Target
Coagulation factor XII
Ligand
BDBM476449
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
0.500±n/a nM
Citation
 Rao, AUMcKittrick, BALombardo, MHicks, JDBittner McCracken, AChu, HDSo, SOrth, PWu, ZLan, PDebenham, JSWhitehead, BRTaylor, JASun, ZKatipally, RRGable, JEDahlgren, MKBhat, 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:
BDBM476449
Synonyms:
2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-2-azaspiro[4.5]dec-8- yl)-N6-(1-methylethyl)-D-lysyl]-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 105
Type:
Small organic molecule
Emp. Form.:
C44H61ClN6O4S
Mol. Mass.:
805.511
SMILES:
CC(C)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:8.8,(-8.02,.97,;-6.69,.2,;-5.36,.97,;-6.69,-1.34,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)|
Structure:
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