Reaction Details | |||
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Target | Plasma kallikrein | ||
Ligand | BDBM50032884 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1443466 (CHEMBL3377180) | ||
Ki | 5270±n/a nM | ||
Citation | Hangeland, JJ; Friends, TJ; Rossi, KA; Smallheer, JM; Wang, C; Sun, Z; Corte, JR; Fang, T; Wong, PC; Rendina, AR; Barbera, FA; Bozarth, JM; Luettgen, JM; Watson, CA; Zhang, G; Wei, A; Ramamurthy, V; Morin, PE; Bisacchi, GS; Subramaniam, S; Arunachalam, P; Mathur, A; Seiffert, DA; Wexler, RR; Quan, ML Phenylimidazoles as potent and selective inhibitors of coagulation factor XIa with in vivo antithrombotic activity. J Med Chem57:9915-32 (2014) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Plasma kallikrein | |||
Name: | Plasma kallikrein | ||
Synonyms: | Fletcher factor | KLK3 | KLKB1 | KLKB1_HUMAN | Kallikrein | Kininogenin | Plasma kallikrein heavy chain | Plasma kallikrein light chain | Plasma prekallikrein | ||
Type: | Protein | ||
Mol. Mass.: | 71391.16 | ||
Organism: | Homo sapiens (Human) | ||
Description: | P03952 | ||
Residue: | 638 | ||
Sequence: |
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BDBM50032884 | |||
n/a | |||
Name | BDBM50032884 | ||
Synonyms: | CHEMBL3355673 | ||
Type | Small organic molecule | ||
Emp. Form. | C30H36F3N5O4 | ||
Mol. Mass. | 587.6331 | ||
SMILES | OC(=O)C(F)(F)F.CN(C)C(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:23.24,34.35,wD:37.39,(24.46,-10.74,;25.79,-11.51,;25.79,-13.05,;27.12,-10.74,;28.46,-11.51,;28.45,-9.95,;27.12,-9.2,;27.89,-18.72,;28.51,-17.31,;30.04,-17.15,;27.6,-16.07,;28.22,-14.66,;26.07,-16.23,;25.15,-14.99,;23.63,-15.15,;23.01,-16.56,;23.91,-17.8,;25.44,-17.64,;21.48,-16.71,;20.71,-18.05,;19.21,-17.73,;19.05,-16.2,;20.45,-15.57,;17.72,-15.43,;17.72,-13.89,;19.05,-13.12,;20.38,-13.89,;21.72,-13.12,;21.72,-11.58,;20.37,-10.81,;19.05,-11.58,;16.38,-16.2,;15.05,-15.43,;15.05,-13.89,;13.72,-16.2,;13.72,-17.74,;12.38,-18.51,;11.04,-17.73,;9.7,-18.5,;8.38,-17.72,;11.05,-16.19,;12.39,-15.43,)| | ||
Structure |