Target
Coagulation factor XII
Ligand
BDBM476485
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
9.20±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:
BDBM476485
Synonyms:
(2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-D-lysyl]-4-(4,4-dimethyl- 4,5-dihydro-1,3-oxazol-2-yl)-N- (thiophen-2-ylmethyl)piperazine-2- carboxamide | US10875851, Example 141
Type:
Small organic molecule
Emp. Form.:
C39H59N7O3S
Mol. Mass.:
705.996
SMILES:
CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=NC(C)(C)CO1 |r,wU:33.37,wD:7.7,t:48,(-9.8,-1.6,;-8.46,-.83,;-8.46,.71,;-7.13,-1.6,;-5.8,-.83,;-4.46,-1.6,;-3.13,-.83,;-1.79,-1.6,;-1.79,-3.14,;-.46,-3.91,;-.46,-5.45,;.87,-6.22,;2.21,-5.45,;2.37,-6.98,;3.87,-7.3,;4.64,-5.97,;6.13,-5.57,;7.22,-6.66,;6.82,-8.15,;7.91,-9.24,;9.4,-8.84,;9.8,-7.35,;8.71,-6.26,;3.61,-4.83,;2.21,-3.91,;.87,-3.14,;-.46,-.83,;.87,-1.6,;-.46,.71,;-1.79,1.48,;-1.79,3.02,;-.46,3.79,;.87,3.02,;.87,1.48,;2.21,.71,;2.21,-.83,;3.54,1.48,;4.87,.71,;6.21,1.48,;6.37,3.01,;7.87,3.33,;8.64,2,;7.61,.85,;-.46,5.33,;.78,6.23,;.31,7.7,;.31,9.24,;1.64,8.47,;-1.23,7.7,;-1.71,6.23,)|
Structure:
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