Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM45328
Substrate
n/a
Meas. Tech.
Factor XIIa 1536 HTS Dose Response Confirmation
IC50
>50000±0 nM
Citation
 PubChem, PC Factor XIIa 1536 HTS 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:
BDBM45328
Synonyms:
4-[(E)-[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-diketo-pyrrolidin-3-ylidene]-hydroxy-methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester | 4-[(E)-[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-3-pyrrolidinylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester | MLS000081296 | SMR000044158 | cid_5389709 | methyl 4-[(E)-[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-bis(oxidanylidene)pyrrolidin-3-ylidene]-oxidanyl-methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate | methyl 4-[(E)-[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
Type:
Small organic molecule
Emp. Form.:
C25H31N3O7
Mol. Mass.:
485.5295
SMILES:
COC(=O)c1[nH]c(C)c(C(=O)C2C(N(CCN(C)C)C(=O)C2=O)c2cccc(OC)c2OC)c1C
Structure:
Search PDB for entries with ligand similarity: