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BDBM50180268 CHEMBL3814662

SMILES: O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1

InChI Key: InChIKey=PMQGNBOUOYQTPQ-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 50180268   
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 11A (PDE11A)


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE11A4


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A2


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE8A1


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE7B


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE6AB


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a 0.760n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D2


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE3A


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE2A3


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
Phosphodiesterase 1A (PDE1A)


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE1A


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair