Reaction Details | |||
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Target | Plasma kallikrein | ||
Ligand | BDBM50032873 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1443466 (CHEMBL3377180) | ||
Ki | 2.0±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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BDBM50032873 | |||
n/a | |||
Name | BDBM50032873 | ||
Synonyms: | CHEMBL3355684 | ||
Type | Small organic molecule | ||
Emp. Form. | C28H31F4N7O3 | ||
Mol. Mass. | 589.5845 | ||
SMILES | OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)| | ||
Structure |