Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01712"

Predicate	Value (sorted: default)
rdfs:label	"(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester"
rdf:type	drugbank:drugs
drugbank: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 Esters Benzenesulfonamides Amphetamines and Derivatives Toluenes Fatty Acid Esters 1,4-Thiazines Thiomorpholines Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Carboxylic Acid Esters Ethers Enolates Thioethers Polyamines Carboxylic Acids amphetamine or derivative benzenesulfonamide toluene fatty acid ester 1,4-thiazinane benzene para-thiazine sulfonic acid derivative sulfonyl sulfonamide carboxamide group secondary carboxylic acid amide carboxylic acid ester carboxylic acid ether thioether enolate polyamine amine organonitrogen compound logP 2.59 ALOGPS logS -5.1 ALOGPS Water Solubility 3.48e-03 g/l ALOGPS logP 3.21 ChemAxon IUPAC Name ethyl (2S)-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}-3-phenylpropanoate ChemAxon Traditional IUPAC Name ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate ChemAxon Molecular Weight 476.609 ChemAxon Monoisotopic Weight 476.143963396 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC ChemAxon Molecular Formula C23H28N2O5S2 ChemAxon InChI InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1 ChemAxon InChIKey InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N ChemAxon Polar Surface Area (PSA) 92.78 ChemAxon Refractivity 125.67 ChemAxon Polarizability 48.97 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.85 ChemAxon pKa (strongest basic) -5.2 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 46936196 PubChem Substance 46507878 ChemSpider 21542426 PDB SUB BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A 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 Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
owl:sameAs	drug:EXPT02976

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