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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50040599   
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 4D


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 31n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 47n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 53n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 64n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 74n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396782
PNG
(CHEMBL2172731)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccccc2)cc1OC
Show InChI InChI=1S/C17H18N2O3/c1-19(17(20)14-7-5-4-6-8-14)18-12-13-9-10-15(21-2)16(11-13)22-3/h4-12H,1-3H3/b18-12+
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n/an/a 140n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 159n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 162n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
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 162n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 206n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(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 231n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 231n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 505n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 622n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
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 622n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14769
PNG
(6-(3,4-Dimethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-...)
Show SMILES COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1
Show InChI InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
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n/an/a 800n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(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 3.69E+3n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 3.69E+3n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair