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BDBM50223646 CHEMBL418848

SMILES: COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1

InChI Key: InChIKey=TYXDVWFULHZGTB-QFIPXVFZSA-N

Data: 6 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 6 hits for monomerid = 50223646   
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 4


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB

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PC sid
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Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 14: 3303-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.067
BindingDB Entry DOI: 10.7270/Q2028R0F
More data for this
Ligand-Target Pair
Phosphodiesterase 1


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB
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KEGG

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Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 1


Bioorg Med Chem Lett 14: 3303-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.067
BindingDB Entry DOI: 10.7270/Q2028R0F
More data for this
Ligand-Target Pair
Phosphodiesterase, PDE1/PDE5


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB

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antibodypedia
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antibodypedia
antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.61E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the guinea pig trachea.


J Med Chem 43: 4850-67 (2000)


Article DOI: 10.1021/jm000315p
BindingDB Entry DOI: 10.7270/Q25M68FS
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB
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UniChem

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Article
PubMed
n/an/a 4.08E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta


J Med Chem 43: 4850-67 (2000)


Article DOI: 10.1021/jm000315p
BindingDB Entry DOI: 10.7270/Q25M68FS
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell line.


J Med Chem 43: 4850-67 (2000)


Article DOI: 10.1021/jm000315p
BindingDB Entry DOI: 10.7270/Q25M68FS
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50223646
PNG
(CHEMBL418848)
Show SMILES COc1cc2CCN3c2c(c1)C(=N[C@@H](NC(=O)c1ccncc1)C3=O)c1ccccc1 |c:13|
Show InChI InChI=1S/C24H20N4O3/c1-31-18-13-17-9-12-28-21(17)19(14-18)20(15-5-3-2-4-6-15)26-22(24(28)30)27-23(29)16-7-10-25-11-8-16/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.10E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 3


Bioorg Med Chem Lett 14: 3303-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.067
BindingDB Entry DOI: 10.7270/Q2028R0F
More data for this
Ligand-Target Pair