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Target
Coagulation factor XII
Ligand
BDBM476372
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
3.90±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:
BDBM476372
Synonyms:
US10875851, Example 28 | naphthalen-1-yl (3S)-3-{[4- (aminomethyl)-3- methoxybenzyl]carbamoyl}-4-[N-(2- benzyl-2-azaspiro[4.5]dec-8-yl)-3- cyclohexyl-D-alanyl]piperazine-1- carboxylate
Type:
Small organic molecule
Emp. Form.:
C50H64N6O5
Mol. Mass.:
829.0804
SMILES:
COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc3ccccc23)ccc1CN |r,wU:9.8,wD:17.26,(4,7.05,;5.33,6.28,;5.33,4.74,;4,3.97,;4,2.43,;2.67,1.66,;1.33,2.43,;,1.66,;,.12,;-1.33,2.43,;-1.33,3.97,;-2.67,4.74,;-4,3.97,;-4,2.43,;-2.67,1.66,;-2.67,.12,;-1.33,-.65,;-4,-.65,;-5.33,.12,;-6.67,-.65,;-8,.12,;-9.34,-.65,;-9.34,-2.19,;-8,-2.96,;-6.67,-2.19,;-4,-2.19,;-2.67,-2.96,;-2.67,-4.5,;-1.33,-5.27,;,-4.5,;1.46,-4.02,;2.37,-5.27,;1.46,-6.52,;1.86,-8,;.77,-9.09,;-.71,-8.69,;-1.8,-9.78,;-1.4,-11.27,;.08,-11.67,;1.17,-10.58,;,-6.04,;,-2.96,;-1.33,-2.19,;-2.67,6.28,;-1.33,7.05,;-4,7.05,;-4,8.59,;-2.67,9.36,;-2.67,10.9,;-4,11.67,;-5.33,10.9,;-6.67,11.67,;-8,10.9,;-8,9.36,;-6.67,8.59,;-5.33,9.36,;5.33,1.66,;6.67,2.43,;6.67,3.97,;8,4.74,;9.34,3.97,)|
Structure:
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