Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM498910
Substrate
n/a
Meas. Tech.
Factor XIIa assay
IC50
29.2±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:
BDBM498910
Synonyms:
N-{(3S,4R)-1-[N~2~- (2-benzyl-2- azaspiro[4.5]dec-8-yl)- N~6~-(methylsulfonyl)- D-lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]pi- peridin-4-yl}-6- azaspiro[2.5]octane-6- carboxamide | US11014920, Compound 18
Type:
Small organic molecule
Emp. Form.:
C42H63N7O5S2
Mol. Mass.:
810.124
SMILES:
CS(=O)(=O)NCCCC[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:33.36,45.52,wD:9.9,(-9.85,-.55,;-8.52,-1.32,;-9.29,-2.65,;-7.75,-2.65,;-7.19,-.55,;-5.85,-1.32,;-4.52,-.55,;-3.19,-1.32,;-1.85,-.55,;-.52,-1.32,;-.52,-2.86,;.82,-3.63,;.82,-5.17,;2.15,-5.94,;3.48,-5.17,;4.95,-4.69,;5.85,-5.94,;4.95,-7.18,;5.35,-8.67,;4.26,-9.76,;2.77,-9.36,;1.68,-10.45,;2.08,-11.94,;3.57,-12.34,;4.66,-11.25,;3.48,-6.71,;3.48,-3.63,;2.15,-2.86,;.82,-.55,;2.15,-1.32,;.82,.99,;-.52,1.76,;-.52,3.3,;.82,4.07,;.82,5.61,;-.52,6.38,;-1.85,5.61,;-.52,7.92,;.82,8.69,;.82,10.23,;-.52,11,;.25,12.34,;-1.29,12.34,;-1.85,10.23,;-1.85,8.69,;2.15,3.3,;2.15,1.76,;3.48,4.07,;3.48,5.61,;4.82,3.3,;6.15,4.07,;7.48,3.3,;7.48,1.76,;8.95,1.29,;9.85,2.53,;8.95,3.78,)|
Structure:
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