Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM50514432
Substrate
n/a
Meas. Tech.
ChEMBL_1856666 (CHEMBL4357395)
Ki
2530±n/a nM
Citation
 Corte, JR; Pinto, DJP; Fang, T; Osuna, H; Yang, W; Wang, Y; Lai, A; Clark, CG; Sun, JH; Rampulla, R; Mathur, A; Kaspady, M; Neithnadka, PR; Li, YC; Rossi, KA; Myers, JE; Sheriff, S; Lou, Z; Harper, TW; Huang, C; Zheng, JJ; Bozarth, JM; Wu, Y; Wong, PC; Crain, EJ; Seiffert, DA; Luettgen, JM; Lam, PYS; Wexler, RR; Ewing, WR Potent, Orally Bioavailable, and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J Med Chem 63:784-803 (2020) [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:
BDBM50514432
Synonyms:
CHEMBL4438385
Type:
Small organic molecule
Emp. Form.:
C31H32Cl3FN6O4
Mol. Mass.:
677.981
SMILES:
Cl.Cl.COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1 |r|
Structure:
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