Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339925
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
29.0±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:
BDBM339925
Synonyms:
Tetrahydro-2H-pyran-4-ylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate | US9758480, 211
Type:
Small organic molecule
Emp. Form.:
C31H44FN5O6S
Mol. Mass.:
633.774
SMILES:
CN(C)S(=O)(=O)NC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H]3CC[C@@H](CC3)[C@H](N)CF)C3CCCCC3)ccc2o1 |r,wU:24.24,17.16,30.32,18.35,wD:27.31,(8.86,-14.75,;9.63,-13.42,;11.17,-13.42,;8.86,-12.08,;10.19,-11.31,;8.86,-10.54,;7.32,-12.08,;6.55,-10.75,;7.32,-9.41,;5.01,-10.75,;4.11,-9.5,;2.64,-9.98,;1.31,-9.21,;-.03,-9.98,;-1.36,-9.21,;-2.69,-9.98,;-2.69,-11.52,;-4.03,-9.21,;-4.5,-7.74,;-6.04,-7.74,;-6.52,-9.21,;-5.27,-10.11,;-5.27,-11.65,;-3.94,-12.42,;-6.61,-12.42,;-6.61,-13.96,;-7.94,-14.73,;-9.27,-13.96,;-9.27,-12.42,;-7.94,-11.65,;-10.61,-14.73,;-11.94,-13.96,;-10.61,-16.27,;-11.94,-17.04,;-3.41,-6.65,;-1.93,-7.05,;-.84,-5.96,;-1.24,-4.48,;-2.72,-4.08,;-3.81,-5.17,;-.03,-11.52,;1.31,-12.29,;2.64,-11.52,;4.11,-11.99,)|
Structure:
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