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Target
Coagulation factor XII
Ligand
BDBM476451
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
14.0±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:
BDBM476451
Synonyms:
2-chloro-3,4-dimethylphenyl (3S)-3- {[4-(aminomethyl)-3- methoxybenzyl]carbamoyl}-4-{(2R)- 2-[(2-benzyl-2-azaspiro[4.5]dec-8- yl)amino]butanoyl}piperazine-1- carboxylate | US10875851, Example 107
Type:
Small organic molecule
Emp. Form.:
C43H57ClN6O5
Mol. Mass.:
773.403
SMILES:
CC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:28.32,wD:2.2,(-8,-1.42,;-6.67,-.65,;-5.33,-1.42,;-5.33,-2.96,;-4,-3.73,;-4,-5.27,;-2.67,-6.04,;-1.33,-5.27,;.13,-4.79,;1.04,-6.04,;.13,-7.29,;.53,-8.77,;-.56,-9.86,;-2.05,-9.46,;-3.14,-10.55,;-2.74,-12.04,;-1.25,-12.44,;-.16,-11.35,;-1.33,-6.81,;-1.33,-3.73,;-2.67,-2.96,;-4,-.65,;-2.67,-1.42,;-4,.89,;-5.33,1.66,;-5.33,3.2,;-4,3.97,;-2.67,3.2,;-2.67,1.66,;-1.33,.89,;-1.33,-.65,;,1.66,;1.33,.89,;2.67,1.66,;4,.89,;5.33,1.66,;5.33,3.2,;6.67,3.97,;8,3.2,;4,3.97,;4,5.51,;5.33,6.28,;2.67,3.2,;-4,5.51,;-2.67,6.28,;-5.33,6.28,;-5.33,7.82,;-4,8.59,;-4,10.13,;-5.33,10.9,;-5.33,12.44,;-6.67,10.13,;-8,10.9,;-6.67,8.59,;-8,7.82,)|
Structure:
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