Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50032867
Substrate
n/a
Meas. Tech.
ChEMBL_1443463 (CHEMBL3377177)
Ki
1640±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:
BDBM50032867
Synonyms:
CHEMBL3355689
Type:
Small organic molecule
Emp. Form.:
C25H30N4O
Mol. Mass.:
402.5319
SMILES:
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1c[nH]c(n1)-c1ccccc1 |r,wU:5.8,wD:11.11,2.1,(30.81,-41.17,;29.49,-41.94,;28.15,-41.17,;28.15,-39.63,;26.82,-38.86,;25.48,-39.63,;25.48,-41.17,;26.82,-41.94,;24.15,-38.86,;24.15,-37.32,;22.81,-39.63,;21.48,-38.86,;21.48,-37.32,;20.14,-36.55,;18.82,-37.32,;17.48,-36.55,;17.48,-35.01,;18.82,-34.24,;20.14,-35.01,;20.19,-39.7,;20.11,-41.24,;18.62,-41.63,;17.78,-40.34,;18.76,-39.14,;16.25,-40.26,;15.4,-41.55,;13.87,-41.47,;13.17,-40.1,;14.01,-38.81,;15.54,-38.89,)|
Structure:
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