Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM285964
Substrate
n/a
Meas. Tech.
Factor XIa Assay
pH
7.4±n/a
IC50
3.30±n/a nM
Comments
extracted
Citation
 Mertz, E; Edmondson, SD; So, S; Sun, W; Liu, W; Neelamkavil, SF; Gao, Y; Hruza, A; Zang, Y; Ali, A; Mal, R; He, J; Kuang, R; Wu, H; Ogawa, AK; Nolting, AF Factor XIa inhibitors US Patent  US10081617 Publication Date 9/25/2018 
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:
BDBM285964
Synonyms:
US10081617, Example 111 | methyl {4-[2-(3-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3- triazol-1-yl]phenyl}-7-hydroxy- 1-oxido-6,7-dihydro-5H- cyclopenta[b]pyridin-7-yl)-1H- imidazol-5- yl]phenyl}carbamate
Type:
Small organic molecule
Emp. Form.:
C28H22ClF2N7O4
Mol. Mass.:
593.969
SMILES:
COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cc(nn1)C(F)F
Structure:
Search PDB for entries with ligand similarity: