Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM476395
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
16.7±n/a nM
Citation
 Rao, AU; McKittrick, BA; Lombardo, M; Hicks, JD; Bittner McCracken, A; Chu, HD; So, S; Orth, P; Wu, Z; Lan, P; Debenham, JS; Whitehead, BR; Taylor, JA; Sun, Z; Katipally, RR; Gable, JE; Dahlgren, MK; Bhat, SP Factor XIIa inhibitors US Patent  US10875851 Publication Date 12/29/2020 
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:
BDBM476395
Synonyms:
1-chloronaphthalen-2-yl (3S)-4-[N-(4- aminocyclohexyl)-3-cyclohexyl-D- alanyl]-3-{[4-(aminomethyl)-3- methoxybenzyl]carbamoyl}piperazine- 1-carboxylate | US10875851, Example 51
Type:
Small organic molecule
Emp. Form.:
C40H53ClN6O5
Mol. Mass.:
733.339
SMILES:
COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC(N)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.26,(4,2.69,;5.33,1.92,;5.33,.38,;4,-.39,;4,-1.93,;2.67,-2.7,;1.33,-1.93,;,-2.7,;,-4.24,;-1.33,-1.93,;-1.33,-.39,;-2.67,.38,;-4,-.39,;-4,-1.93,;-2.67,-2.7,;-2.67,-4.24,;-1.33,-5.01,;-4,-5.01,;-5.33,-4.23,;-6.67,-5,;-8,-4.23,;-9.34,-5,;-9.34,-6.54,;-8,-7.31,;-6.67,-6.54,;-4,-6.55,;-2.67,-7.32,;-2.67,-8.86,;-1.33,-9.63,;,-8.86,;1.33,-9.63,;,-7.32,;-1.33,-6.55,;-2.67,1.92,;-1.33,2.69,;-4,2.69,;-4,4.23,;-2.67,5,;-2.67,6.55,;-4,7.32,;-4,8.86,;-5.33,9.63,;-6.67,8.86,;-6.67,7.32,;-5.33,6.55,;-5.33,5,;-6.67,4.23,;5.33,-2.7,;6.67,-1.93,;6.67,-.39,;8,.38,;9.34,-.39,)|
Structure:
Search PDB for entries with ligand similarity: