Target
Coagulation factor XII
Ligand
BDBM476474
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
1.20±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:
BDBM476474
Synonyms:
(2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-D-lysyl]-4-[(4S,5S)-4- methyl-5-phenyl-4,5-dihydro-1,3- oxazol-2-yl]-N-(thiophen-2- ylmethyl)piperazine-2-carboxamide | US10875851, Example 130 | US10875851, Example 131
Type:
Small organic molecule
Emp. Form.:
C45H63N7O3S
Mol. Mass.:
782.092
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,wD:5.6,29.40,c:2,(-2,7.85,;-1.23,6.51,;-1.71,5.05,;-.46,4.14,;.78,5.05,;.31,6.51,;1.08,7.85,;2.57,7.45,;3.66,8.54,;3.26,10.02,;1.77,10.42,;.68,9.33,;-.46,2.6,;-1.79,1.83,;-1.79,.29,;-.46,-.48,;.87,.29,;.87,1.83,;2.21,-.48,;2.21,-2.02,;3.54,.29,;4.87,-.48,;6.21,.29,;7.61,-.33,;8.64,.81,;7.87,2.14,;6.37,1.82,;-.46,-2.02,;.87,-2.79,;-1.79,-2.79,;-3.13,-2.02,;-4.46,-2.79,;-5.8,-2.02,;-7.13,-2.79,;-8.46,-2.02,;-9.8,-2.79,;-8.46,-.48,;-1.79,-4.33,;-3.13,-5.1,;-.46,-5.1,;-.46,-6.64,;.87,-7.41,;2.21,-6.64,;2.37,-8.17,;3.87,-8.49,;4.64,-7.16,;6.13,-6.76,;7.22,-7.85,;6.82,-9.33,;7.91,-10.42,;9.4,-10.02,;9.8,-8.54,;8.71,-7.45,;3.61,-6.01,;2.21,-5.1,;.87,-4.33,)|
Structure:
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