Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50032883
Substrate
n/a
Meas. Tech.
ChEMBL_1443466 (CHEMBL3377180)
Ki
765±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 Chem 57:9915-32 (2014) [PubMed]  Article 
Target
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:
MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTSNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA
  
Inhibitor
Name:
BDBM50032883
Synonyms:
CHEMBL3355674
Type:
Small organic molecule
Emp. Form.:
C29H33F3N4O5
Mol. Mass.:
574.5913
SMILES:
OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(O)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)|
Structure:
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