenylalanine-based non-cytotoxic small molecule that belongs to a new class of drugs. In animal models, WX-UK1 blocks tumor cell invasion, metastasis and primary tumor growth by inhibiting serine proteases and the urokinase Plasminogen Activator (uPA) system, which have been shown to play a key role in metastasis and primary tumor growth of breast, gastric, colon cancer, and various other solid tumors. Independent studies show that administration of Wx-UK1 resulted in a decrease of tumor cell invasion, suggesting its efficacy as a an adjuvant antimetastatic therapy of carcinomas. "1
"Warfarin is an anticoagulant drug normally used to prevent blood clot formation as well as migration. Although originally marketed as a pesticide (d-Con, Rodex, among others), Warfarin has since become the most frequently prescribed oral anticoagulant in North America. Warfarin has several properties that should be noted when used medicinally, including its ability to cross the placental barrier during pregnancy which can result in fetal bleeding, spontaneous abortion, preterm birth, stillbirth, and neonatal death. Additional adverse effects such as necrosis, purple toe syndrome, osteoporosis, valve and artery calcification, and drug interactions have also been documented with warfarin use. Warfarin does not actually affect blood viscosity, rather, it inhibits vitamin-k dependent synthesis of biologically active forms of various clotting factors in addition to several regulatory factors. "1
"Withdrawn from the Canadian market in July 1964 due to interactions with food products containing tyrosine."1
"Withdrawn from the Canadian, US, and UK markets in 1963 due to concerns involving neutropenia."1
"Withdrawn from the Canadian, US, and UK markets in 1963 due to interactions with food products containing tyrosine. "1
"Withdrawn from the Canadian, US, and UK markets in 1963 due to nephropathy."1
"Withdrawn from the Canadian, US, and UK markets in 1976 due to carcinogenicity."1
"Withdrawn from the Canadian, US, and UK markets in 1998 due to genotoxicity."1
"Withdrawn in the United Kingdom due to risk of psychiatric adverse drug reactions. This drug continues to be available in the U.S. Internationally, triazolam is a Schedule IV drug under the Convention on Psychotropic Substances."1
"XL019 is a selective inhibitor of the cytoplasmic tyrosine kinase JAK2. An IND for XL019 was filed by Exelixis in May 2007."1
"XL147 is an orally available small molecule that selectively inhibits the activity of phosphoinositide-3 kinase (PI3K)."1
"XL184 is an orally bioavailable, small molecule receptor tyrosine kinase (RTK) inhibitor with potential antineoplastic activity. XL184 strongly binds to and inhibits several tyrosine receptor kinases. Specifically, XL184 appears to have a strong affinity for the hepatocyte growth factor receptor (Met) and vascular endothelial growth factor receptor 2 (VEGFR2), which may result in inhibition of tumor growth and angiogenesis, and tumor regression. This agent has also been shown to inhibit mast/stem cell growth factor (KIT), FMS-like tyrosine kinase 3 (Flt3) and tyrosine-protein kinase receptor (Tie-2). "1
"XL228 is a novel anticancer compound designed to inhibit the insulin-like growth factor type-1 receptor (IGF1R), Src and Abl tyrosine kinases – targets that play crucial roles in cancer cell proliferation, survival and metastasis."1
"XL281 is a novel anticancer compound designed to potently inhibit the RAS/RAF/MEK/ERK signaling pathway. Mutational activation of RAS occurs in about 30 percent of all human tumors, including non-small cell lung, pancreatic, and colon cancer. XL281 is a specific inhibitor of RAF kinases, including the mutant form of B-RAF, which is activated in 60 percent of melanomas, 24-44 percent of thyroid cancers, and 9 percent of colon cancers. "1
"XL418 is a novel anticancer compound."1
"XL518 is an orally active small molecule, targeting mitogen-activated protein kinase kinase 1 (MAP2K1 or MEK1), with potential antineoplastic activity being developed by Exelixis."1
"XL647 is a potent inhibitor of multiple RTKs implicated in driving tumor cell proliferation and tumor vascularization (blood vessel formation). XL647 inhibits the EGF, HER2, and VEGF RTKs, each of which is a target of currently approved cancer therapies. In addition, XL647 inhibits EphB4, an RTK that is highly expressed in many human tumors and plays a role in promoting angiogenesis. In a broad array of preclinical tumor models including breast, lung, colon and prostate cancer, XL647 demonstrated potent inhibition of tumor growth and causes tumor regression. In cell culture models, XL647 retains significant potency against mutant EGFRs that are resistant to current EGFR inhibitors."1
"XL765 is an orally available small molecule that has been shown in preclinical studies to selectively inhibit the activity of phosphoinositide-3 kinase (PI3K) and mammalian target of rapamycin (mTOR). It is being developed by Exelixis, Inc."1
"XL784 is a potent inhibitor of the ADAM-10 metalloprotease enzyme, a target of significant interest because of its important role in blood vessel formation and cell proliferation. XL784 was specifically optimized to be MMP-1 sparing, thus potentially enhancing its safety profile and enabling higher dosing compared with other previously studied metalloprotease inhibitors. Results of single dose Phase I clinical trials of XL784 administered orally to 96 healthy volunteers have demonstrated that XL784 has attractive safety and pharmacokinetic profiles. It is being developed by Exelixis, Inc."1
"XL820 is a novel small molecule anticancer compound that potently inhibits receptor tyrosine kinases (RTKs) implicated in tumor proliferation and vascularization. XL820 inhibits the VEGF receptor, KIT and the PDGF receptor, which are clinically validated targets implicated in a variety of human cancers. XL820 exhibits dose-dependent growth inhibition in models of breast carcinoma, gliomas and leukemia."1
"XL844 is developed for the treatment of solid tumors. It is a potent inhibitor of the checkpoint kinases CHK1 and CHK2, which induce cell cycle arrest in response to a variety of DNA damaging agents. "1
"XL880 is an orally available small molecule compound designed to target multiple RTKs implicated in the development, progression and spread of cancer. It inhibits the activation of MET, RON, ERK and AKT, decreased proliferation and increased apoptosis. "1
"XL999 has the potential to provide benefit to patients with lung cancer and acute myelogenous leukemia. XL999 is a new chemical entity that inhibits a spectrum of receptor tyrosine kinases (RTKs) with growth promoting and angiogenic properties, including FGFR 1/3, PDGFRα/β, VEGFR2/KDR, KIT, and FLT3. XL999 also inhibits FLT4 and SRC. XL999 has the potential to prevent tumor growth — both directly by a novel effect on tumor cell proliferation and indirectly through inhibition of the host angiogenic response. XL999 induces a cell-cycle block by a mechanism distinct from those previously identified and exhibits broad antitumor activity in xenograft models. "1
"XMT-1001 is a polymer-based prodrug of camptothecin (CPT), a well-characterized topoisomerase I inhibitor with potent anti-tumor activity. It is a water-soluble macromolecular conjugate of camptothecin (CPT). In this novel CPT pro-drug, CPT is conjugated with a 70 kDa biodegradable hydrophilic polyacetal, poly (1-hydroxymethylene hydroxylmethylformal). XMT-1001 has demonstrated an improved therapeutic window as compared with CPT and irinotecan in human tumor xenografts models"1
"XOMA 052 is a potent anti-inflammatory monoclonal antibody targeting IL-1b and is being developed as a modulator of cytokine imbalance in IL-1 mediated disease states. It has a very high binding affinity of 300fM and blocks the activation of IL-1 receptors. XOMA 052 is also an IgG2 isotype, which reduces the possibility of antibody dependent cellular cytotoxicity. Blocking IL-1β with XOMA 052 offers a novel approach to the treatment and control of Type 2 diabetes. "1
"XP12B is being developed by Xanodyne Pharmaceuticals for the treatment of menorrhagia (heavy menstrual bleeding). It was granted Fast Track status for this indication by the FDA in November 2004."1
"XP13512 is a patented new chemical entity internally discovered at XenoPort. It is in clinical development for the potential treatment of restless legs syndrome, or RLS, and neuropathic pain. It is a Transported Prodrug of gabapentin, a drug that has been sold by Pfizer Inc as Neurontin since 1993 and is currently sold as a generic drug by a number of companies. XP13512 is being investigated by XenoPort, Inc."1
"XP19986 is in clinical development for the potential treatment of GERD, and is also a potential treatment for the symptoms of spasticity. XP19986 is a Transported Prodrug of the R-isomer of baclofen. Baclofen is a generic drug that is currently approved to treat spasticity and has been shown in investigator-led studies to be effective in the treatment of GERD. XP19986 is designed to overcome the deficiencies of baclofen by targeting high-capacity nutrient transporter mechanisms expressed throughout the length of the entire GI tract, including the colon. XP19986 is well absorbed and rapidly converted to the R-isomer of baclofen."1
"XTL-6865 is a combination of two fully human monoclonal antibodies (Ab68 and Ab65) against the hepatitis C virus E2 envelope protein. It is being developed to prevent HCV re-infection following a liver transplant and for the treatment of chronic HCV disease."1
"XTL001 is an investigational monoclonal antibody (MAb) product developed by XTL Biopharmaceuticals to evaluate the safety profile and antiviral activity of the compound in patients chronically infected with hepatitis B virus (HBV)."1
"Xanthophylls are yellow pigments from the carotenoid group that are widespread in nature. They are present in egg yolk, algae, and petals of yellow flowers, among other sources. The xanthophylls include lutein, zeaxanthin, neoxanthin, violaxanthin, and α- and β-cryptoxanthin, of which lutein is the primary ingested one."1
