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Target
Coagulation factor XII
Ligand
BDBM498923
Substrate
n/a
Meas. Tech.
Factor XIIa assay
IC50
1.50±n/a nM
Citation
 Hicks, JD; McKittrick, BA; Whitehead, BR; Lombardo, M; Han, X; Taylor, JA; Chu, HD; So, S; Orth, P; Wu, Z Factor XIIa inhibitors US Patent  US11014920 Publication Date 5/25/2021 
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:
BDBM498923
Synonyms:
N-{(3S,4R)-1-[N~2~- (2-benzyl-2- azaspiro[4.5]dec-8-yl)- N~6~,N~6~-dimethyl- D-lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]pi- peridin-4-yl}-6- azaspiro[2.5]octane-6- carboxamide | US11014920, Compound 31
Type:
Small organic molecule
Emp. Form.:
C43H65N7O3S
Mol. Mass.:
760.086
SMILES:
CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1 |r,wU:31.34,43.50,wD:7.7,(-9.19,-1.32,;-7.85,-.55,;-7.85,.99,;-6.52,-1.32,;-5.19,-.55,;-3.85,-1.32,;-2.52,-.55,;-1.18,-1.32,;-1.18,-2.86,;.15,-3.63,;.15,-5.17,;1.48,-5.94,;2.82,-5.17,;4.28,-4.69,;5.19,-5.94,;4.28,-7.18,;4.68,-8.67,;3.59,-9.76,;2.1,-9.36,;1.01,-10.45,;1.41,-11.94,;2.9,-12.34,;3.99,-11.25,;2.82,-6.71,;2.82,-3.63,;1.48,-2.86,;.15,-.55,;1.48,-1.32,;.15,.99,;-1.18,1.76,;-1.18,3.3,;.15,4.07,;.15,5.61,;-1.18,6.38,;-2.52,5.61,;-1.18,7.92,;.15,8.69,;.15,10.23,;-1.18,11,;-.41,12.34,;-1.95,12.34,;-2.52,10.23,;-2.52,8.69,;1.48,3.3,;1.48,1.76,;2.82,4.07,;2.82,5.61,;4.15,3.3,;5.48,4.07,;6.82,3.3,;6.82,1.76,;8.28,1.29,;9.19,2.53,;8.28,3.78,)|
Structure:
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