Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50032871
Substrate
n/a
Meas. Tech.
ChEMBL_1443463 (CHEMBL3377177)
Ki
980±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:
Coagulation factor XI
Synonyms:
Coagulation factor XIa | Coagulation factor XIa heavy chain | Coagulation factor XIa light chain | F11 | FA11_HUMAN | FXI | Factor XIa | Factor XIa (fXIa) | PTA | Plasma thromboplastin antecedent
Type:
Enzyme
Mol. Mass.:
70130.58
Organism:
Homo sapiens (Human)
Description:
P03951
Residue:
625
Sequence:
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
  
Inhibitor
Name:
BDBM50032871
Synonyms:
CHEMBL3355686
Type:
Small organic molecule
Emp. Form.:
C24H29N5O
Mol. Mass.:
403.52
SMILES:
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(n[nH]1)-c1ccccc1 |r,wU:5.8,wD:11.11,2.1,(31.04,-42.98,;29.71,-43.75,;28.38,-42.98,;28.38,-41.44,;27.04,-40.67,;25.71,-41.44,;25.71,-42.98,;27.04,-43.75,;24.37,-40.67,;24.37,-39.13,;23.04,-41.44,;21.7,-40.67,;21.7,-39.13,;20.37,-38.36,;19.04,-39.13,;17.71,-38.36,;17.71,-36.82,;19.04,-36.05,;20.37,-36.82,;20.41,-41.51,;18.98,-40.96,;18.01,-42.15,;18.84,-43.44,;20.33,-43.05,;16.47,-42.07,;15.63,-43.36,;14.09,-43.28,;13.4,-41.91,;14.23,-40.62,;15.77,-40.7,)|
Structure:
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