Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM476392
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
20.3±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:
BDBM476392
Synonyms:
2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-D-lysyl]-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 48 | US10875851, Example 49
Type:
Small organic molecule
Emp. Form.:
C39H51ClN6O4S
Mol. Mass.:
735.378
SMILES:
NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:31.35,wD:5.5,(-8.52,.12,;-7.19,-.65,;-5.85,.12,;-4.52,-.65,;-3.19,.12,;-1.85,-.65,;-1.85,-2.19,;-.52,-2.96,;-.52,-4.5,;.82,-5.27,;2.15,-4.5,;3.61,-4.02,;4.52,-5.27,;3.61,-6.52,;4.01,-8,;2.92,-9.09,;1.44,-8.69,;.35,-9.78,;.75,-11.27,;2.23,-11.67,;3.32,-10.58,;2.15,-6.04,;2.15,-2.96,;.82,-2.19,;-.52,.12,;.82,-.65,;-.52,1.66,;-1.85,2.43,;-1.85,3.97,;-.52,4.74,;.82,3.97,;.82,2.43,;2.15,1.66,;2.15,.12,;3.48,2.43,;4.82,1.66,;6.15,2.43,;7.62,1.95,;8.52,3.2,;7.62,4.45,;6.15,3.97,;-.52,6.28,;.82,7.05,;-1.85,7.05,;-1.85,8.59,;-.52,9.36,;-.52,10.9,;-1.85,11.67,;-3.19,10.9,;-3.19,9.36,;-4.52,8.59,)|
Structure:
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