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Target
Coagulation factor XII
Ligand
BDBM476429
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
8.30±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:
BDBM476429
Synonyms:
2-chlorophenyl (3S)-3-{[4- (aminomethyl)-3- methoxybenzyl]carbamoyl}-4-[N2-(2- benzyl-2-azaspiro[4.5]dec-8-yl)-N6- (methylsulfonyl)-D-lysyl]piperazine- 1-carboxylate | US10875851, Example 85
Type:
Small organic molecule
Emp. Form.:
C44H60ClN7O7S
Mol. Mass.:
866.508
SMILES:
COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccccc2Cl)ccc1CN |r,wU:9.8,wD:17.27,(6,7.05,;7.34,6.28,;7.34,4.74,;6,3.97,;6,2.43,;4.67,1.66,;3.33,2.43,;2,1.66,;2,.12,;.67,2.43,;.67,3.97,;-.67,4.74,;-2,3.97,;-2,2.43,;-.67,1.66,;-.67,.12,;.67,-.65,;-2,-.65,;-3.33,.12,;-4.67,-.65,;-6,.12,;-7.34,-.65,;-8.67,.12,;-10,-.65,;-10,-2.19,;-11.34,.12,;-10,.89,;-2,-2.19,;-.67,-2.96,;-.67,-4.5,;.67,-5.27,;2,-4.5,;3.47,-4.02,;4.37,-5.27,;3.47,-6.52,;3.86,-8,;2.77,-9.09,;1.29,-8.69,;.2,-9.78,;.6,-11.27,;2.08,-11.67,;3.17,-10.58,;2,-6.04,;2,-2.96,;.67,-2.19,;-.67,6.28,;.67,7.05,;-2,7.05,;-2,8.59,;-.67,9.36,;-.67,10.9,;-2,11.67,;-3.33,10.9,;-3.33,9.36,;-4.67,8.59,;7.34,1.66,;8.67,2.43,;8.67,3.97,;10,4.74,;11.34,3.97,)|
Structure:
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