Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM246249
Substrate
n/a
Meas. Tech.
Measurement of FXIa Inhibition
IC50
2.00±n/a nM
Citation
 Röhrig, S; Hillisch, A; Strassburger, J; Heitmeier, S; Schmidt, MV; Schlemmer, K; Tersteegen, A; Buchmüller, A; Gerdes, C; Schäfer, M; Kinzel, T; Teller, H; Schirok, H; Klar, J; Nunez, EJ Substituted oxopyridine derivatives and use thereof cardiovascular disorders US Patent  US10183932 Publication Date 1/22/2019 
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:
BDBM246249
Synonyms:
US10183932, Example 157 | US9434690, 155 | US9434690, 156 | US9434690, 157 | US9822102, Example 157
Type:
Small organic molecule
Emp. Form.:
C30H30ClN3O6
Mol. Mass.:
564.029
SMILES:
CO[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)CC1 |r,wU:2.1,wD:5.5,(6.67,4.62,;5.33,5.39,;4,4.62,;4,3.08,;2.67,2.31,;1.33,3.08,;,2.31,;,.77,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,,;-2.67,.77,;-4,,;-5.33,.77,;-6.67,,;-4,-1.54,;-2.67,-2.31,;-1.33,-1.54,;,-2.31,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,;1.33,4.62,;2.67,5.39,)|
Structure:
Search PDB for entries with ligand similarity: