Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM50096792
Substrate
n/a
Meas. Tech.
ChEMBL_1499033 (CHEMBL3584528)
Ki
>20000±n/a nM
Citation
 Hu, Z; Wong, PC; Gilligan, PJ; Han, W; Pabbisetty, KB; Bozarth, JM; Crain, EJ; Harper, T; Luettgen, JM; Myers, JE; Ramamurthy, V; Rossi, KA; Sheriff, S; Watson, CA; Wei, A; Zheng, JJ; Seiffert, DA; Wexler, RR; Quan, ML Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett 6:590-5 (2015) [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:
BDBM50096792
Synonyms:
CHEMBL3580759
Type:
Small organic molecule
Emp. Form.:
C30H28Cl2N10O4
Mol. Mass.:
663.514
SMILES:
CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1 |r|
Structure:
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