Reaction Details Report a problem with these data
Target
cGMP-dependent 3',5'-cyclic phosphodiesterase
Ligand
BDBM50263733
Substrate
n/a
Meas. Tech.
ChEMBL_1698247 (CHEMBL4049137)
IC50
0.160000±n/a nM
Citation
 Obach, RS; Walker, GS; Sharma, R; Jenkinson, S; Tran, TP; Stepan, AF Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors. J Med Chem 61:3626-3640 (2018) [PubMed]  Article 
Target
Name:
cGMP-dependent 3',5'-cyclic phosphodiesterase
Synonyms:
CGS-PDE | Cyclic GMP-stimulated phosphodiesterase | Homo sapiens phosphodiesterase 2A (PDE2A) | NM_002599 | PDE2A | PDE2A_HUMAN | cGSPDE
Type:
Enzyme Catalytic Domain
Mol. Mass.:
105691.58
Organism:
Homo sapiens (Human)
Description:
O00408
Residue:
941
Sequence:
MGQACGHSILCRSQQYPAARPAEPRGQQVFLKPDEPPPPPQPCADSLQDALLSLGSVIDISGLQRAVKEALSAVLPRVETVYTYLLDGESQLVCEDPPHELPQEGKVREAIISQKRLGCNGLGFSDLPGKPLARLVAPLAPDTQVLVMPLADKEAGAVAAVILVHCGQLSDNEEWSLQAVEKHTLVALRRVQVLQQRGPREAPRAVQNPPEGTAEDQKGGAAYTDRDRKILQLCGELYDLDASSLQLKVLQYLQQETRASRCCLLLVSEDNLQLSCKVIGDKVLGEEVSFPLTGCLGQVVEDKKSIQLKDLTSEDVQQLQSMLGCELQAMLCVPVISRATDQVVALACAFNKLEGDLFTDEDEHVIQHCFHYTSTVLTSTLAFQKEQKLKCECQALLQVAKNLFTHLDDVSVLLQEIITEARNLSNAEICSVFLLDQNELVAKVFDGGVVDDESYEIRIPADQGIAGHVATTGQILNIPDAYAHPLFYRGVDDSTGFRTRNILCFPIKNENQEVIGVAELVNKINGPWFSKFDEDLATAFSIYCGISIAHSLLYKKVNEAQYRSHLANEMMMYHMKVSDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDEEYEVPDLDGTRAPINGCCSLDAE
  
Inhibitor
Name:
BDBM50263733
Synonyms:
CHEMBL4077126
Type:
Small organic molecule
Emp. Form.:
C20H19F3N6O
Mol. Mass.:
416.3997
SMILES:
Cc1nn(C)c(c1-c1nc(C)c2n1nc(C)[nH]c2=O)-c1ccc(c(C)c1)C(F)(F)F |(23.41,-12.38,;22.16,-13.28,;22.15,-14.82,;20.68,-15.29,;20.21,-16.76,;19.79,-14.04,;20.69,-12.8,;20.22,-11.33,;21.13,-10.09,;20.23,-8.84,;20.71,-7.38,;18.76,-9.32,;18.75,-10.85,;17.42,-11.62,;16.09,-10.85,;14.75,-11.61,;16.1,-9.3,;17.43,-8.54,;17.44,-7,;18.24,-14.04,;17.48,-12.71,;15.94,-12.7,;15.16,-14.03,;15.94,-15.36,;15.15,-16.7,;17.47,-15.37,;13.62,-14.02,;13.61,-15.56,;12.28,-14.78,;12.86,-12.69,)|
Structure:
Search PDB for entries with ligand similarity: