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PubMed code 27606546

Compile Data Set for Download or QSAR

Found 218 hits of Enzyme Inhibition Constant Data   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.110n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK-Ac as substrate by fluorescence analysis


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM50196772
PNG
(CHEMBL3936651)
Show SMILES CCOc1ccc(OC2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 0.130n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 cells using cGMP as substrate by malachi...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.330n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC2 expressed in baculovirus infected Sf9 cells using RHKK-Ac as substrate by fluorescence analysis


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196760
PNG
(CHEMBL3954968)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCC(CCC(=O)NO)CC1
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n/an/a 0.5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196765
PNG
(CHEMBL3986487)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NC1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 0.600n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50088373
PNG
(CHEBI:46295 | VARDENAFIL | Vardenafil | cid_110634)
Show SMILES CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
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n/an/a 0.890n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196643
PNG
(CHEMBL3925737)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
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n/an/a 1n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196775
PNG
(CHEMBL3926754)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CCCC(=O)NO)CC1
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n/an/a 2n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196636
PNG
(CHEMBL3899814)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(Cc2ccc(\C=C\C(=O)NO)cc2)CC1
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n/an/a 2n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2.10n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3 (unknown origin)


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2.5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin)


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM50196675
PNG
(CHEMBL3900593)
Show SMILES CCOc1ccc(CC2CC(C2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |(44.14,-3.5,;44.14,-5.04,;45.47,-5.81,;45.47,-7.35,;44.14,-8.12,;44.14,-9.66,;45.49,-10.43,;45.49,-11.97,;46.83,-12.74,;47.23,-14.22,;48.71,-13.81,;48.31,-12.33,;50.05,-14.58,;50.06,-16.12,;51.38,-13.8,;52.72,-14.56,;46.81,-9.66,;46.81,-8.12,;48.14,-7.35,;49.47,-8.11,;50.8,-7.34,;52.25,-7.82,;52.73,-9.28,;54.24,-9.6,;53.16,-6.58,;52.25,-5.34,;52.73,-3.87,;50.8,-5.81,;49.47,-5.03,;49.47,-3.49,;48.14,-5.81,)|
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n/an/a 2.60n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 cells using cGMP as substrate by malachi...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196781
PNG
(CHEMBL3898716)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CCC(=O)NO)CC1
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n/an/a 3n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196669
PNG
(CHEMBL3970984)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 3n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196763
PNG
(CHEMBL3956031)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)-c1ccc(nc1)C(=O)NO
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196642
PNG
(CHEMBL3984639)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)-c1ccc(cn1)C(=O)NO
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 4.90n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKK-Ac as substrate by fluorescence analys...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196774
PNG
(CHEMBL3895860)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)-c1ccc(o1)C(=O)NO
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n/an/a 5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196761
PNG
(CHEMBL3966438)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)C(=O)NO
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University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196637
PNG
(CHEMBL3907730)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(NC2CCN(CC2)c2ncc(cn2)C(=O)NO)ccc1OCC
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University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196729
PNG
(CHEMBL3923840)
Show SMILES CCOc1ccc(CN2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 7n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196672
PNG
(CHEMBL3895838)
Show SMILES CCOc1ccc(CC2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 7n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50196669
PNG
(CHEMBL3970984)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 8n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC subst...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 8.5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14777
PNG
((2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,1...)
Show SMILES [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196770
PNG
(CHEMBL3979179)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N(C)C1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 10n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196772
PNG
(CHEMBL3936651)
Show SMILES CCOc1ccc(OC2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 10n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196671
PNG
(CHEMBL3945565)
Show SMILES CCOc1ccc(OC2CCC(CC2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |(53.45,-22.36,;53.45,-23.9,;54.78,-24.67,;54.78,-26.21,;53.45,-26.98,;53.45,-28.53,;54.8,-29.29,;54.8,-30.83,;56.14,-31.6,;56.14,-33.14,;57.47,-33.9,;58.8,-33.13,;58.8,-31.59,;57.46,-30.82,;60.14,-33.9,;60.14,-35.44,;61.47,-33.13,;62.8,-33.89,;56.12,-28.52,;56.12,-26.98,;57.45,-26.21,;58.78,-26.97,;60.11,-26.21,;61.57,-26.68,;62.04,-28.14,;63.55,-28.46,;62.47,-25.44,;61.57,-24.2,;62.04,-22.73,;60.11,-24.67,;58.78,-23.89,;58.78,-22.35,;57.45,-24.67,)|
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n/an/a 11n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 11n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin)


