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BDBM50398649 CHEMBL2178115

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

InChI Key: InChIKey=NGJKWXIPEUHCJA-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50398649   
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
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to human PDE5A1 catalytic domain (535 to 860 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate aft...


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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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
Binding affinity to PDE7A1 catalytic domain (130 to 482 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counte...


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 4D (PDE4D)


(Homo sapiens (Human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a 1.57E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to PDE4D2 catalytic domain (86 to 413 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 m...


J Med Chem 55: 8549-58 (2012)

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


(Homo sapiens (human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to PDE3A (679 to 1087 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counter


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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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
Binding affinity to PDE8A1 catalytic domain (480 to 820 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counte...


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 1


(Homo sapiens (human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to PDE1B catalytic domain (1 to 516 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counter


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a 21n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 ...


J Med Chem 55: 8549-58 (2012)

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


(Homo sapiens (Human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A2 catalytic domain (448 to 789 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate af...


J Med Chem 55: 8549-58 (2012)

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


(Homo sapiens (Human))
BDBM50398649
PNG
(CHEMBL2178115)
Show SMILES COc1ccc(NC(=O)C(C)Nc2nc3n(ncc3c(=O)[nH]2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/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)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Binding affinity to PDE2A (580 to 941 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counter


J Med Chem 55: 8549-58 (2012)

More data for this
Ligand-Target Pair