Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08448"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
rdfs:label	"(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol"
drugbank:description	" experimental This compound belongs to the benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom). Benzazepines Organic Compounds Heterocyclic Compounds Benzazepines Pteridines and Derivatives Aminopyrimidines and Derivatives Phenols and Derivatives Azepines Primary Aromatic Amines Pyrazines Tertiary Amines Enols Polyamines aminopyrimidine azepine phenol derivative pyrimidine primary aromatic amine benzene pyrazine tertiary amine enol polyamine amine primary amine organonitrogen compound logP 2.44 ALOGPS logS -3.3 ALOGPS Water Solubility 1.88e-01 g/l ALOGPS logP 2.33 ChemAxon IUPAC Name (1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol ChemAxon Traditional IUPAC Name (1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol ChemAxon Molecular Weight 385.4219 ChemAxon Monoisotopic Weight 385.165108265 ChemAxon SMILES [H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1 ChemAxon Molecular Formula C21H19N7O ChemAxon InChI InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1 ChemAxon InChIKey InChIKey=PCBWLKUEKANDCL-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 127.07 ChemAxon Refractivity 117.42 ChemAxon Polarizability 39.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.16 ChemAxon pKa (strongest basic) 3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937152 PubChem Substance 99444919 PDB Q22 BE0000330 Dihydrofolate reductase 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 Dihydrofolate reductase Coenzyme transport and metabolism DHFR 5q11.2-q13.2 None 7.6 21322.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2861 GenAtlas DHFR GeneCards DHFR GenBank Gene Database J00140 GenBank Protein Database 182724 UniProtKB P00374 UniProt Accession DYR_HUMAN EC 1.5.1.3 >Dihydrofolate reductase VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFE VYEKND >564 bp ATGGTTGGTTCGCTAAACTGCATCGTCGCTGTGTCCCAGAACATGGGCATCGGCAAGAAC GGGGACCTGCCCTGGCCACCGCTCAGGAATGAATTCAGATATTTCCAGAGAATGACCACA ACCTCTTCAGTAGAAGGTAAACAGAATCTGGTGATTATGGGTAAGAAGACCTGGTTCTCC ATTCCTGAGAAGAATCGACCTTTAAAGGGTAGAATTAATTTAGTTCTCAGCAGAGAACTC AAGGAACCTCCACAAGGAGCTCATTTTCTTTCCAGAAGTCTAGATGATGCCTTAAAACTT ACTGAACAACCAGAATTAGCAAATAAAGTAGACATGGTCTGGATAGTTGGTGGCAGTTCT GTTTATAAGGAAGCCATGAATCACCCAGGCCATCTTAAACTATTTGTGACAAGGATCATG CAAGACTTTGAAAGTGACACGTTTTTTCCAGAAATTGATTTGGAGAAATATAAACTTCTG CCAGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGAGAAAGGCATTAAGTACAAATTT GAAGTATATGAGAAGAATGATTAA PF00186 DHFR_1 function dihydrofolate reductase activity function cofactor binding function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function oxidoreductase activity process glycine biosynthesis process serine family amino acid metabolism process physiological process process glycine metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process nucleotide metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process nucleotide biosynthesis "

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