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Target
Coagulation factor XII
Ligand
BDBM476420
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
4.10±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:
BDBM476420
Synonyms:
3-(aminomethyl)phenyl (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 76
Type:
Small organic molecule
Emp. Form.:
C45H64N8O7S
Mol. Mass.:
861.104
SMILES:
COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc(CN)c2)ccc1CN |r,wU:9.8,wD:17.27,(11.34,.97,;10,.2,;8.67,.97,;7.34,.2,;6,.97,;4.67,.2,;3.33,.97,;2,.2,;2,-1.34,;.67,.97,;.67,2.51,;-.67,3.28,;-2,2.51,;-2,.97,;-.67,.2,;-.67,-1.34,;.67,-2.11,;-2,-2.11,;-3.33,-1.34,;-4.67,-2.11,;-6,-1.34,;-7.34,-2.11,;-8.67,-1.34,;-10,-2.11,;-10.77,-.78,;-11.34,-2.88,;-9.23,-3.44,;-2,-3.65,;-.67,-4.42,;-.67,-5.96,;.67,-6.73,;2,-5.96,;3.47,-5.49,;4.37,-6.73,;3.47,-7.98,;3.86,-9.46,;5.35,-9.86,;5.75,-11.35,;7.24,-11.75,;8.33,-10.66,;7.93,-9.17,;6.44,-8.77,;2,-7.5,;2,-4.42,;.67,-3.65,;-.67,4.82,;.67,5.59,;-2,5.59,;-2,7.13,;-.67,7.9,;-.67,9.44,;-2,10.21,;-3.33,9.44,;-4.67,10.21,;-4.67,11.75,;-3.33,7.9,;6,2.51,;7.34,3.28,;8.67,2.51,;10,3.28,;11.34,2.51,)|
Structure:
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