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Compile Data Set for Download or QSAR

Found 530 hits with Last Name = 'ugarte' and Initial = 'a'   
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)
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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'


(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
Show InChI InChI=1S/C26H30N8O5/c1-4-19-21-22(33(3)31-19)25(36)30-23(29-21)18-12-17(6-7-20(18)38-5-2)39-16-8-10-34(11-9-16)26-27-13-15(14-28-26)24(35)32-37/h6-7,12-14,16,37H,4-5,8-11H2,1-3H3,(H,32,35)(H,29,30,36)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | 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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281300
PNG
(CHEMBL4170225)
Show SMILES COc1cc2c(NC3CCN(C)CC3)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)[nH]1
Show InChI InChI=1S/C28H39N5O2/c1-20-7-8-23(29-20)26-18-24(30-21-9-14-32(2)15-10-21)22-17-27(34-3)28(19-25(22)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,21,29H,4-6,9-16H2,1-3H3,(H,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
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
Show InChI InChI=1S/C25H34N6O6S/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)37-5-2)38(35,36)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281305
PNG
(CHEMBL4162206)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)cc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
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n/an/a 0.5n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of 2 to 640 uM SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
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
Show InChI InChI=1S/C27H33N9O6S/c1-4-6-20-22-23(35(3)32-20)26(38)31-24(30-22)19-13-18(7-8-21(19)42-5-2)43(40,41)34-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)33-39/h7-8,13-15,17,34,39H,4-6,9-12H2,1-3H3,(H,33,37)(H,30,31,38)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281305
PNG
(CHEMBL4162206)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)cc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Competitive inhibition of human G9a using 40 to 2560 nM biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281305
PNG
(CHEMBL4162206)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)cc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C31H48N4O2/c1-23(2)35-17-12-25(13-18-35)32-28-21-27(24-10-5-4-6-11-24)33-29-22-31(30(36-3)20-26(28)29)37-19-9-16-34-14-7-8-15-34/h20-25H,4-19H2,1-3H3,(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50088373
PNG
(CHEBI:46295 | 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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50088373
PNG
(CHEBI:46295 | 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 PDE5A (unknown origin)


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
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
Show InChI InChI=1S/C26H28N6O6S/c1-4-6-20-23-24(32(3)29-20)26(34)28-25(27-23)19-15-18(12-13-21(19)38-5-2)39(36,37)31-17-10-7-16(8-11-17)9-14-22(33)30-35/h7-15,31,35H,4-6H2,1-3H3,(H,30,33)(H,27,28,34)/b14-9+
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458485
PNG
(CHEMBL4216635)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)-c1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C24H25N5O4/c1-4-6-18-20-21(29(3)27-18)24(31)26-22(25-20)17-13-16(11-12-19(17)33-5-2)14-7-9-15(10-8-14)23(30)28-32/h7-13,32H,4-6H2,1-3H3,(H,28,30)(H,25,26,31)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'


(Homo sapiens (Human))
BDBM50458479
PNG
(CHEMBL4212186)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(Cc2ccc(s2)C(=O)NO)ccc1OCC
Show InChI InChI=1S/C23H25N5O4S/c1-4-6-16-19-20(28(3)26-16)23(30)25-21(24-19)15-12-13(7-9-17(15)32-5-2)11-14-8-10-18(33-14)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,24,25,30)
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n/an/a 1.40n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin) using FAM-cGMP as substrate by fluorescence assay


