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BDBM50034647 CHEMBL3360412

SMILES: COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1

InChI Key: InChIKey=NGJKWXIPEUHCJA-STGVRZAANA-N

Data: 6 IC50

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 6 hits for monomerid = 50034647   
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
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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n/an/a 3.70E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE10A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysi...


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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n/an/a 5.12E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE7A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE8A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50034647
PNG
(CHEMBL3360412)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1/C21H19ClN6O3/c1-12(19(29)25-13-7-9-14(31-2)10-8-13)24-21-26-18-15(20(30)27-21)11-23-28(18)17-6-4-3-5-16(17)22/h3-12H,1-2H3,(H,25,29)(H2,24,26,27,30)/t12-/s2
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n/an/a 141n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis


J Med Chem 57: 10304-13 (2014)


Article DOI: 10.1021/jm500836h
BindingDB Entry DOI: 10.7270/Q28P624W
More data for this
Ligand-Target Pair