Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339890
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
30.0±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:
BDBM339890
Synonyms:
US9758480, 38
Type:
Small organic molecule
Emp. Form.:
C29H32F2N4O4
Mol. Mass.:
538.5856
SMILES:
NC(CF)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@H]([C@H]1C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O)c1ccc(F)cc1 |r,wU:7.10,15.35,16.18,wD:4.3,(-9.64,20.86,;-8.3,20.09,;-8.3,18.55,;-9.64,17.78,;-6.97,20.86,;-5.64,20.09,;-4.3,20.86,;-4.3,22.4,;-5.64,23.17,;-6.97,22.4,;-2.97,23.17,;-1.64,22.4,;-2.97,24.71,;-4.21,25.61,;-3.74,27.08,;-2.2,27.08,;-1.72,25.61,;-.39,24.84,;-.39,23.3,;.94,25.61,;2.28,24.84,;2.28,23.3,;3.61,22.53,;4.95,23.3,;6.41,22.83,;7.32,24.07,;6.41,25.32,;4.95,24.84,;3.61,25.61,;8.86,24.07,;9.63,25.41,;9.63,22.74,;-1.43,28.41,;.11,28.41,;.88,29.74,;.13,31.19,;.89,32.53,;-1.43,31.08,;-2.2,29.74,)|
Structure:
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