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BDBM50362709 CHEMBL1939782

SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1

InChI Key: InChIKey=LRBQTFPUUPFJQW-UHFFFAOYSA-N

Data: 2 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50362709   
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))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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PC sid
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Article
PubMed
11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)

More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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Article
PubMed
n/an/a 858n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CK1delta


Bioorg Med Chem Lett 22: 1019-22 (2012)

More data for this
Ligand-Target Pair