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Target
Coagulation factor XII
Ligand
BDBM476428
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
28.9±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:
BDBM476428
Synonyms:
1-chloronaphthalen-2-yl (3S)-4-{N2- [4-(aminomethyl)cyclohexyl]-N6- (methylsulfonyl)-D-lysyl}-3-{[4- (aminomethyl)-3- methoxybenzyl]carbamoyl}piperazine- 1-carboxylate | US10875851, Example 84
Type:
Small organic molecule
Emp. Form.:
C39H54ClN7O7S
Mol. Mass.:
800.407
SMILES:
COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC(CN)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.27,(6,2.69,;7.34,1.92,;7.34,.39,;6,-.39,;6,-1.92,;4.67,-2.69,;3.33,-1.92,;2,-2.69,;2,-4.24,;.67,-1.92,;.67,-.39,;-.67,.39,;-2,-.39,;-2,-1.92,;-.67,-2.69,;-.67,-4.24,;.67,-5,;-2,-5,;-3.33,-4.24,;-4.67,-5,;-6,-4.24,;-7.34,-5,;-8.67,-4.24,;-10,-5,;-10,-6.54,;-11.34,-4.24,;-10,-3.46,;-2,-6.54,;-.67,-7.31,;-.67,-8.85,;.67,-9.62,;2,-8.85,;3.33,-9.62,;4.67,-8.85,;2,-7.31,;.67,-6.54,;-.67,1.92,;.67,2.69,;-2,2.69,;-2,4.24,;-.67,5,;-.67,6.54,;-2,7.31,;-2,8.85,;-3.33,9.62,;-4.67,8.85,;-4.67,7.31,;-3.33,6.54,;-3.33,5,;-4.67,4.24,;7.34,-2.69,;8.67,-1.92,;8.67,-.39,;10,.39,;11.34,-.39,)|
Structure:
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