Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339918
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
300±n/a nM
Citation
 Ikuma, Y; Fukuda, N; Iwata, M; Kimura, H; Suzuki, K 1-(cycloalkyl-carbonyl)proline derivative US Patent  US9758480 Publication Date 9/12/2017 
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:
BDBM339918
Synonyms:
(2S)-2-Methoxypropyl 5-{[(3R)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-methoxycyclohexyl)-D-prolyl]amino}-1-benzofuran-2-carboxylate | US9758480, 171
Type:
Small organic molecule
Emp. Form.:
C34H37FN4O7
Mol. Mass.:
632.6786
SMILES:
Cc1oc(=O)oc1COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](CCN3C(=O)[C@H]3CC[C@@H](CC3)[C@H](N)CF)c3ccccc3)ccc2[nH]1 |r,wU:26.27,19.19,32.35,wD:20.38,29.34,(23.18,-13.5,;22.14,-14.64,;22.46,-16.15,;21.13,-16.92,;20.97,-18.45,;19.99,-15.89,;20.61,-14.48,;19.84,-13.15,;18.3,-13.15,;17.53,-11.81,;18.3,-10.48,;15.99,-11.81,;15.09,-10.57,;13.62,-11.04,;12.29,-10.27,;10.96,-11.04,;9.62,-10.27,;8.29,-11.04,;8.29,-12.58,;6.95,-10.27,;6.48,-8.81,;4.94,-8.81,;4.46,-10.27,;5.71,-11.18,;5.71,-12.72,;7.04,-13.49,;4.38,-13.49,;4.38,-15.03,;3.04,-15.8,;1.71,-15.03,;1.71,-13.49,;3.04,-12.72,;.37,-15.8,;-.96,-15.03,;.37,-17.34,;-.96,-18.11,;7.25,-7.48,;8.79,-7.48,;9.56,-6.14,;8.79,-4.81,;7.25,-4.81,;6.48,-6.14,;10.96,-12.58,;12.29,-13.35,;13.62,-12.58,;15.09,-13.06,)|
Structure:
Search PDB for entries with ligand similarity: