Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08022"

PredicateValue (sorted: none)
rdf:type
drugbank:description
" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Benzene and Substituted Derivatives Pyrimidines and Pyrimidine Derivatives Pyridines and Derivatives Thiazoles Polyamines Nitriles Secondary Amines benzene pyridine pyrimidine azole thiazole nitrile polyamine secondary amine carbonitrile amine organonitrogen compound logP 3.5 ALOGPS logS -4.5 ALOGPS Water Solubility 1.34e-02 g/l ALOGPS logP 3.27 ChemAxon IUPAC Name (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile ChemAxon Traditional IUPAC Name (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile ChemAxon Molecular Weight 372.446 ChemAxon Monoisotopic Weight 372.115715232 ChemAxon SMILES [H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1 ChemAxon Molecular Formula C20H16N6S ChemAxon InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1 ChemAxon InChIKey InChIKey=RCYPVQCPYKNSTG-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 87.38 ChemAxon Refractivity 105.21 ChemAxon Polarizability 39.1 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.14 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 MDDR-Like Rule true ChemAxon PubChem Compound 46937117 PubChem Substance 99444493 PDB JN5 BE0001277 Serine/threonine-protein kinase pim-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 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 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 "
rdfs:label
"(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile"

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

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