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Target
Coagulation factor XII
Ligand
BDBM476480
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
23.2±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:
BDBM476480
Synonyms:
(2S)-1-N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-L-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 136
Type:
Small organic molecule
Emp. Form.:
C44H61N7O3S
Mol. Mass.:
768.065
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,29.40,wD:5.6,c:2,(-1.87,8.17,;-1.1,6.83,;-1.57,5.37,;-.33,4.46,;.92,5.37,;.44,6.83,;1.21,8.17,;2.7,7.77,;3.79,8.86,;3.39,10.35,;1.9,10.74,;.81,9.66,;-.33,2.92,;-1.66,2.15,;-1.66,.61,;-.33,-.16,;1.01,.61,;1.01,2.15,;2.34,-.16,;2.34,-1.7,;3.67,.61,;5.01,-.16,;6.49,.24,;7.69,-.73,;8.98,.11,;8.58,1.6,;7.05,1.68,;-.33,-1.7,;1.01,-2.47,;-1.66,-2.47,;-3,-1.7,;-4.33,-2.47,;-5.66,-1.7,;-7,-2.47,;-8.33,-1.7,;-9.66,-2.47,;-8.33,-.16,;-1.66,-4.01,;-.33,-4.78,;-.33,-6.32,;1.01,-7.09,;2.34,-6.32,;2.5,-7.85,;4.01,-8.17,;4.78,-6.83,;6.32,-6.83,;7.09,-8.17,;6.69,-9.66,;7.78,-10.74,;9.26,-10.35,;9.66,-8.86,;8.57,-7.77,;3.75,-5.69,;2.34,-4.78,;1.01,-4.01,)|
Structure:
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