Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50598741
Substrate
n/a
Meas. Tech.
ChEMBL_2227852 (CHEMBL5141365)
Ki
0.220000±n/a nM
Citation
 Xu, G; Liu, Z; Wang, X; Lu, T; DesJarlais, RL; Thieu, T; Zhang, J; Devine, ZH; Du, F; Li, Q; Milligan, CM; Shaffer, P; Cedervall, PE; Spurlino, JC; Stratton, CF; Pietrak, B; Szewczuk, LM; Wong, V; Steele, RA; Bruinzeel, W; Chintala, M; Silva, J; Gaul, MD; Macielag, MJ; Nargund, R Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J Med Chem 65:10419-10440 (2022) [PubMed] 
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:
BDBM50598741
Synonyms:
CHEMBL5204894
Type:
Small organic molecule
Emp. Form.:
C27H19Cl2F2N9O
Mol. Mass.:
594.402
SMILES:
Cn1nncc1-c1cnn(c1)[C@H](Cc1ccc(F)cc1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r|
Structure:
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