Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02968"

Predicate	Value (sorted: default)
rdfs:label	"Penicillin G Acyl-Serine"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters Tricarboxylic Acids and Derivatives Benzene and Substituted Derivatives Thiazolidines Secondary Carboxylic Acid Amides Carboxylic Acid Esters Hemiaminals Enolates Thioethers Dialkylamines Carboxylic Acids Aminals Ethers Polyamines Carboxylic Acid Salts Monoalkylamines tricarboxylic acid derivative benzene thiazolidine hemiaminal carboxylic acid ester carboxamide group secondary carboxylic acid amide aminal polyamine enolate thioether secondary amine carboxylic acid salt carboxylic acid secondary aliphatic amine ether primary amine primary aliphatic amine amine organonitrogen compound logP 0.78 ALOGPS logS -2.8 ALOGPS Water Solubility 7.03e-01 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name (2S,4S)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-(2-phenylacetamido)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate ChemAxon Traditional IUPAC Name penicillin G acyl-serine ChemAxon Molecular Weight 437.467 ChemAxon Monoisotopic Weight 437.125670795 ChemAxon SMILES CC1(C)S[C@H](N[C@H]1C([O-])=O)[C@@H](NC(=O)CC1=CC=CC=C1)C(=O)OC[C@@H](N)C([O-])=O ChemAxon Molecular Formula C19H23N3O7S ChemAxon InChI InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14+,15+/m1/s1 ChemAxon InChIKey InChIKey=USNINKBPBVKHHZ-RZFFKMDDSA-L ChemAxon Polar Surface Area (PSA) 173.71 ChemAxon Refractivity 127.83 ChemAxon Polarizability 42.4 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.34 ChemAxon pKa (strongest basic) 8.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936541 PubChem Substance 46509100 PDB PG1 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 binding function drug binding function penicillin binding 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) process physiological process process cellular physiological process process cell organization and biogenesis BE0001904 Beta-lactam-inducible penicillin-binding protein 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 Beta-lactam-inducible penicillin-binding protein Cell wall/membrane/envelope biogenesis pbp None 9.59 76464.0 Staphylococcus aureus GenBank Gene Database Y00688 GenBank Protein Database 46629 UniProtKB P07944 UniProt Accession PBP_STAAU >Beta-lactam-inducible penicillin-binding protein MKKIKIVPLILIVVVVGFGIYFYASKDKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEV EMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKED GMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTHMRLGIVPKNVSK KDYKAIAKELSISEDYINNKWIKIGYKMIPSFHFKTVKKMDEYLSDFAKKFHLTTNETES RNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVT IVRVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELL ALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKT LDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKK FEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILINPVQILSIYSAL ENNGNINAPHLLKDTKNKVWKKNIISKENINLLNDGMQQVVNKTHKEDIYRSYANLIGKS GTAELKMKQGETGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYE NGNKKYDIDE >2013 bp ATGAAAAAGATAAAAATTGTTCCACTTATTTTAATAGTTGTAGTTGTCGGGTTTGGTATA TATTTTTATGCTTCAAAAGATAAAGAAATTAATAATACTATTGATGCAATTGAAGATAAA AATTTCAAACAAGTTTATAAAGATAGCAGTTATATTTCTAAAAGCGATAATGGTGAAGTA GAAATGACTGAACGTCCGATAAAAATATATAATAGTTTAGGCGTTAAAGATATAAACATT CAGGATCGTAAAATAAAAAAAGTATCTAAAAATAAAAAACGAGTAGATGCTCAATATAAA ATTAAAACAAACTACGGTAACATTGATCGCAACGTTCAATTTAATTTTGTTAAAGAAGAT GGTATGTGGAAGTTAGATTGGGATCATAGCGTCATTATTCCAGGAATGCAGAAAGACCAA AGCATACATATTGAAAATTTAAAATCAGAACGTGGTAAAATTTTAGACCGAAACAATGTG GAATTGGCCAATACAGGAACACATATGAGATTAGGCATCGTTCCAAAGAATGTATCTAAA AAAGATTATAAAGCAATCGCTAAAGAACTAAGTATTTCTGAAGACTATATCAACAACAAA TGGATCAAAATTGGGTACAAGATGATACCTTCGTTCCACTTTAAAACCGTTAAAAAAATG GATGAATATTTAAGTGATTTCGCAAAAAAATTTCATCTTACAACTAATGAAACAGAAAGT CGTAACTATCCTCTAGGAAAAGCGACTTCACATCTATTAGGTTATGTTGGTCCCATTAAC TCTGAAGAATTAAAACAAAAAGAATATAAAGGCTATAAAGATGATGCAGTTATTGGTAAA AAGGGACTCGAAAAACTTTACGATAAAAAGCTCCAACATGAAGATGGCTATCGTGTCACA ATCGTTAGAGTCGACGATAATAGCAATACAATCGCACATACATTAATAGAGAAAAAGAAA AAAGATGGCAAAGATATTCAACTAACTATTGATGCTAAAGTTCAAAAGAGTATTTATAAC AACATGAAAAATGATTATGGCTCAGGTACTGCTATCCACCCTCAAACAGGTGAATTATTA GCACTTGTAAGCACACCTTCATATGACGTCTATCCATTTATGTATGGCATGAGTAACGAA GAATATAATAAATTAACCGAAGATAAAAAAGAACCTCTGCTCAACAAGTTCCAGATTACA ACTTCACCAGGTTCAACTCAAAAAATATTAACAGCAATGATTGGGTTAAATAACAAAACA TTAGACGATAAAACAAGTTATAAAATCGATGGTAAAGGTTGGCAAAAAGATAAATCTTGG GGTGGTTACAACGTTACAAGATATGAAGTGGTAAATGGTAATATCGACTTAAAACAAGCA ATAGAATCATCAGATAACATTTTCTTTGCTAGAGTAGCACTCGAATTAGGCAGTAAGAAA TTTGAAAAAGGCATGAAAAAACTAGGTGTTGGTGAAGATATACCAAGTGATTATCCATTT TATAATGCTCAAATTTCAAACAAAAATTTAGATAATGAAATATTATTAGCTGATTCAGGT TACGGACAAGGTGAAATACTGATTAACCCAGTACAGATCCTTTCAATCTATAGCGCATTA GAAAATAATGGCAATATTAACGCACCTCACTTATTAAAAGACACGAAAAACAAAGTTTGG AAGAAAAATATTATTTCCAAAGAAAATATCAATCTATTAAATGATGGTATGCAACAAGTC GTAAATAAAACACATAAAGAAGATATTTATAGATCTTATGCAAACTTAATTGGCAAATCC GGTACTGCAGAACTCAAAATGAAACAAGGAGAAACTGGCAGACAAATTGGGTGGTTTATA TCATATGATAAAGATAATCCAAACATGATGATGGCTATTAATGTTAAAGATGTACAAGAT AAAGGAATGGCTAGCTACAATGCCAAAATCTCAGGTAAAGTGTATGATGAGCTATATGAG AACGGTAATAAAAAATACGATATAGATGAATAA PF03717 PBP_dimer PF00905 Transpeptidase PF05223 MecA_N function penicillin binding function binding function drug binding process response to chemical stimulus process response to drug process physiological process process response to antibiotic 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) process response to stimulus process response to abiotic stimulus "
owl:sameAs	drug:EXPT02561

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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