Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM304127
Substrate
n/a
Meas. Tech.
Factor XIa Assay
IC50
0.330±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:
BDBM304127
Synonyms:
(S)- or (R)-2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydroxycyclohexyl)- 1-oxopropan-2-yl)-5-(3-chloro- 6-(difluoromethyl)-2- fluorophenyl)pyridine 1-oxide | BDBM304131 | US10143681, Example 36
Type:
Small organic molecule
Emp. Form.:
C28H26ClF3N2O5
Mol. Mass.:
562.965
SMILES:
O[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1 |r,wU:1.0,wD:4.4,$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(4.67,5.78,;3.33,5,;3.33,3.47,;2,2.69,;.67,3.47,;-.67,2.69,;-.67,1.15,;.67,.38,;.67,-1.15,;2,1.15,;3.33,.38,;3.33,-1.15,;4.67,-1.93,;6,-1.15,;6,.38,;4.67,1.15,;7.34,-1.93,;8.67,-1.15,;7.34,-3.47,;-2,.38,;-3.33,1.15,;-4.67,.38,;-4.67,-1.15,;-3.33,-1.93,;-2,-1.15,;-.67,-1.93,;-6,-1.93,;-6,-3.47,;-4.67,-4.23,;-7.34,-4.23,;-7.34,-5.78,;-8.67,-3.47,;-8.67,-1.93,;-7.34,-1.15,;-7.34,.38,;-8.67,1.15,;-6,1.15,;.67,5,;2,5.78,)|
Structure:
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