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281311
PNG
(CHEMBL4159604)
Show SMILES COc1cc2c(NC3CCN(C)CC3)cc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C29H44N4O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33/h19-23H,3-18H2,1-2H3,(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281304
PNG
(CHEMBL4160008)
Show SMILES CCc1ccc(o1)-c1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Show InChI InChI=1S/C29H40N4O3/c1-4-22-8-9-27(36-22)26-19-24(30-21-10-15-32(2)16-11-21)23-18-28(34-3)29(20-25(23)31-26)35-17-7-14-33-12-5-6-13-33/h8-9,18-21H,4-7,10-17H2,1-3H3,(H,30,31)
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Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
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
Show InChI InChI=1S/C25H35N7O6S/c1-4-7-19-22-23(30(3)28-19)25(34)27-24(26-22)18-16-17(9-10-20(18)38-5-2)39(36,37)32-14-12-31(13-15-32)11-6-8-21(33)29-35/h9-10,16,35H,4-8,11-15H2,1-3H3,(H,29,33)(H,26,27,34)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458502
PNG
(CHEMBL4203481)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(Nc2ccc(cc2)C(=O)NO)ccc1OCC
Show InChI InChI=1S/C24H26N6O4/c1-4-6-18-20-21(30(3)28-18)24(32)27-22(26-20)17-13-16(11-12-19(17)34-5-2)25-15-9-7-14(8-10-15)23(31)29-33/h7-13,25,33H,4-6H2,1-3H3,(H,29,31)(H,26,27,32)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
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
Show InChI InChI=1S/C31H37N7O6S/c1-4-6-25-28-29(36(3)34-25)31(40)33-30(32-28)24-19-23(12-13-26(24)44-5-2)45(42,43)38-17-15-37(16-18-38)20-22-9-7-21(8-10-22)11-14-27(39)35-41/h7-14,19,41H,4-6,15-18,20H2,1-3H3,(H,35,39)(H,32,33,40)/b14-11+
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458500
PNG
(CHEMBL4209220)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)-c1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C24H25N5O4/c1-4-6-20-25-14(3)21-24(31)26-22(27-29(20)21)18-13-17(11-12-19(18)33-5-2)15-7-9-16(10-8-15)23(30)28-32/h7-13,32H,4-6H2,1-3H3,(H,28,30)(H,26,27,31)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50442103
PNG
(CHEMBL2441082)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
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n/an/a<2.5n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'


(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,)|
Show InChI InChI=1S/C22H27N5O4/c1-4-16-18-19(27(3)25-16)22(29)24-20(23-18)15-11-12(6-7-17(15)31-5-2)8-13-9-14(10-13)21(28)26-30/h6-7,11,13-14,30H,4-5,8-10H2,1-3H3,(H,26,28)(H,23,24,29)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458496
PNG
(CHEMBL4214699)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(Cc2ccc(o2)C(=O)NO)ccc1OCC
Show InChI InChI=1S/C23H25N5O5/c1-4-6-16-19-20(28(3)26-16)23(30)25-21(24-19)15-12-13(7-9-17(15)32-5-2)11-14-8-10-18(33-14)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,24,25,30)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281303
PNG
(CHEMBL4171233)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
Show InChI InChI=1S/C30H42N4O3/c1-21(2)34-15-10-23(11-16-34)31-25-19-27(28-9-8-22(3)37-28)32-26-20-30(29(35-4)18-24(25)26)36-17-7-14-33-12-5-6-13-33/h8-9,18-21,23H,5-7,10-17H2,1-4H3,(H,31,32)
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n/an/a 3n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Stromelysin-2


(Homo sapiens (Human))
BDBM50078191
PNG
(CHEMBL3417750)
Show SMILES ONC(=O)C1(CCC2(C1)CCNCC2)S(=O)(=O)c1ccc(Oc2ccc(OC(F)F)cc2)cc1
Show InChI InChI=1S/C23H26F2N2O6S/c24-21(25)33-18-3-1-16(2-4-18)32-17-5-7-19(8-6-17)34(30,31)23(20(28)27-29)10-9-22(15-23)11-13-26-14-12-22/h1-8,21,26,29H,9-15H2,(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458490
PNG
(CHEMBL4217166)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(=O)c1ccc(s1)C(=O)NO
Show InChI InChI=1S/C23H23N5O5S/c1-4-6-14-18-19(28(3)26-14)23(31)25-21(24-18)13-11-12(7-8-15(13)33-5-2)20(29)16-9-10-17(34-16)22(30)27-32/h7-11,32H,4-6H2,1-3H3,(H,27,30)(H,24,25,31)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
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
Show InChI InChI=1S/C26H31N9O6S/c1-4-6-19-21-22(33(3)31-19)25(37)30-23(29-21)18-13-17(7-8-20(18)41-5-2)42(39,40)35-11-9-34(10-12-35)26-27-14-16(15-28-26)24(36)32-38/h7-8,13-15,38H,4-6,9-12H2,1-3H3,(H,32,36)(H,29,30,37)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281296
PNG
(CHEMBL4173626)
Show SMILES CCc1ccc(o1)-c1cc(NC2CCN(CC2)C(C)C)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Show InChI InChI=1S/C31H44N4O3/c1-5-24-9-10-29(38-24)28-20-26(32-23-11-16-35(17-12-23)22(2)3)25-19-30(36-4)31(21-27(25)33-28)37-18-8-15-34-13-6-7-14-34/h9-10,19-23H,5-8,11-18H2,1-4H3,(H,32,33)
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n/an/a 3n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
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
Show InChI InChI=1S/C24H33N7O6S/c1-4-6-18-21-22(29(3)27-18)24(33)26-23(25-21)17-15-16(7-8-19(17)37-5-2)38(35,36)31-13-11-30(12-14-31)10-9-20(32)28-34/h7-8,15,34H,4-6,9-14H2,1-3H3,(H,28,32)(H,25,26,33)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458487
PNG
(CHEMBL4214135)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(Cc2ccc(s2)C(=O)NO)ccc1OCC
Show InChI InChI=1S/C23H25N5O4S/c1-4-6-19-24-13(3)20-23(30)25-21(26-28(19)20)16-12-14(7-9-17(16)32-5-2)11-15-8-10-18(33-15)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,25,26,30)
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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 human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
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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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50078191
PNG
(CHEMBL3417750)
Show SMILES ONC(=O)C1(CCC2(C1)CCNCC2)S(=O)(=O)c1ccc(Oc2ccc(OC(F)F)cc2)cc1
Show InChI InChI=1S/C23H26F2N2O6S/c24-21(25)33-18-3-1-16(2-4-18)32-17-5-7-19(8-6-17)34(30,31)23(20(28)27-29)10-9-22(15-23)11-13-26-14-12-22/h1-8,21,26,29H,9-15H2,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50078196
PNG
(CHEMBL3417745)
Show SMILES ONC(=O)C1(CCC2(C1)CCNCC2)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H25F3N2O6S/c24-23(25,26)34-18-3-1-16(2-4-18)33-17-5-7-19(8-6-17)35(31,32)22(20(29)28-30)10-9-21(15-22)11-13-27-14-12-21/h1-8,27,30H,9-15H2,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
More data for this
Ligand-Target Pair
Stromelysin-2


(Homo sapiens (Human))
BDBM50078196
PNG
(CHEMBL3417745)
Show SMILES ONC(=O)C1(CCC2(C1)CCNCC2)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H25F3N2O6S/c24-23(25,26)34-18-3-1-16(2-4-18)33-17-5-7-19(8-6-17)35(31,32)22(20(29)28-30)10-9-21(15-22)11-13-27-14-12-21/h1-8,27,30H,9-15H2,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
More data for this
Ligand-Target Pair
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
Show InChI InChI=1S/C22H22N6O4/c1-4-15-18-19(28(3)26-15)22(30)25-20(24-18)14-10-12(7-9-17(14)32-5-2)16-8-6-13(11-23-16)21(29)27-31/h6-11,31H,4-5H2,1-3H3,(H,27,29)(H,24,25,30)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
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
Show InChI InChI=1S/C22H22N6O4/c1-4-15-18-19(28(3)26-15)22(30)25-20(24-18)14-10-12(7-9-17(14)32-5-2)13-6-8-16(23-11-13)21(29)27-31/h6-11,31H,4-5H2,1-3H3,(H,27,29)(H,24,25,30)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 4.70n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | 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
BindingDB Entry DOI: 10.7270/Q2KP8448
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
Show InChI InChI=1S/C21H21N5O5/c1-4-13-17-18(26(3)24-13)21(28)23-19(22-17)12-10-11(6-7-15(12)30-5-2)14-8-9-16(31-14)20(27)25-29/h6-10,29H,4-5H2,1-3H3,(H,25,27)(H,22,23,28)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
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
Show InChI InChI=1S/C17H19N5O4/c1-4-11-13-14(22(3)20-11)17(24)19-15(18-13)10-8-9(16(23)21-25)6-7-12(10)26-5-2/h6-8,25H,4-5H2,1-3H3,(H,21,23)(H,18,19,24)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
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
Show InChI InChI=1S/C27H33N9O4/c1-4-6-20-22-23(35(3)33-20)26(38)32-24(31-22)19-13-18(7-8-21(19)40-5-2)30-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)34-39/h7-8,13-15,17,30,39H,4-6,9-12H2,1-3H3,(H,34,37)(H,31,32,38)
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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
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50458482
PNG
(CHEMBL4208487)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(CC2CC(C2)C(=O)NO)ccc1OCC |(23.21,-13.66,;22.75,-12.19,;21.24,-11.86,;20.77,-10.39,;21.69,-9.15,;20.79,-7.9,;21.28,-6.44,;19.32,-8.37,;19.31,-9.91,;17.99,-10.68,;16.66,-9.91,;16.65,-8.37,;17.99,-7.6,;17.99,-6.06,;15.32,-10.68,;15.33,-12.23,;13.99,-13,;13.99,-14.54,;15.32,-15.31,;15.72,-16.79,;17.21,-16.4,;16.81,-14.91,;18.53,-17.17,;19.87,-16.4,;18.53,-18.71,;17.2,-19.47,;12.66,-12.23,;12.66,-10.69,;13.99,-9.92,;13.98,-8.38,;12.65,-7.61,;12.64,-6.07,)|
Show InChI InChI=1S/C23H29N5O4/c1-4-6-19-24-13(3)20-23(30)25-21(26-28(19)20)17-12-14(7-8-18(17)32-5-2)9-15-10-16(11-15)22(29)27-31/h7-8,12,15-16,31H,4-6,9-11H2,1-3H3,(H,27,29)(H,25,26,30)
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n/an/a 5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of PDE5A (unknown origin)


