Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339894
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
90.0±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:
BDBM339894
Synonyms:
5-[(2S,3R)-1-{trans-4-[1-(tert-Butoxycarbonylamino)ethyl]cyclohexanecarbonyl}-3-phenylpyrrolidine-2-carboxamide]-1-benzofuran-2-carboxylic acid | US9758480, 46
Type:
Small organic molecule
Emp. Form.:
C29H33N3O5
Mol. Mass.:
503.5894
SMILES:
CC(N)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@H]([C@H]1C(=O)Nc1ccc2oc(cc2c1)C(O)=O)c1ccccc1 |r,wU:6.9,15.17,wD:14.34,3.2,(-8.19,-13.56,;-8.19,-12.02,;-9.53,-11.25,;-6.86,-11.25,;-5.53,-12.02,;-4.19,-11.25,;-4.19,-9.71,;-5.53,-8.94,;-6.86,-9.71,;-2.86,-8.94,;-1.53,-9.71,;-2.86,-7.4,;-4.11,-6.49,;-3.63,-5.03,;-2.09,-5.03,;-1.61,-6.49,;-.28,-7.26,;-.28,-8.8,;1.05,-6.49,;2.39,-7.26,;2.39,-8.8,;3.72,-9.57,;5.05,-8.8,;6.52,-9.28,;7.42,-8.03,;6.52,-6.79,;5.05,-7.26,;3.72,-6.49,;8.96,-8.03,;9.73,-6.7,;9.73,-9.37,;-1.32,-3.7,;.22,-3.7,;.99,-2.36,;.22,-1.03,;-1.32,-1.03,;-2.09,-2.36,)|
Structure:
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