"Xen2174 is a synthetic drug modeled on a peptide from the venom of a cone shell found on Australia's Great Barrier Reef. Xen2174 represents a new class of molecules, called the chi conopeptides that selectively inhibit the Norepinephrine Transporter (NET). NET is the primary mechanism regulating the biological effects of norepinephrine (NE) on the body. In episodes of pain, inhibition of NET by Xen2174 elevates the levels of NE leading to the activation of inhibitory pathways preventing pain signals from reaching the brain. "1
"Ximelagatran (Exanta® or Exarta®, H 376/95) is an anticoagulant that has been investigated extensively as a replacement for warfarin that would overcome the problematic dietary, drug interaction, and monitoring issues associated with warfarin therapy. In 2006, its manufacturer AstraZeneca announced that it would not attempt to market ximelagatran after reports of hepatotoxicity (liver damage) during trials, and to discontinue its distribution in countries where the drug had been approved."1
"YKP10A is a novel, new antidepressant that may affect dopamine neurotransmission. It provides antidepressant activity in patients with major depression."1
"YSIL6 is a small-molecule drug in development for the treatment of inflammatory diseases, including rheumatoid arthritis and psoriasis. The molecule works by inhibiting TNF-alpha and IL-6 production in T-cells and macrophages, and by inhibiting T-cell proliferation and migration."1
"ZEN-012 is a novel small molecule and the first anti-cancer drug in development involving two mechanisms of action: tubulin and topoisomerase II inhibition. ZEN-012 also expresses additional modes of action such as pro-apoptotic and anti-angiogenic properties. It is developed for the treatment of solid tumors."1
"ZK-Epothilone is a so-called fully synthetic epothilone and is the first such compound to be in clinical development to combat several forms of cancer. Epothilones are 16-member ring macrolides with antimicrotubule activity that share a similar mechanism of action to the taxanes but have demonstrated potent antiproliferative activity in several different multidrug-resistant and paclitaxel-resistant tumor cell lines in vitro and in vivo."1
"ZYC300 is a plasmid DNA of CYP1B1 encapsulated in biodegradable poly-DL-lactide-coglycolide microparticles. It is designed as a vaccine, intended to increase immune system sensitivity to CYP1B1, an enzyme highly prevalent in tumor cells."1
"Zafirlukast is an oral leukotriene receptor antagonist (LTRA) for the maintenance treatment of asthma, often used in conjunction with an inhaled steroid and/or long-acting bronchodilator. It is available as a tablet and is usually dosed twice daily. Another leukotriene receptor antagonist is montelukast (Singulair), which is usually taken just once daily. Zafirlukast blocks the action of the cysteinyl leukotrienes on the CysLT1 receptors, thus reducing constriction of the airways, build-up of mucus in the lungs and inflammation of the breathing passages. "1
"Zaleplon is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. Zaleplon interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. Zaleplon is a schedule IV drug in the United States."1
"Zanapezil (TAK-147) is a selective acetylcholine (ACh) esterase inhibitor under investigation as a drug for Alzheimer's disease (AD) treatment."1
"Zimelidine has been banned worldwide due to serious, sometimes fatal, cases of central and/or peripheral neuropathy known as Guillain-Barré syndrome and due to a peculiar hypersensitivity reaction involving many organs including skin exanthema, flu-like symptoms, arthralgias, and sometimes eosinophilia. Additionally, zimelidine was charged to cause an increase in suicidal ideation and/or attempts among depressive patients. After its ban, it was succeeded by fluvoxamine and fluoxetine (derived from the antihistamine diphenhydramine) in that order, and the other SSRIs."1
"Ziprasidone (marketed as Geodon, Zeldox) was the fifth atypical antipsychotic to gain FDA approval (February 2001). Ziprasidone is Food and Drug Administration (FDA) approved for the treatment of schizophrenia, and the intramuscular injection form of ziprasidone is approved for acute agitation in schizophrenic patients. Ziprasidone has also received approval for acute treatment of mania associated with bipolar disorder. [Wikipedia]"1
"Zoledronate (zoledronic acid, marketed by Novartis under the trade names Zometa and Reclast) is a bisphosphonate. Zometa is used to prevent skeletal fractures in patients with cancers such as multiple myeloma and prostate cancer. It can also be used to treat hypercalcemia of malignancy and can be helpful for treating pain from bone metastases. An annual dose of Zoledronate may also prevent recurring fractures in patients with a previous hip fracture. Zoledronate is a single 5 mg infusion for the treatment of Paget's disease of bone. In 2007, the FDA also approved Reclast for the treatment of postmenopausal osteoporosis."1
