Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339891
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
63.0±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:
BDBM339891
Synonyms:
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid | US9758480, 39
Type:
Small organic molecule
Emp. Form.:
C30H41FN4O4
Mol. Mass.:
540.6693
SMILES:
Cc1c([nH]c2ccc(NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H]3CC[C@@H](CC3)C(N)CF)C3CCCCC3)cc12)C(O)=O |r,wU:18.18,12.29,11.10,wD:21.25,(6.89,26.78,;6.41,25.32,;7.32,24.07,;6.41,22.83,;4.95,23.3,;3.61,22.53,;2.28,23.3,;2.28,24.84,;.94,25.61,;-.39,24.84,;-.39,23.3,;-1.72,25.61,;-2.2,27.08,;-3.74,27.08,;-4.21,25.61,;-2.97,24.71,;-2.97,23.17,;-1.64,22.4,;-4.3,22.4,;-4.3,20.86,;-5.64,20.09,;-6.97,20.86,;-6.97,22.4,;-5.64,23.17,;-8.3,20.09,;-9.64,20.86,;-8.3,18.55,;-9.64,17.78,;-1.43,28.41,;.11,28.41,;.88,29.74,;.13,31.19,;-1.43,31.08,;-2.2,29.74,;3.61,25.61,;4.95,24.84,;8.86,24.07,;9.63,25.41,;9.63,22.74,)|
Structure:
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