Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM40353
Substrate
n/a
Meas. Tech.
Factor XIIa Dose Response Confirmation
IC50
>50000±0 nM
Citation
 PubChem, PC Factor XIIa Dose Response Confirmation PubChem Bioassay (2008)[AID] 
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:
BDBM40353
Synonyms:
6-[[4-(2,5-dimethylphenyl)-5-(prop-2-enylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione | 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione | 6-[[5-(allylthio)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]uracil | 6-{[5-(allylthio)-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4(1H,3H)-dione | MLS000045536 | SMR000027293 | cid_3236094
Type:
Small organic molecule
Emp. Form.:
C18H19N5O2S
Mol. Mass.:
369.441
SMILES:
Cc1ccc(C)c(c1)-n1c(Cc2cc(=O)[nH]c(=O)[nH]2)nnc1SCC=C |(10.63,-4.78,;9.49,-3.74,;8.02,-4.22,;6.88,-3.19,;7.2,-1.68,;6.05,-.65,;8.66,-1.21,;9.81,-2.24,;8.98,.3,;10.39,.92,;11.72,.15,;13.06,.92,;13.06,2.46,;14.39,3.23,;14.39,4.78,;15.73,2.46,;15.73,.92,;17.06,.15,;14.39,.15,;10.23,2.46,;8.72,2.78,;7.95,1.44,;6.42,1.28,;5.52,2.53,;3.99,2.37,;3.08,3.61,)|
Structure:
Search PDB for entries with ligand similarity: