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BDBM50362035 CHEMBL1939914

SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1

InChI Key: InChIKey=UBGXXNXAPLUDQK-UHFFFAOYSA-N

Data: 10 KI

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 10 hits for monomerid = 50362035   
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))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

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


(Homo sapiens (Human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE2A by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE8A1 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 1A (PDE1A)


(Homo sapiens (Human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE1A3 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE9A1 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE3A by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE4B2 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE7A1 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
1.06E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE5A1 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM50362035
PNG
(CHEMBL1939914)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
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PubMed
1.46E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cAMP from PDE11A3 by competitive binding assay


Bioorg Med Chem Lett 22: 235-9 (2011)

More data for this
Ligand-Target Pair