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196778
PNG
(CHEMBL3894057)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N1CCC2(CCC(C2)C(=O)NO)CC1
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n/an/a 12n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196764
PNG
(CHEMBL3970271)
Show SMILES CCOc1ccc(C[C@H]2CC[C@@H](CC2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |r,wU:8.7,wD:11.14,(2.03,-1.64,;2.03,-3.18,;3.37,-3.95,;3.37,-5.49,;2.04,-6.26,;2.04,-7.81,;3.38,-8.57,;3.39,-10.11,;4.73,-10.88,;6.05,-10.09,;7.38,-10.87,;7.39,-12.41,;6.05,-13.18,;4.72,-12.42,;8.72,-13.18,;8.72,-14.72,;10.05,-12.41,;11.38,-13.18,;4.71,-7.8,;4.7,-6.26,;6.04,-5.49,;7.36,-6.25,;8.69,-5.48,;10.15,-5.96,;10.63,-7.42,;12.13,-7.74,;11.05,-4.72,;10.15,-3.48,;10.63,-2.01,;8.69,-3.95,;7.36,-3.17,;7.36,-1.63,;6.04,-3.95,)|
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n/an/a 13n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196677
PNG
(CHEMBL3932796)
Show SMILES CCOc1ccc(Cc2ccc(CCC(=O)NO)cc2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 13n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 13n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC2 (unknown origin)


