Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06888"

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PredicateValue (sorted: default)
rdfs:label
"(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE"
rdf:type
ns1:description
" experimental This compound belongs to the quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Quinoxalines Organic Compounds Heterocyclic Compounds Naphthyridines Quinoxalines Indazoles Alkyl Aryl Ethers Pyrazines Pyrazolones Benzene and Substituted Derivatives Pyrazoles Pyrrolidines Tertiary Amines Polyamines alkyl aryl ether benzene pyrazolinone pyrazine pyrrolidine pyrazole azole tertiary amine ether polyamine amine organonitrogen compound logP 1.86 ALOGPS logS -3.1 ALOGPS Water Solubility 3.35e-01 g/l ALOGPS logP 2.14 ChemAxon IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione ChemAxon Traditional IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione ChemAxon Molecular Weight 403.4338 ChemAxon Monoisotopic Weight 403.164439563 ChemAxon SMILES [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 ChemAxon Molecular Formula C22H21N5O3 ChemAxon InChI InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 ChemAxon InChIKey InChIKey=KBLPHMRCKHFBJB-OLZOCXBDSA-N ChemAxon Polar Surface Area (PSA) 86.27 ChemAxon Refractivity 116.32 ChemAxon Polarizability 42.01 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.26 ChemAxon pKa (strongest basic) 7.01 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16046126 PubChem Substance 99443359 ChemSpider 13174538 PDB 1CD 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 "

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