Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339917
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
76.0±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:
BDBM339917
Synonyms:
US9758480, 170
Type:
Small organic molecule
Emp. Form.:
C29H33FN4O4
Mol. Mass.:
520.5951
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:7.10,16.18,1.0,wD:15.35,4.3,(-.96,-15.03,;.37,-15.8,;.37,-17.34,;-.96,-18.11,;1.71,-15.03,;3.04,-15.8,;4.37,-15.03,;4.37,-13.49,;3.04,-12.72,;1.71,-13.49,;5.71,-12.72,;7.04,-13.49,;5.71,-11.18,;4.46,-10.27,;4.94,-8.81,;6.48,-8.81,;6.95,-10.27,;8.29,-11.04,;8.29,-12.58,;9.62,-10.27,;10.95,-11.04,;10.95,-12.58,;12.29,-13.35,;13.62,-12.58,;15.09,-13.06,;15.99,-11.81,;15.09,-10.57,;13.62,-11.04,;12.29,-10.27,;17.53,-11.81,;18.3,-13.15,;18.3,-10.48,;7.25,-7.47,;8.79,-7.47,;9.56,-6.14,;8.79,-4.81,;7.25,-4.81,;6.48,-6.14,)|
Structure:
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