Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM476434
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
0.700±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:
BDBM476434
Synonyms:
2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-D-lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 90
Type:
Small organic molecule
Emp. Form.:
C41H55ClN6O4S
Mol. Mass.:
763.431
SMILES:
CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,wD:7.7,(-9.19,-.65,;-7.85,.12,;-7.85,1.66,;-6.52,-.65,;-5.19,.12,;-3.85,-.65,;-2.52,.12,;-1.18,-.65,;-1.18,-2.19,;.15,-2.96,;.15,-4.5,;1.48,-5.27,;2.82,-4.5,;4.28,-4.02,;5.19,-5.27,;4.28,-6.52,;4.68,-8,;3.59,-9.09,;2.1,-8.69,;1.01,-9.78,;1.41,-11.27,;2.9,-11.67,;3.99,-10.58,;2.82,-6.04,;2.82,-2.96,;1.48,-2.19,;.15,.12,;1.48,-.65,;.15,1.66,;-1.18,2.43,;-1.18,3.97,;.15,4.74,;1.48,3.97,;1.48,2.43,;2.82,1.66,;2.82,.12,;4.15,2.43,;5.48,1.66,;6.82,2.43,;6.82,3.97,;8.28,4.45,;9.19,3.2,;8.28,1.95,;.15,6.28,;1.48,7.05,;-1.18,7.05,;-1.18,8.59,;.15,9.36,;.15,10.9,;-1.18,11.67,;-2.52,10.9,;-2.52,9.36,;-3.85,8.59,)|
Structure:
Search PDB for entries with ligand similarity: