Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339926
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
8.00±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:
BDBM339926
Synonyms:
Pentyl 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, 212
Type:
Small organic molecule
Emp. Form.:
C33H47FN6O6S
Mol. Mass.:
674.826
SMILES:
N[C@H](CF)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@H]([C@H]1C(=O)Nc1ccc2[nH]c(cc2c1)C(=O)NS(=O)(=O)N1CCOCC1)C1CCCCC1 |r,wU:7.10,16.18,1.0,15.45,wD:4.3,(-11.94,-13.96,;-10.61,-14.73,;-10.61,-16.27,;-11.94,-17.04,;-9.27,-13.96,;-7.94,-14.73,;-6.61,-13.96,;-6.61,-12.42,;-7.94,-11.65,;-9.27,-12.42,;-5.27,-11.65,;-3.94,-12.42,;-5.27,-10.11,;-6.52,-9.21,;-6.04,-7.74,;-4.5,-7.74,;-4.03,-9.21,;-2.69,-9.98,;-2.69,-11.52,;-1.36,-9.21,;-.03,-9.98,;-.03,-11.52,;1.31,-12.29,;2.64,-11.52,;4.11,-12,;5.01,-10.75,;4.11,-9.5,;2.64,-9.98,;1.31,-9.21,;6.55,-10.75,;7.32,-9.42,;7.32,-12.08,;8.86,-12.08,;10.19,-11.31,;8.86,-10.54,;9.63,-13.42,;8.86,-14.75,;9.63,-16.08,;11.17,-16.08,;11.94,-14.75,;11.17,-13.42,;-3.41,-6.66,;-1.93,-7.05,;-.84,-5.97,;-1.24,-4.48,;-2.72,-4.08,;-3.81,-5.17,)|
Structure:
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