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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50043995   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(RAT)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 5.70n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4B


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 5.90n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4A


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 6.40n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4D


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(RAT)
BDBM50450772
PNG
(CHEMBL322092)
Show SMILES COc1cccc(COc2cc(cc(c2)C(O)=O)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C31H33NO7/c1-36-26-9-5-6-20(12-26)19-38-27-14-22(31(34)35)13-24(17-27)32-18-23(16-30(32)33)21-10-11-28(37-2)29(15-21)39-25-7-3-4-8-25/h5-6,9-15,17,23,25H,3-4,7-8,16,18-19H2,1-2H3,(H,34,35)
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n/an/a 7.70n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4B


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50450772
PNG
(CHEMBL322092)
Show SMILES COc1cccc(COc2cc(cc(c2)C(O)=O)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C31H33NO7/c1-36-26-9-5-6-20(12-26)19-38-27-14-22(31(34)35)13-24(17-27)32-18-23(16-30(32)33)21-10-11-28(37-2)29(15-21)39-25-7-3-4-8-25/h5-6,9-15,17,23,25H,3-4,7-8,16,18-19H2,1-2H3,(H,34,35)
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n/an/a 7.90n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4A


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50450772
PNG
(CHEMBL322092)
Show SMILES COc1cccc(COc2cc(cc(c2)C(O)=O)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C31H33NO7/c1-36-26-9-5-6-20(12-26)19-38-27-14-22(31(34)35)13-24(17-27)32-18-23(16-30(32)33)21-10-11-28(37-2)29(15-21)39-25-7-3-4-8-25/h5-6,9-15,17,23,25H,3-4,7-8,16,18-19H2,1-2H3,(H,34,35)
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n/an/a 7.90n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4D


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50450770
PNG
(CHEMBL320307)
Show SMILES COc1cccc(COc2cccc(c2)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C30H33NO5/c1-33-26-11-5-7-21(15-26)20-35-27-12-6-8-24(18-27)31-19-23(17-30(31)32)22-13-14-28(34-2)29(16-22)36-25-9-3-4-10-25/h5-8,11-16,18,23,25H,3-4,9-10,17,19-20H2,1-2H3
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n/an/a 7.94n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4D


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50450770
PNG
(CHEMBL320307)
Show SMILES COc1cccc(COc2cccc(c2)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C30H33NO5/c1-33-26-11-5-7-21(15-26)20-35-27-12-6-8-24(18-27)31-19-23(17-30(31)32)22-13-14-28(34-2)29(16-22)36-25-9-3-4-10-25/h5-8,11-16,18,23,25H,3-4,9-10,17,19-20H2,1-2H3
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n/an/a 8.20n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4A


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(RAT)
BDBM50450771
PNG
(CHEMBL326655)
Show SMILES COc1cccc(COc2cc(cc(c2)C(=O)NN(C)C)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C33H39N3O6/c1-35(2)34-33(38)24-15-26(19-29(16-24)41-21-22-8-7-11-28(14-22)39-3)36-20-25(18-32(36)37)23-12-13-30(40-4)31(17-23)42-27-9-5-6-10-27/h7-8,11-17,19,25,27H,5-6,9-10,18,20-21H2,1-4H3,(H,34,38)
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n/an/a 8.30n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4B


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50450771
PNG
(CHEMBL326655)
Show SMILES COc1cccc(COc2cc(cc(c2)C(=O)NN(C)C)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C33H39N3O6/c1-35(2)34-33(38)24-15-26(19-29(16-24)41-21-22-8-7-11-28(14-22)39-3)36-20-25(18-32(36)37)23-12-13-30(40-4)31(17-23)42-27-9-5-6-10-27/h7-8,11-17,19,25,27H,5-6,9-10,18,20-21H2,1-4H3,(H,34,38)
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n/an/a 8.60n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4A


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(RAT)
BDBM50450770
PNG
(CHEMBL320307)
Show SMILES COc1cccc(COc2cccc(c2)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C30H33NO5/c1-33-26-11-5-7-21(15-26)20-35-27-12-6-8-24(18-27)31-19-23(17-30(31)32)22-13-14-28(34-2)29(16-22)36-25-9-3-4-10-25/h5-8,11-16,18,23,25H,3-4,9-10,17,19-20H2,1-2H3
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n/an/a 8.60n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4B


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50450771
PNG
(CHEMBL326655)
Show SMILES COc1cccc(COc2cc(cc(c2)C(=O)NN(C)C)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C33H39N3O6/c1-35(2)34-33(38)24-15-26(19-29(16-24)41-21-22-8-7-11-28(14-22)39-3)36-20-25(18-32(36)37)23-12-13-30(40-4)31(17-23)42-27-9-5-6-10-27/h7-8,11-17,19,25,27H,5-6,9-10,18,20-21H2,1-4H3,(H,34,38)
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n/an/a 8.80n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 4D


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 3


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM50450772
PNG
(CHEMBL322092)
Show SMILES COc1cccc(COc2cc(cc(c2)C(O)=O)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C31H33NO7/c1-36-26-9-5-6-20(12-26)19-38-27-14-22(31(34)35)13-24(17-27)32-18-23(16-30(32)33)21-10-11-28(37-2)29(15-21)39-25-7-3-4-8-25/h5-6,9-15,17,23,25H,3-4,7-8,16,18-19H2,1-2H3,(H,34,35)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 3


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM50450771
PNG
(CHEMBL326655)
Show SMILES COc1cccc(COc2cc(cc(c2)C(=O)NN(C)C)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C33H39N3O6/c1-35(2)34-33(38)24-15-26(19-29(16-24)41-21-22-8-7-11-28(14-22)39-3)36-20-25(18-32(36)37)23-12-13-30(40-4)31(17-23)42-27-9-5-6-10-27/h7-8,11-17,19,25,27H,5-6,9-10,18,20-21H2,1-4H3,(H,34,38)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 3


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM50450770
PNG
(CHEMBL320307)
Show SMILES COc1cccc(COc2cccc(c2)N2CC(CC2=O)c2ccc(OC)c(OC3CCCC3)c2)c1
Show InChI InChI=1S/C30H33NO5/c1-33-26-11-5-7-21(15-26)20-35-27-12-6-8-24(18-27)31-19-23(17-30(31)32)22-13-14-28(34-2)29(16-22)36-25-9-3-4-10-25/h5-8,11-16,18,23,25H,3-4,9-10,17,19-20H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase (PDE) 3


Bioorg Med Chem Lett 8: 3229-34 (1999)


BindingDB Entry DOI: 10.7270/Q2ZS2Z11
More data for this
Ligand-Target Pair