Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM304126
Substrate
n/a
Meas. Tech.
Factor XIa Assay
IC50
0.140±n/a nM
Citation
 Shen, D; Kuang, R; Kumar, P; Duffy, JL; Zhu, C; Ali, A; Yang, M; Debenham, JS Factor XIa inhibitors US Patent  US10143681 Publication Date 12/4/2018 
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:
BDBM304126
Synonyms:
(R)-trans-4-{[2-{5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-2-yl}-3-(4-hydroxycyclohexyl)propanoyl]amino}benzoic Acid | US10143681, Example 35
Type:
Small organic molecule
Emp. Form.:
C28H26ClF3N2O6
Mol. Mass.:
578.964
SMILES:
O[C@H]1CC[C@H](C[C@@H](C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1 |r,wU:6.19,1.0,wD:4.4,(-5.33,5.78,;-4,5,;-2.67,5.78,;-1.33,5,;-1.33,3.47,;,2.69,;,1.15,;1.33,.38,;1.33,-1.15,;2.67,1.15,;4,.38,;5.33,1.15,;6.67,.38,;6.67,-1.15,;5.33,-1.93,;4,-1.15,;8,-1.93,;8,-3.47,;9.34,-1.15,;-1.33,.38,;-2.67,1.15,;-4,.38,;-4,-1.15,;-2.67,-1.93,;-1.33,-1.15,;,-1.93,;-5.33,-1.93,;-5.33,-3.47,;-4,-4.24,;-6.67,-4.24,;-6.67,-5.78,;-8,-3.47,;-8,-1.93,;-6.67,-1.16,;-6.67,.38,;-8,1.15,;-8,2.69,;-9.34,.38,;-2.67,2.69,;-4,3.47,)|
Structure:
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