Reaction Details  Report a problem with these data
Target
cGMP-dependent 3',5'-cyclic phosphodiesterase
Ligand
BDBM130953
Substrate
n/a
Meas. Tech.
ChEMBL_1667258 (CHEMBL4017054)
IC50
8.9±n/a nM
Citation
 Helal, CJ; Arnold, EP; Boyden, TL; Chang, C; Chappie, TA; Fennell, KF; Forman, MD; Hajos, M; Harms, JF; Hoffman, WE; Humphrey, JM; Kang, Z; Kleiman, RJ; Kormos, BL; Lee, CW; Lu, J; Maklad, N; McDowell, L; Mente, S; O'Connor, RE; Pandit, J; Piotrowski, M; Schmidt, AW; Schmidt, CJ; Ueno, H; Verhoest, PR; Yang, EX Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J Med Chem 60:5673-5698 (2017) [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:
BDBM130953
Synonyms:
US8829010, 4
Type:
Small organic molecule
Emp. Form.:
C19H17F3N8
Mol. Mass.:
414.3871
SMILES:
Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: