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Reaction Details
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TargetTrypsin
LigandBDBM14077
Substrate/CompetitorBDBM14141
Meas. Tech.Enzyme Inhibition Assay
Ki 2.6±n/a nM
Citation Costanzo, MJAlmond, HRHecker, LRSchott, MRYabut, SCZhang, HCAndrade-Gordon, PCorcoran, TWGiardino, ECKauffman, JALewis, JMde Garavilla, LHaertlein, BJMaryanoff, BE In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design. J Med Chem48:1984-2008 (2005) [PubMed]  Article
More Info.:Get all data from this article,   Solution Info,  Assay Method
 
Trypsin
Name:Trypsin I
Synonyms:Beta-Trypsin | Cationic trypsin | Trypsin I
Type:Enzyme
Mol. Mass.:25790.52
Organism:Bos taurus (bovine)
Description:P00760
Residue:246
Sequence:
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVS
AAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLN
SRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQIT
SNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIK
QTIASN
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  Blast E-value cutoff:
BDBM14077
NameBDBM14077
Synonyms:(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-{[1-(methylamino)cyclohexyl]carbonyl}pyrrolidine-2-carboxamide | 2-ketobenzothiazole 17
TypeSmall organic molecule
Emp. Form.C26H37N7O3S
Mol. Mass.527.682
SMILES[#6]-[#7]C1([#6]-[#6]-[#6]-[#6]-[#6]1)[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
BDBM14141
NameBDBM14141
Synonyms:Cbo-Gly-D-Ala-Arg-pNA.AcOH | Spectrozyme TRY | benzyl N-({[(1R)-1-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}methyl)carbamate; acetic acid | carbobenzoxy-glycyl-D-alanine-p-nitroanilide-acetate
Typen/a
Emp. Form.n/a
Mol. Mass.n/a
SMILESn/a
Structure