Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM285959
Substrate
n/a
Meas. Tech.
Factor XIa Assay
pH
7.4±n/a
IC50
45.7±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:
Human
Description:
P03951
Residue:
625
Sequence:
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
  
Inhibitor
Name:
BDBM285959
Synonyms:
US10081617, Example 106 | US10081617, Example 107 | methyl [3-chloro-4-(2-{3-[3- chloro-2-fluoro-6-(1H-tetrazol- 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.:
C26H19Cl2FN8O4
Mol. Mass.:
597.385
SMILES:
COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)c1
Structure:
Search PDB for entries with ligand similarity: