Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM50136573
Substrate
n/a
Meas. Tech.
ChEMBL_1548360 (CHEMBL3756144)
Ki
>3700±n/a nM
Citation
 Smith, LM; Orwat, MJ; Hu, Z; Han, W; Wang, C; Rossi, KA; Gilligan, PJ; Pabbisetty, KB; Osuna, H; Corte, JR; Rendina, AR; Luettgen, JM; Wong, PC; Narayanan, R; Harper, TW; Bozarth, JM; Crain, EJ; Wei, A; Ramamurthy, V; Morin, PE; Xin, B; Zheng, J; Seiffert, DA; Quan, ML; Lam, PY; Wexler, RR; Pinto, DJ Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg Med Chem Lett 26:472-8 (2016) [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:
BDBM50136573
Synonyms:
CHEMBL3752047
Type:
Small organic molecule
Emp. Form.:
C32H32ClN9O5
Mol. Mass.:
658.107
SMILES:
CN1CCN(CC1)C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r|
Structure:
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