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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'cGMP-specific 3',5'-cyclic phosphodiesterase' and Ligand = 'BDBM50525060'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50525060
PNG
(CHEMBL4462192)
Show SMILES CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
Show InChI InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 0.620n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by sc...


J Med Chem 62: 4979-4990 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00123
BindingDB Entry DOI: 10.7270/Q2T72MWB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50525060
PNG
(CHEMBL4462192)
Show SMILES CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
Show InChI InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 82n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 DE3 Rosetta2 pLysS cells asses...


J Med Chem 62: 4979-4990 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00123
BindingDB Entry DOI: 10.7270/Q2T72MWB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)