Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08649"

Predicate	Value (sorted: default)
rdfs:label	"(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Substituted Pyrroles Benzene and Substituted Derivatives Hemiaminals Polyamines Monoalkylamines indole benzene substituted pyrrole pyrrole hemiaminal polyamine amine primary amine primary aliphatic amine organonitrogen compound logP 0.72 ALOGPS logS -1.5 ALOGPS Water Solubility 5.89e+00 g/l ALOGPS logP 0.89 ChemAxon IUPAC Name (1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol ChemAxon Traditional IUPAC Name (1S)-1-amino-2-(1H-indol-3-yl)ethanol ChemAxon Molecular Weight 176.2151 ChemAxon Monoisotopic Weight 176.094963016 ChemAxon SMILES [H][C@](N)(O)CC1=CNC2=CC=CC=C12 ChemAxon Molecular Formula C10H12N2O ChemAxon InChI InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1 ChemAxon InChIKey InChIKey=WNWJSYYPDDQIQV-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 62.04 ChemAxon Refractivity 51.51 ChemAxon Polarizability 18.93 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.15 ChemAxon pKa (strongest basic) 8.92 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 20846113 PubChem Substance 99445120 ChemSpider 20163058 PDB TSC BE0004362 Aralkylamine dehydrogenase light chain Alcaligenes faecalis # 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 Aralkylamine dehydrogenase light chain Involved in aralkylamine dehydrogenase activity Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tryptophylquinone cofactor aauA Periplasm None 7.35 19651.9 Alcaligenes faecalis GeneCards aauA GenBank Gene Database AF302652 UniProtKB P84887 UniProt Accession AAUA_ALCFA AADH Aromatic amine dehydrogenase >Aralkylamine dehydrogenase light chain MRWLDKFGESLSRSVAHKTSRRSVLRSVGKLMVGSAFVLPVLPVARAAGGGGSSSGADHI SLNPDLANEDEVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGK DYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFHCTTSVLVGLA KN PF02975 Me-amine-dh_L BE0004363 Aralkylamine dehydrogenase heavy chain Alcaligenes faecalis # 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 Aralkylamine dehydrogenase heavy chain Involved in amine dehydrogenase activity Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tryptophylquinone cofactor aauB Periplasm None 7.36 42924.6 Alcaligenes faecalis GeneCards aauB GenBank Gene Database AF302652 UniProtKB P84888 UniProt Accession AAUB_ALCFA AADH Aromatic amine dehydrogenase >Aralkylamine dehydrogenase heavy chain MKSKFKLTTAAAMLGLMVLAGGAQAQDKPREVLTGGHSVSAPQENRIYVMDSVFMHLTES RVHVYDYTNGKFLGMVPTAFNGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKL TFEKEISLPPKRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAA GCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDDPIFIAPALDK DKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNWVPGGYNLVGLHRASGRMYVF MHPDGKEGTHKFPAAEIWVMDTKTKQRVARIPGRDALSMTIDQQRNLMLTLDGGNVNVYD ISQPEPKLLRTIEGAAEASLQVQFHPVGGV PF06433 Me-amine-dh_H component cell component periplasmic space function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH2 group of donors function amine dehydrogenase activity function catalytic activity process metabolism process nitrogen compound metabolism process amine metabolism process methylamine metabolism process physiological process "

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

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