Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339899
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
6.00±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:
BDBM339899
Synonyms:
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide | US9758480, 99
Type:
Small organic molecule
Emp. Form.:
C29H39FN4O4
Mol. Mass.:
526.6428
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)=O)C1CCCCC1 |r,wU:7.10,15.35,16.18,1.0,wD:4.3,(-1.18,-12.7,;.15,-13.47,;.15,-15.01,;-1.18,-15.78,;1.48,-12.7,;2.82,-13.47,;4.15,-12.7,;4.15,-11.16,;2.82,-10.39,;1.48,-11.16,;5.49,-10.39,;6.82,-11.16,;5.49,-8.85,;4.24,-7.94,;4.72,-6.48,;6.26,-6.48,;6.73,-7.94,;8.06,-8.71,;8.06,-10.25,;9.4,-7.94,;10.73,-8.71,;10.73,-10.25,;12.07,-11.02,;13.4,-10.25,;14.86,-10.73,;15.77,-9.48,;14.86,-8.24,;13.4,-8.71,;12.07,-7.94,;17.31,-9.48,;18.08,-10.82,;18.08,-8.15,;7.03,-5.14,;8.57,-5.14,;9.34,-3.81,;8.57,-2.48,;7.03,-2.48,;6.26,-3.81,)|
Structure:
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