Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM22857
Substrate
BDBM22723
Meas. Tech.
Enzyme Inhibition Assay
pH
7.4±n/a
Temperature
298.15±n/a K
Ki
52±3 nM
Citation
 Hyatt, JL; Wadkins, RM; Tsurkan, L; Hicks, LD; Hatfield, MJ; Edwards, CC; Ross, CR; Cantalupo, SA; Crundwell, G; Danks, MK; Guy, RK; Potter, PM Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem 50:5727-34 (2007) [PubMed]  Article 
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:
BDBM22857
Synonyms:
1,2-Dione-Based Compound, 14 | 9,10-dihydrophenanthrene-9,10-dione | CHEMBL51931 | Phenanthrene-9,10 dione | cid_6763
Type:
Small organic molecule
Emp. Form.:
C14H8O2
Mol. Mass.:
208.2121
SMILES:
O=C1C(=O)c2ccccc2-c2ccccc12
Structure:
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Substrate
Name:
BDBM22723
Synonyms:
2-nitrophenyl acetate | Nitrophenyl Acetate | o-NPA | o-nitrophenyl acetate
Type:
Small organic molecule
Emp. Form.:
C8H7NO4
Mol. Mass.:
181.1455
SMILES:
CC(=O)Oc1ccccc1[N+]([O-])=O
Structure:
Search PDB for entries with ligand similarity: