Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339913
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
3450±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:
BDBM339913
Synonyms:
3-Ethoxypropyl 5-({(3R)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-phenyl-L-prolyl}amino)-1H-indole-2-carboxylate | US9758480, 141
Type:
Small organic molecule
Emp. Form.:
C36H49FN3O5
Mol. Mass.:
622.7898
SMILES:
N[C@H](CF)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@H]([C@H]1C(=O)Nc1ccc2cc(cc2c1)C(=O)OCC1CCOCC1)C1CCCCC1 |r,wU:7.10,15.43,16.18,1.0,wD:4.3,(-27.02,-11.64,;-25.69,-12.41,;-25.69,-13.95,;-27.02,-14.72,;-24.36,-11.64,;-23.02,-12.41,;-21.69,-11.64,;-21.69,-10.1,;-23.02,-9.33,;-24.36,-10.1,;-20.36,-9.33,;-19.02,-10.1,;-20.36,-7.79,;-21.6,-6.89,;-21.13,-5.42,;-19.59,-5.42,;-19.11,-6.89,;-17.78,-7.66,;-17.78,-9.2,;-16.44,-6.89,;-15.11,-7.66,;-15.11,-9.2,;-13.77,-9.97,;-12.44,-9.2,;-10.98,-9.67,;-10.07,-8.43,;-10.98,-7.18,;-12.44,-7.66,;-13.77,-6.89,;-8.53,-8.43,;-7.76,-7.09,;-7.76,-9.76,;-6.22,-9.76,;-5.45,-11.1,;-6.22,-12.44,;-5.44,-13.77,;-3.91,-13.77,;-3.13,-12.44,;-3.9,-11.1,;-18.82,-4.09,;-17.28,-4.09,;-16.51,-2.75,;-17.28,-1.42,;-18.82,-1.42,;-19.59,-2.75,)|
Structure:
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