Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08094"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the salicylic acid and derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Salicylic Acid and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Acetophenones Pyrimidinecarboxylic Acids and Derivatives Benzoyl Derivatives Anisoles Fluorobenzenes Aminopiperidines Alkyl Aryl Ethers Aminopyrimidines and Derivatives Aryl Fluorides Primary Aromatic Amines Sulfonyls Sulfonamides Ketones Secondary Amines Enolates Polyamines Organofluorides phenol ether benzoyl anisole alkyl aryl ether aminopyrimidine fluorobenzene 4-aminopiperidine primary aromatic amine aryl halide piperidine aryl fluoride pyrimidine sulfonic acid derivative sulfonamide sulfonyl ketone polyamine enolate ether secondary amine amine organohalogen primary amine carbonyl group organofluoride organonitrogen compound logP 1.57 ALOGPS logS -3.4 ALOGPS Water Solubility 1.72e-01 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name 5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon Molecular Weight 441.452 ChemAxon Monoisotopic Weight 441.128231285 ChemAxon SMILES COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1 ChemAxon Molecular Formula C18H21F2N5O4S ChemAxon InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) ChemAxon InChIKey InChIKey=JRNJNYBQQYBCLE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 127.51 ChemAxon Refractivity 108.67 ChemAxon Polarizability 42.03 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.54 ChemAxon pKa (strongest basic) 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 6918852 PubChem Substance 99444565 ChemSpider 5294043 PDB LIA 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 "
rdfs:label	"(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE"

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

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