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Target
Coagulation factor XI
Ligand
BDBM50032864
Substrate
n/a
Meas. Tech.
ChEMBL_1443463 (CHEMBL3377177)
Ki
800±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:
BDBM50032864
Synonyms:
CHEMBL3355666
Type:
Small organic molecule
Emp. Form.:
C29H33F3N4O5
Mol. Mass.:
574.5913
SMILES:
OC(=O)C(F)(F)F.COC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:22.23,33.34,wD:36.38,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;28.82,-13.82,;29.44,-12.41,;28.53,-11.17,;29.14,-9.77,;27,-11.34,;26.09,-10.1,;24.56,-10.26,;23.94,-11.67,;24.84,-12.91,;26.37,-12.75,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;19.98,-11.31,;21.38,-10.68,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;17.31,-11.31,;15.98,-10.54,;15.98,-9,;14.64,-11.31,;14.65,-12.85,;13.31,-13.62,;11.97,-12.84,;10.63,-13.61,;9.31,-12.83,;11.98,-11.3,;13.32,-10.54,)|
Structure:
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