BindingDB logo
myBDB logout

BDBM50397838 CHEMBL2179105::US10513524, Reference compound disclosed in WO2008/139293

SMILES: C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1

InChI Key: InChIKey=IWXUVYOOUMLUTQ-CZUORRHYSA-N

Data: 9 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 9 hits for monomerid = 50397838   
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))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDE5


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.39E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 8.30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDE8B


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 2.50E+3n/an/an/an/an/an/a



H. LUNDBECK A/S

US Patent


Assay Description
PDE1 assays were performed as follows: the assays was performed in 60 μL samples containing a fixed amount of the PDE1 enzym1 (sufficient to con...


US Patent US10513524 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SNW
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C isoform 1


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDE4C


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDE3A


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 70n/an/an/an/an/an/a



H. LUNDBECK A/S

US Patent


Assay Description
A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (...


US Patent US10513524 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105 | US10513524, Reference compound di...)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDE7B


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair