Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM246287
Substrate
BDBM246300
Meas. Tech.
Inhibition Assay
pH
7.4±n/a
Temperature
298.15±n/a K
IC50
2.6±n/a nM
Comments
extracted
Citation
 Röhrig, S; Hillisch, A; Straβburger, 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 in the treatment of cardiovascular disorders US Patent  US9434690 Publication Date 9/6/2016 
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:
BDBM246287
Synonyms:
US10183932, Example 193 | US9434690, 193 | US9822102, Example 193
Type:
Small organic molecule
Emp. Form.:
C28H21ClF4N6O5
Mol. Mass.:
632.95
SMILES:
CCC(C(=O)Nc1ccc(cc1)-c1nnc([nH]1)C(F)(F)C(F)(F)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM246300
Synonyms:
US9434690, BOC-GLU(OBZL)-ALA-ARG-AMC
Type:
Substrate
Emp. Form.:
C36H47N7O9
Mol. Mass.:
721.7999
SMILES:
[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#8]C([#6])([#6])[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c1ccc2c(-[#6])cc(=O)oc2c1
Structure:
Search PDB for entries with ligand similarity: