Reaction Details  Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM50608358
Substrate
n/a
Meas. Tech.
ChEMBL_2273956
Ki
>50000±n/a nM
Citation
 Xie, Z; Li, Z; Shao, Y; Liao, C Discovery and development of plasma kallikrein inhibitors for multiple diseases. Eur J Med Chem 190:0 (2020) [PubMed]
Target
Name:
Coagulation factor XII
Synonyms:
Beta-factor XIIa part 1 | Beta-factor XIIa part 2 | Carboxylesterase 2 (intestine, liver) | Coagulation factor XII | Coagulation factor XII (FXII) | Coagulation factor XIIa heavy chain | Coagulation factor XIIa light chain | F12 | FA12_HUMAN | Factor XIIa | Factor XIIa (fXIIa) | HAF | Hageman factor
Type:
Enzyme
Mol. Mass.:
67810.07
Organism:
Homo sapiens (Human)
Description:
P00748
Residue:
615
Sequence:
MRALLLLGFLLVSLESTLSIPPWEAPKEHKYKAEEHTVVLTVTGEPCHFPFQYHRQLYHKCTHKGRPGPQPWCATTPNFDQDQRWGYCLEPKKVKDHCSKHSPCQKGGTCVNMPSGPHCLCPQHLTGNHCQKEKCFEPQLLRFFHKNEIWYRTEQAAVARCQCKGPDAHCQRLASQACRTNPCLHGGRCLEVEGHRLCHCPVGYTGAFCDVDTKASCYDGRGLSYRGLARTTLSGAPCQPWASEATYRNVTAEQARNWGLGGHAFCRNPDNDIRPWCFVLNRDRLSWEYCDLAQCQTPTQAAPPTPVSPRLHVPLMPAQPAPPKPQPTTRTPPQSQTPGALPAKREQPPSLTRNGPLSCGQRLRKSLSSMTRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDADGSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEAQVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAAERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS
  
Inhibitor
Name:
BDBM50608358
Synonyms:
CHEMBL5284671
Type:
Small organic molecule
Emp. Form.:
C82H115N27O19S3
Mol. Mass.:
1879.155
SMILES:
CC(O)C1NC(=O)C2CSCc3cc(CSCC(NC(=O)C(C)N)C(=O)NC(CCCNC(N)=N)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)N4CCCC4C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)N2)cc(CSC(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NC1=O)C(=O)NC(C)C(N)=O)c3
Structure:
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