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Target
Coagulation factor XII
Ligand
BDBM476430
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
16.0±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:
BDBM476430
Synonyms:
3-(aminomethyl)phenyl (3S)-4-[N2-(2- benzyl-2-azaspiro[4.5]dec-8-yl)-N6- (methylsulfonyl)-D-lysyl]-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 86
Type:
Small organic molecule
Emp. Form.:
C41H57N7O6S2
Mol. Mass.:
808.065
SMILES:
CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CNC(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc(CN)c1 |r,wU:35.39,wD:9.9,(-9.85,-4,;-8.52,-3.23,;-7.75,-4.56,;-9.29,-1.89,;-7.19,-2.46,;-5.85,-3.23,;-4.52,-2.46,;-3.19,-3.23,;-1.85,-2.46,;-.52,-3.23,;-.52,-4.77,;.82,-5.54,;.82,-7.08,;2.15,-7.85,;3.48,-7.08,;3.48,-8.62,;4.95,-9.09,;5.85,-7.85,;7.34,-7.45,;7.74,-5.96,;9.23,-5.56,;9.62,-4.07,;8.54,-2.99,;7.05,-3.38,;6.65,-4.87,;4.95,-6.6,;3.48,-5.54,;2.15,-4.77,;.82,-2.46,;2.15,-3.23,;.82,-.92,;-.52,-.15,;-.52,1.39,;.82,2.16,;2.15,1.39,;2.15,-.15,;3.48,-.92,;3.48,-2.46,;4.82,-.15,;6.15,-.92,;7.48,-.15,;7.48,1.39,;8.95,1.87,;9.85,.62,;8.95,-.62,;.82,3.7,;2.15,4.47,;-.52,4.47,;-.52,6.01,;.82,6.78,;.82,8.32,;-.52,9.09,;-1.85,8.32,;-3.19,9.09,;-4.52,8.32,;-1.85,6.78,)|
Structure:
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