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BDBM98891 US8497265, 217::US8497265, 239

SMILES: OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1

InChI Key: InChIKey=VIXNRMUNIQTMQR-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 98891   
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 Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 2.30n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).


US Patent US8497265 (2013)


BindingDB Entry DOI: 10.7270/Q2VD6X39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 23.3n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).


US Patent US8497265 (2013)


BindingDB Entry DOI: 10.7270/Q2VD6X39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE11A4 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 8.04E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A2 using FAM-cGMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 1.08E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D2 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A using FAM-cGMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE8A1 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM98891
PNG
(US8497265, 217 | US8497265, 239)
Show SMILES OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2ccccc2n1
Show InChI InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
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n/an/a 1.17E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay


Bioorg Med Chem 22: 6570-85 (2015)


Article DOI: 10.1016/j.bmc.2014.10.013
BindingDB Entry DOI: 10.7270/Q2RB766Q
More data for this
Ligand-Target Pair