Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM304136
Substrate
n/a
Meas. Tech.
Factor XIa Assay
IC50
0.450±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:
BDBM304136
Synonyms:
2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydroxy-4- methylcyclohexyl)-1- oxopropan-2-yl)-5-(3-chloro- 6-(difluoromethoxy)-2- fluorophenyl)pyridine 1-oxide | BDBM304138 | US10143681, Example 42
Type:
Small organic molecule
Emp. Form.:
C29H28ClF3N2O6
Mol. Mass.:
592.991
SMILES:
C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1 |r,wU:1.1,wD:5.5,1.0,$;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(-4.77,6.06,;-4,4.72,;-5.54,4.72,;-2.67,5.49,;-1.33,4.72,;-1.33,3.18,;,2.41,;,.87,;1.33,.1,;1.33,-1.44,;2.67,.87,;4,.1,;4,-1.44,;5.33,-2.21,;6.67,-1.44,;6.67,.1,;5.33,.87,;8,-2.21,;8,-3.75,;9.34,-1.44,;-1.33,.1,;-2.67,.87,;-4,.1,;-4,-1.44,;-2.67,-2.21,;-1.33,-1.44,;,-2.21,;-5.33,-2.21,;-5.33,-3.75,;-4,-4.52,;-6.67,-4.52,;-6.67,-6.06,;-8,-3.75,;-8,-2.21,;-6.67,-1.44,;-6.67,.1,;-8,.87,;-8,2.41,;-9.34,.1,;-2.67,2.41,;-4,3.18,)|
Structure:
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