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50196729
PNG
(CHEMBL3923840)
Show SMILES CCOc1ccc(CN2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 14n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC subst...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196644
PNG
(CHEMBL3978271)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(NCC2CCN(CC2)c2ncc(cn2)C(=O)NO)ccc1OCC
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n/an/a 17n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196647
PNG
(CHEMBL3901988)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)C1CC(C1)C(=O)NO |(3.28,-32.96,;3.28,-34.5,;4.61,-35.27,;4.61,-36.81,;3.28,-37.58,;3.28,-39.12,;4.63,-39.89,;5.95,-39.11,;5.95,-37.58,;7.28,-36.81,;8.61,-37.57,;9.94,-36.8,;11.4,-37.27,;11.87,-38.74,;13.38,-39.06,;12.3,-36.03,;11.4,-34.79,;11.87,-33.33,;9.94,-35.27,;8.61,-34.49,;8.61,-32.95,;7.28,-35.27,;4.64,-41.43,;3.55,-42.52,;4.65,-43.6,;5.73,-42.51,;4.66,-45.14,;3.33,-45.92,;5.99,-45.91,;7.32,-45.13,)|
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n/an/a 17n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196769
PNG
(CHEMBL3927691)
Show SMILES CCOc1ccc(CC(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 19n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196771
PNG
(CHEMBL3969922)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(NC2CCN(CC2)c2ccc(cc2)C(=O)NO)ccc1OCC
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n/an/a 20n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196773
PNG
(CHEMBL3908767)
Show SMILES CCOc1ccc(cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1)C1CC1C(=O)NO
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n/an/a 20n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196670
PNG
(CHEMBL3898715)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(NC2CCC(CC2)C(=O)NO)ccc1OCC |(28.99,-46.19,;28.51,-44.73,;27.01,-44.41,;26.53,-42.94,;27.43,-41.7,;26.53,-40.46,;27.01,-39,;25.07,-40.94,;25.07,-42.47,;23.75,-43.24,;22.42,-42.48,;22.42,-40.94,;23.75,-40.16,;23.75,-38.62,;21.09,-43.25,;21.09,-44.78,;19.76,-45.56,;19.77,-47.1,;21.11,-47.86,;21.1,-49.4,;22.43,-50.16,;23.77,-49.39,;23.76,-47.85,;22.43,-47.08,;25.1,-50.16,;25.11,-51.7,;26.44,-49.39,;27.77,-50.16,;18.42,-44.79,;18.42,-43.25,;19.75,-42.48,;19.75,-40.94,;18.42,-40.17,;18.41,-38.63,)|
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n/an/a 22n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196673
PNG
(CHEMBL3940720)
Show SMILES CCOc1ccc(C[C@H]2CC[C@H](CC2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |r,wU:8.7,11.14,(15.87,-1.64,;15.87,-3.18,;17.21,-3.95,;17.21,-5.49,;15.87,-6.26,;15.88,-7.81,;17.22,-8.57,;17.23,-10.11,;18.57,-10.88,;19.88,-10.09,;21.22,-10.87,;21.23,-12.41,;19.89,-13.18,;18.56,-12.42,;22.55,-13.18,;22.55,-14.72,;23.89,-12.41,;25.22,-13.18,;18.55,-7.8,;18.54,-6.26,;19.87,-5.49,;21.2,-6.25,;22.53,-5.48,;23.99,-5.96,;24.47,-7.42,;25.97,-7.74,;24.89,-4.72,;23.99,-3.48,;24.47,-2.01,;22.53,-3.95,;21.2,-3.17,;21.2,-1.63,;19.87,-3.95,)|
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n/an/a 22n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196766
PNG
(CHEMBL3974954)
Show SMILES CCOc1ccc(Oc2ccc(cc2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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n/an/a 23n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196777
PNG
(CHEMBL3962991)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N1CCC(CCC(=O)NO)CC1
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n/an/a 24n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50196770
PNG
(CHEMBL3979179)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N(C)C1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 25n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC subst...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 30n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50196637
PNG
(CHEMBL3907730)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(NC2CCN(CC2)c2ncc(cn2)C(=O)NO)ccc1OCC
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n/an/a 31n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus in...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196780
PNG
(CHEMBL3955253)
Show SMILES CCOc1ccc(C[C@H]2C[C@H](C2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |r,wU:8.7,10.12,(57.87,-3.32,;57.87,-4.86,;59.21,-5.63,;59.21,-7.17,;57.88,-7.94,;57.88,-9.48,;59.22,-10.25,;59.23,-11.79,;60.57,-12.55,;62.04,-12.14,;62.45,-13.63,;60.96,-14.03,;63.79,-14.39,;63.79,-15.93,;65.12,-13.61,;66.45,-14.38,;60.55,-9.47,;60.54,-7.94,;61.87,-7.16,;63.2,-7.93,;64.53,-7.16,;65.99,-7.63,;66.47,-9.1,;67.97,-9.42,;66.89,-6.39,;65.99,-5.15,;66.47,-3.69,;64.53,-5.62,;63.2,-4.85,;63.2,-3.31,;61.87,-5.62,)|
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n/an/a 34n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50196669
PNG
(CHEMBL3970984)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ncc(cn1)C(=O)NO
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n/an/a 36n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus in...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50196779
PNG
(CHEMBL3976546)
Show SMILES CCOc1ccc(CC2CCC(CC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |(50.87,-36.7,;50.87,-38.24,;52.21,-39.01,;52.21,-40.55,;50.88,-41.32,;50.88,-42.86,;52.22,-43.63,;52.23,-45.17,;53.57,-45.93,;53.56,-47.47,;54.89,-48.23,;56.23,-47.46,;57.56,-48.23,;58.89,-47.46,;58.89,-45.92,;60.22,-48.23,;61.56,-47.46,;56.22,-45.92,;54.89,-45.15,;53.55,-42.85,;53.54,-41.32,;54.87,-40.55,;56.2,-41.31,;57.53,-40.54,;58.99,-41.01,;59.47,-42.48,;60.97,-42.8,;59.89,-39.77,;58.99,-38.53,;59.47,-37.07,;57.53,-39.01,;56.2,-38.23,;56.2,-36.69,;54.87,-39.01,)|
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n/an/a 38n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected Sf9 cells using cGMP as substrate after 30...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%