Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07583"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
rdfs:label	"(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE"
drugbank:description	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Benzenesulfonamides Benzylethers Chlorobenzenes Pyridines and Derivatives Aryl Chlorides Sulfonyls Pyrrolidines Sulfonamides Dialkyl Ethers Dialkylamines Polyamines Organochlorides chlorobenzene aryl chloride aryl halide pyridine benzene pyrrolidine sulfonic acid derivative sulfonamide sulfonyl secondary aliphatic amine polyamine secondary amine dialkyl ether ether organochloride organohalogen amine organonitrogen compound logP 2.07 ALOGPS logS -5 ALOGPS Water Solubility 4.41e-03 g/l ALOGPS logP 2.2 ChemAxon IUPAC Name N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide ChemAxon Traditional IUPAC Name N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide ChemAxon Molecular Weight 431.936 ChemAxon Monoisotopic Weight 431.107039982 ChemAxon SMILES [H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C21H22ClN3O3S ChemAxon InChI InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1 ChemAxon InChIKey InChIKey=RLNNFNGBXLTQOB-RBUKOAKNSA-N ChemAxon Polar Surface Area (PSA) 80.32 ChemAxon Refractivity 112.83 ChemAxon Polarizability 44.63 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.1 ChemAxon pKa (strongest basic) 9.17 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 5327110 PubChem Substance 99444054 ChemSpider 4484361 PDB CQP 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 "

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