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BDBM50034641 CHEMBL3360415

SMILES: COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1

InChI Key: InChIKey=UBBCZBKJYNXHGT-GFCCVEGCSA-N

Data: 8 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 8 hits for monomerid = 50034641   
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))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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PubMed
n/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Phosphodiesterase 1


(Homo sapiens (human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 473n/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)

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


(Homo sapiens (human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 91n/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)

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


(Homo sapiens (human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 3.32E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE3A 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)

More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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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)

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


(Homo sapiens (Human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 6.90E+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)

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


(Homo sapiens (Human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of PDE2A3 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)

More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50034641
PNG
(CHEMBL3360415)
Show SMILES COc1ccc(NC(=O)[C@@H](C)Nc2nc3n(ncc3c(=O)[nH]2)C2CCCC2)cc1
Show InChI InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
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n/an/a 1.80E+3n/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)

More data for this
Ligand-Target Pair