"Zolmitriptan is a synthetic tryptamine derivative and appears as a white powder that is readily soluble in water. [Wikipedia]"1
"Zolpidem is a prescription short-acting nonbenzodiazepine hypnotic that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to benzodiazepine receptors which are located on the gamma-aminobutyric acid receptors. Zolpidem is used for the short-term treatment of insomnia. It works quickly (usually within 15 minutes) and has a short half-life (2-3 hours). It is classified as an imidazopyridine. As an anticonvulsant and muscle relaxant, the beneficial effects start to emerge at 10 and 20 times the dose required for sedation, respectively. For that reason, it has never been approved for either muscle relaxation or seizure prevention. Recently, zolpidem has been cited in various medical reports mainly in the United Kingdom as waking persistent vegetative state (PVS) patients, and dramatically improving the conditions of people with brain injuries. [Wikipedia]"1
"Zomepirac, formerly marketed as Zomax tablets, was associated with fatal and near-fatal anaphylactoid reactions. The manufacturer voluntarily removed Zomax tablets from the Canadian, US, and UK markets in March 1983."1
"Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures. Zonisamide may be a carbonic anhydrase inhibitor although this is not one of the primary mechanisms of action. Zonisamide may act by blocking repetitive firing of voltage-gated sodium channels leading to a reduction of T-type calcium channel currents, or by binding allosterically to GABA receptors. This latter action may inhibit the uptake of the inhibitory neurotransmitter GABA while enhancing the uptake of the excitatory neurotransmitter glutamate."1
"Zopiclone is a novel hypnotic agent used in the treatment of insomnia. Its mechanism of action is based on modulating benzodiazepine receptors. In addition to zopiclone's benzodiazepine pharmacological properties it also has some barbiturate like properties."1
"Zuclopenthixol acetate is a thioxanthene neuroleptic drug used for the management of acute psychoses. It is not approved for use in the United States. "1
"Zuclopenthixol decanoate is an antipsychotic thioxanthene drug indicated for the longer term maintenance therapy of schizophrenic episodes. "1
"beta-Naphthoflavone, also known as 5,6-benzoflavone, is a potent agonist of the aryl hydrocarbon receptor and as such is an inducer of such detoxification enzymes as cytochromes P450 (CYPs) and uridine 5'-diphospho-glucuronosyltransferases (UGTs). β-Naphthoflavone is a putative chemopreventive agent."1
"eiRNA (expressed interfering RNA) is an approach to RNAi therapeutics, whereby a plasmid DNA coding for desired dsRNA is delivered to diseased cells enabling the cells to carry out dsRNA production internally thereby invoking the RNAi response against a targeted disease causing gene."1
"iCo-007 (formerly known as ISIS 13650) is a second generation antisense compound being developed by iCo for the treatment of various eye diseases caused by the formation of new blood vessels (angiogenesis) such as age-related macular degeneration (AMD) and diabetic retinopathy(DR)."1
"keyhole limpet hemocyanin is an immune modulators, given as a vaccine to help the body respond to cancer. A natural protein isolated from the marine mollusc keyhole limpet. Keyhole limpet hemocyanin is an immunogenic carrier protein that, in vivo, increases antigenic immune responses to haptens and other weak antigens such as idiotype proteins."1
"rEV131 is in development for allergic rhinitis, asthma and several inflammatory eye diseases. It is a topically delivered small protein that acts as an anti-inflammatory agent."1
"rGLP-1 is a continuous infusion of glucagon-like peptide 1, or GLP-1, targeted for the treatment of congestive heart failure (CHF) in patients ineligible for transplant. GLP-1 is a naturally occurring hormone produced in the intestines in response to food intake."1
"rhGAD65 (recombinant human glutamic acid decarboxylase) is a vaccine being developed to treat insulin dependent type 1 diabetes."1
"rhIGFBP-3 (recombinant human insulin-like growth factor binding protein-3) is Insmed’s proprietary anti-cancer compound that has demonstrated significant decreases in cancerous growth in several models of human. It is developed by Insmed and is currently under phase I of the clinical trail."1
"rhMBL is a protein therapeutic being developed by Enzon for the prevention and treatment of severe infections in individuals with low levels of Mannose-Binding Lectin (MBL). Over 10 percent of the general population is estimated to be MBL-deficient. Natural MBL has an oligomeric structure (400-700 kDa), built of subunits that contain three identical peptide chains of 32 kDa each. Although MBL can form several oligomeric forms, there are indications that dimers and trimers are not biologically active and at least a tetramer form is needed for activation of complement."1
"trans NV-04 is a cardiovascular drug which shows a significant reduction in blood pressure and arterial stiffness."1