Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339924
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
4100±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:
BDBM339924
Synonyms:
3-(Morpholin-4-yl)propyl 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, 201
Type:
Small organic molecule
Emp. Form.:
C34H48FN3O6
Mol. Mass.:
613.7598
SMILES:
CO[C@H]1CCC(CC1)[C@@H]1CCN([C@@H]1C(=O)Nc1ccc2oc(cc2c1)C(=O)OCC(C)C)C(=O)[C@H]1CC[C@@H](CC1)[C@H](N)CF |r,wU:34.37,8.8,12.14,40.45,wD:37.44,2.1,(-11.88,9.96,;-11.11,8.62,;-11.88,7.29,;-13.42,7.29,;-14.19,5.96,;-13.42,4.62,;-11.88,4.62,;-11.11,5.96,;-14.19,3.29,;-15.73,3.29,;-16.21,1.82,;-14.96,.92,;-13.71,1.82,;-12.38,1.05,;-12.38,-.49,;-11.05,1.82,;-9.71,1.05,;-9.71,-.49,;-8.38,-1.26,;-7.05,-.49,;-5.54,-.98,;-4.61,.31,;-5.54,1.59,;-7.05,1.1,;-8.38,1.82,;-3.02,.31,;-2.23,-1.07,;-2.23,1.68,;-3,3.01,;-2.23,4.35,;-3,5.68,;-.69,4.35,;-14.96,-.62,;-13.63,-1.39,;-16.29,-1.39,;-16.29,-2.93,;-17.63,-3.7,;-18.96,-2.93,;-18.96,-1.39,;-17.63,-.62,;-20.29,-3.7,;-21.63,-2.93,;-20.29,-5.24,;-21.63,-6.01,)|
Structure:
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