Target
Coagulation factor XII
Ligand
BDBM476518
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
3.00±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:
BDBM476518
Synonyms:
(2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidin-1-yl-D-norleucyl}-4- [(4S,5S)-4-methyl-5-phenyl-4,5- dihydro-1,3-oxazol-2-yl]-N- (thieno[3,2-c]pyridin-2- ylmethyl)piperazine-2-carboxamide | US10875851, Example 174
Type:
Small organic molecule
Emp. Form.:
C41H58N8O3S
Mol. Mass.:
743.016
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,33.49,c:2,(-1.91,7.06,;-1.14,5.73,;-1.62,4.26,;-.37,3.36,;.87,4.26,;.4,5.73,;1.17,7.06,;2.71,7.06,;3.48,8.4,;2.71,9.73,;1.17,9.73,;.4,8.4,;-.37,1.82,;-1.71,1.05,;-1.71,-.49,;-.37,-1.26,;.96,-.49,;.96,1.05,;2.29,-1.26,;2.29,-2.8,;3.63,-.49,;4.96,-1.26,;6.3,-.49,;6.46,1.04,;7.96,1.36,;8.73,2.69,;10.27,2.69,;11.04,1.36,;10.27,.03,;8.73,.03,;7.7,-1.12,;-.37,-2.8,;.96,-3.57,;-1.71,-3.57,;-3.04,-2.8,;-4.37,-3.57,;-5.71,-2.8,;-7.04,-3.57,;-8.38,-2.8,;-8.38,-1.26,;-9.71,-.49,;-11.04,-1.26,;-11.04,-2.8,;-9.71,-3.57,;-1.71,-5.11,;-.37,-5.88,;-.37,-7.42,;.96,-8.19,;2.29,-7.42,;3.63,-8.19,;3.63,-9.73,;2.29,-5.88,;.96,-5.11,)|
Structure:
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