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Target
Coagulation factor XII
Ligand
BDBM476448
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
0.200±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:
BDBM476448
Synonyms:
2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2-azaspiro[4.5]dec-8- yl)-6-piperidin-1-yl-D-norleucyl]-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 104
Type:
Small organic molecule
Emp. Form.:
C46H63ClN6O4S
Mol. Mass.:
831.548
SMILES:
Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C |r,wU:12.14,wD:25.38,(2.15,9.86,;2.15,8.32,;3.48,7.55,;3.48,6.01,;2.15,5.24,;2.15,3.7,;.82,2.93,;-.52,3.7,;.82,1.39,;-.52,.62,;-.52,-.92,;.82,-1.69,;2.15,-.92,;2.15,.62,;3.48,-1.69,;3.48,-3.23,;4.82,-.92,;6.15,-1.69,;7.48,-.92,;7.48,.62,;8.95,1.1,;9.85,-.15,;8.95,-1.39,;.82,-3.23,;2.15,-4,;-.52,-4,;-1.85,-3.23,;-3.19,-4,;-4.52,-3.23,;-5.85,-4,;-7.19,-3.23,;-7.19,-1.69,;-8.52,-.92,;-9.85,-1.69,;-9.85,-3.23,;-8.52,-4,;-.52,-5.54,;.82,-6.31,;.82,-7.85,;2.15,-8.62,;3.48,-7.85,;3.48,-9.39,;4.95,-9.86,;5.85,-8.62,;7.34,-8.22,;7.74,-6.73,;9.23,-6.33,;9.62,-4.84,;8.54,-3.76,;7.05,-4.15,;6.65,-5.64,;4.95,-7.37,;3.48,-6.31,;2.15,-5.54,;.82,6.01,;-.52,5.24,;.82,7.55,;-.52,8.32,)|
Structure:
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