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BDBM50380635 CHEMBL2017059

SMILES: COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCOCC4)c3-c2cc1OC

InChI Key: InChIKey=CYERGDRLLOCHQC-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50380635   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50380635
PNG
(CHEMBL2017059)
Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCOCC4)c3-c2cc1OC
Show InChI InChI=1S/C21H22N4O4S/c1-27-15-9-13-3-4-25-12-23-18(19(25)14(13)10-16(15)28-2)17-11-22-20(30-17)21(26)24-5-7-29-8-6-24/h9-12H,3-8H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay


Bioorg Med Chem Lett 22: 2585-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5
More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (Human))
BDBM50380635
PNG
(CHEMBL2017059)
Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCOCC4)c3-c2cc1OC
Show InChI InChI=1S/C21H22N4O4S/c1-27-15-9-13-3-4-25-12-23-18(19(25)14(13)10-16(15)28-2)17-11-22-20(30-17)21(26)24-5-7-29-8-6-24/h9-12H,3-8H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
99n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay


Bioorg Med Chem Lett 22: 2585-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50380635
PNG
(CHEMBL2017059)
Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCOCC4)c3-c2cc1OC
Show InChI InChI=1S/C21H22N4O4S/c1-27-15-9-13-3-4-25-12-23-18(19(25)14(13)10-16(15)28-2)17-11-22-20(30-17)21(26)24-5-7-29-8-6-24/h9-12H,3-8H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
613n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay


Bioorg Med Chem Lett 22: 2585-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5
More data for this
Ligand-Target Pair