Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01871"

Predicate	Value (sorted: none)
rdf:type	ns1:drugs
rdfs:label	"[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester"
owl:sameAs	?:EXPT02989
ns1:description	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Benzyloxycarbonyls Amphetamines and Derivatives Benzylethers Secondary Carboxylic Acid Amides Ketones Carbamic Acids and Derivatives Enolates Carboxylic Acids Ethers Polyamines Primary Alcohols Aldehydes phenylpropylamine amphetamine or derivative benzyloxycarbonyl benzylether benzene carboxamide group carbamic acid derivative secondary carboxylic acid amide ketone polyamine primary alcohol enolate ether carboxylic acid carbonyl group amine alcohol organonitrogen compound aldehyde logP 2.72 ALOGPS logS -5.5 ALOGPS Water Solubility 1.55e-03 g/l ALOGPS logP 3.87 ChemAxon IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Traditional IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Molecular Weight 460.5216 ChemAxon Monoisotopic Weight 460.199822016 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO ChemAxon Molecular Formula C27H28N2O5 ChemAxon InChI InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 ChemAxon InChIKey InChIKey=OACUXIVGLLCILS-ZEQRLZLVSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 127.97 ChemAxon Polarizability 48.92 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.54 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5289424 PubChem Substance 46507866 ChemSpider 4451401 PDB T10 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism BE0001504 Cathepsin F 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 Cathepsin F Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSF 11q13 Lysosome None 8.33 53366.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2531 GenAtlas CTSF GeneCards CTSF GenBank Gene Database AJ007331 GenBank Protein Database 4826528 UniProtKB Q9UBX1 UniProt Accession CATF_HUMAN Cathepsin F precursor CATSF EC 3.4.22.41 >Cathepsin F precursor MAPWLQLLSLLGLLPGAVAAPAQPRAASFQAWGPPSPELLAPTRFALEMFNRGRAAGTRA VLGLVRGRVRRAGQGSLYSLEATLEEPPCNDPMVCRLPVSKKTLLCSFQVLDELGRHVLL RKDCGPVDTKVPGAGEPKSAFTQGSAMISSLSQNHPDNRNETFSSVISLLNEDPLSQDLP VKMASIFKNFVITYNRTYESKEEARWRLSVFVNNMVRAQKIQALDRGTAQYGVTKFSDLT EEEFRTIYLNTLLRKEPGNKMKQAKSVGDLAPPEWDWRSKGAVTKVKDQGMCGSCWAFSV TGNVEGQWFLNQGTLLSLSEQELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQ GHMQSCNFSAEKAKVYINDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL RPLCSPWLIDHAVLLVGYGNRSDVPFWAIKNSWGTDWGEKGYYYLHRGSGACGVNTMASS AVVD >1455 bp ATGGCGCCCTGGCTGCAGCTCCTGTCGCTGCTGGGGCTGCTCCCGGGCGCAGTGGCCGCC CCCGCCCAGCCCCGAGCCGCCAGCTTTCAGGCCTGGGGGCCGCCGTCCCCGGAGCTGCTG GCGCCCACCCGCTTCGCGCTGGAGATGTTCAACCGCGGCCGGGCTGCGGGGACGCGGGCC GTGCTGGGCCTTGTGCGCGGCCGCGTCCGCCGGGCGGGTCAGGGGTCGCTGTACTCCCTG GAGGCCACCCTGGAGGAGCCACCCTGCAACGACCCCATGGTGTGCCGGCTCCCCGTGTCC AAGAAAACCCTGCTCTGCAGCTTCCAAGTCCTGGATGAGCTCGGAAGACACGTGCTGCTG CGGAAGGACTGTGGCCCAGTGGACACCAAGGTTCCAGGTGCTGGGGAGCCCAAGTCAGCC TTCACTCAGGGCTCAGCCATGATTTCTTCTCTGTCCCAAAACCATCCAGACAACAGAAAC GAGACTTTCAGCTCAGTCATTTCCCTGTTGAATGAGGATCCCCTGTCCCAGGACTTGCCT GTGAAGATGGCTTCAATCTTCAAGAACTTTGTCATTACCTATAACCGGACATATGAGTCA AAGGAAGAAGCCCGGTGGCGCCTGTCCGTCTTTGTCAATAACATGGTGCGAGCACAGAAG ATCCAGGCCCTGGACCGTGGGACAGCTCAGTATGGAGTCACCAAGTTCAGTGATCTCACA GAGGAGGAGTTCCGCACTATCTACCTGAATACTCTCCTGAGGAAAGAGCCTGGCAACAAG ATGAAGCAAGCCAAGTCTGTGGGTGACCTCGCCCCACCTGAATGGGACTGGAGGAGTAAG GGGGCTGTCACAAAAGTCAAAGACCAGGGCATGTGTGGCTCCTGCTGGGCCTTCTCAGTC ACAGGCAATGTGGAGGGCCAGTGGTTTCTCAACCAGGGGACCCTGCTCTCCCTCTCTGAA CAGGAGCTCTTGGACTGTGACAAGATGGACAAGGCCTGCATGGGCGGCTTGCCCTCCAAT GCCTACTCGGCCATAAAGAATTTGGGAGGGCTGGAGACAGAGGATGACTACAGCTACCAG GGTCACATGCAGTCCTGCAACTTCTCAGCAGAGAAGGCCAAGGTCTACATCAATGACTCC GTGGAGCTGAGCCAGAACGAGCAGAAGCTGGCAGCCTGGCTGGCCAAGAGAGGCCCAATC TCCGTGGCCATCAATGCCTTTGGCATGCAGTTTTACCGCCACGGGATCTCCCGCCCTCTC CGGCCCCTCTGCAGCCCTTGGCTCATTGACCATGCGGTGTTGCTTGTGGGCTACGGCAAC CGCTCTGACGTTCCCTTTTGGGCCATCAAGAACAGCTGGGGCACTGACTGGGGTGAGAAG GGTTACTACTACTTGCATCGTGGGTCCGGGGCCTGTGGCGTGAACACCATGGCCAGCTCG GCGGTGGTGGACTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "

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

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