Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM285999
Substrate
n/a
Meas. Tech.
In Vitro Assay for FXIa
pH
7.4±n/a
Ki
81.8±n/a nM
Comments
extracted
Citation
 Shi, J; Ewing, WR; Nielsen, L; Hu, Z; Quan, ML Diamide macrocycles that are FXIa inhibitors US Patent  US10081623 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:
BDBM285999
Synonyms:
Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethyl}carbamoyl)-4-methyl-2,10-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecin-13-yl]carbamate | US10081623, Example 12
Type:
Small organic molecule
Emp. Form.:
C27H31ClN8O5
Mol. Mass.:
583.039
SMILES:
COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1 |r|
Structure:
Search PDB for entries with ligand similarity: