Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50136608
Substrate
n/a
Meas. Tech.
ChEMBL_2164414 (CHEMBL5049275)
IC50
26±n/a nM
Citation
 Yao, N; Jia, Z; Tian, Y; Hou, S; Yang, X; Han, J; Duan, Y; Liao, C; Kong, Y; Xie, Z Targeting the S2 Subsite Enables the Structure-Based Discovery of Novel Highly Selective Factor XIa Inhibitors. J Med Chem 65:4318-4334 (2022) [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:
BDBM50136608
Synonyms:
CHEMBL3754069
Type:
Small organic molecule
Emp. Form.:
C26H21ClN6O4
Mol. Mass.:
516.936
SMILES:
OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: