Reaction Details Report a problem with these data
Target
cGMP-dependent 3',5'-cyclic phosphodiesterase
Ligand
BDBM50263791
Substrate
n/a
Meas. Tech.
ChEMBL_1729499 (CHEMBL4144777)
IC50
0.400000±n/a nM
Citation
 Stepan, AF; Tran, TP; Helal, CJ; Brown, MS; Chang, C; O'Connor, RE; De Vivo, M; Doran, SD; Fisher, EL; Jenkinson, S; Karanian, D; Kormos, BL; Sharma, R; Walker, GS; Wright, AS; Yang, EX; Brodney, MA; Wager, TT; Verhoest, PR; Obach, RS Late-Stage Microsomal Oxidation Reduces Drug-Drug Interaction and Identifies Phosphodiesterase 2A Inhibitor PF-06815189. ACS Med Chem Lett 9:68-72 (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:
BDBM50263791
Synonyms:
CHEMBL4062397
Type:
Small organic molecule
Emp. Form.:
C19H17F3N6O2
Mol. Mass.:
418.3725
SMILES:
Cc1nn(C)c(c1-c1nc(CO)c2n1nc(C)[nH]c2=O)-c1ccc(cc1)C(F)(F)F |(22.28,-12.54,;21.03,-13.44,;21.02,-14.98,;19.55,-15.45,;19.07,-16.91,;18.65,-14.2,;19.56,-12.96,;19.08,-11.49,;19.99,-10.25,;19.09,-9,;19.57,-7.53,;21.07,-7.21,;17.62,-9.47,;17.62,-11.01,;16.28,-11.78,;14.95,-11.01,;13.61,-11.77,;14.96,-9.46,;16.29,-8.7,;16.3,-7.15,;17.11,-14.2,;16.33,-15.53,;14.8,-15.53,;14.02,-14.19,;14.8,-12.86,;16.34,-12.87,;12.47,-14.18,;12.47,-15.72,;11.14,-14.94,;11.72,-12.85,)|
Structure:
Search PDB for entries with ligand similarity: