Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM304139
Substrate
n/a
Meas. Tech.
Factor XIa Assay
IC50
2.70±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:
BDBM304139
Synonyms:
2-(1-((4- carboxyphenyl)amino)-3- ((1s,4s)-4-hydroxy-4- methylcyclohexyl)-1- oxopropan-2-yl)-5-(3-chloro- 6-(difluoromethyl)-2- fluorophenyl)pyridine 1-oxide | BDBM304141 | US10143681, Example 44
Type:
Small organic molecule
Emp. Form.:
C29H28ClF3N2O5
Mol. Mass.:
576.991
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)ccc2C(F)F)CC1 |r,wU:5.5,1.1,wD:1.0,$;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.44,6.06,;-4.67,4.72,;-6.21,4.72,;-4.67,3.18,;-3.33,2.41,;-2,3.18,;-.67,2.41,;-.67,.87,;.67,.1,;.67,-1.44,;2,.87,;3.33,.1,;3.33,-1.44,;4.67,-2.21,;6,-1.44,;6,.1,;4.67,.87,;7.34,-2.21,;7.34,-3.75,;8.67,-1.44,;-2,.1,;-3.33,.87,;-4.67,.1,;-4.67,-1.44,;-3.33,-2.21,;-2,-1.44,;-.67,-2.21,;-6,-2.21,;-6,-3.75,;-4.67,-4.52,;-7.34,-4.52,;-7.34,-6.06,;-8.67,-3.75,;-8.67,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-6,.87,;-2,4.72,;-3.33,5.49,)|
Structure:
Search PDB for entries with ligand similarity: