Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM406677
Substrate
n/a
Meas. Tech.
In Vitro Factor XIa Enzyme assay
IC50
4.20±n/a nM
Citation
 Imagawa, A; Kondo, T; Nishiyama, T; Courtney, S; Yarnold, C; Ichihara, O; Flanagan, S Substituted pyrrolidines as factor XIa inhibitors for the treatment thromboembolic diseases US Patent  US10336741 Publication Date 7/2/2019 
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:
BDBM406677
Synonyms:
US10336741, Example 96
Type:
Small organic molecule
Emp. Form.:
C29H41ClN6O5S
Mol. Mass.:
621.191
SMILES:
COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)C1CC[C@H](CN)CC1)C1CCN(CC1)S(C)(=O)=O |r,wU:17.18,19.35,27.30,(10.54,.13,;9.2,.9,;7.87,.13,;7.87,-1.41,;6.54,.9,;5.2,.13,;5.2,-1.41,;3.87,-2.18,;2.54,-1.41,;2.54,.13,;3.87,.9,;1.2,-2.18,;-.04,-1.27,;-1.29,-2.18,;-.81,-3.64,;.73,-3.64,;1.5,-4.98,;-2.62,-1.41,;-3.1,.06,;-4.64,.06,;-5.12,-1.41,;-3.87,-2.31,;-3.87,-3.85,;-2.54,-4.62,;-5.2,-4.62,;-6.54,-3.85,;-7.87,-4.62,;-7.87,-6.16,;-9.2,-6.93,;-10.54,-6.16,;-6.54,-6.93,;-5.2,-6.16,;-5.41,1.39,;-4.64,2.72,;-5.41,4.06,;-6.95,4.06,;-7.72,2.72,;-6.95,1.39,;-7.72,5.39,;-9.26,5.39,;-7.72,6.93,;-6.39,6.16,)|
Structure:
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