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50078175
PNG
(CHEMBL3417766)
Show SMILES COc1ccc(Oc2ccc(cc2)S(=O)(=O)C2(CCC3(C2)CCN(CC3)C(C)=O)C(=O)NO)cc1
Show InChI InChI=1S/C25H30N2O7S/c1-18(28)27-15-13-24(14-16-27)11-12-25(17-24,23(29)26-30)35(31,32)22-9-7-21(8-10-22)34-20-5-3-19(33-2)4-6-20/h3-10,30H,11-17H2,1-2H3,(H,26,29)
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n/an/a 5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
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 5.5n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC subst...


Eur J Med Chem 150: 506-524 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.005
BindingDB Entry DOI: 10.7270/Q2H134MG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281298
PNG
(CHEMBL4173668)
Show SMILES COc1cc2c(NC3CCN(C)CC3)cc(nc2cc1OCCCN1CCCC1)C1=CCCCC1 |t:33|
Show InChI InChI=1S/C29H42N4O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33/h9,19-21,23H,3-8,10-18H2,1-2H3,(H,30,31)
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n/an/a 6n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281281
PNG
(CHEMBL4163369)
Show SMILES COc1cc2c(NC3CCN(C)CC3)cc(C)nc2cc1OCCCN1CCCC1
Show InChI InChI=1S/C24H36N4O2/c1-18-15-21(26-19-7-12-27(2)13-8-19)20-16-23(29-3)24(17-22(20)25-18)30-14-6-11-28-9-4-5-10-28/h15-17,19H,4-14H2,1-3H3,(H,25,26)
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n/an/a 6n/an/an/an/an/an/a



Universidad de Oviedo-Principado de Asturias

Curated by ChEMBL


Assay Description
Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay


J Med Chem 61: 6518-6545 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01926
BindingDB Entry DOI: 10.7270/Q23X895V
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50078193
PNG
(CHEMBL3417748)
Show SMILES Cc1ccc(Oc2ccc(cc2)S(=O)(=O)C2(CCC3(C2)CCNCC3)C(=O)NO)cc1
Show InChI InChI=1S/C23H28N2O5S/c1-17-2-4-18(5-3-17)30-19-6-8-20(9-7-19)31(28,29)23(21(26)25-27)11-10-22(16-23)12-14-24-15-13-22/h2-9,24,27H,10-16H2,1H3,(H,25,26)
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n/an/a 6n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay


J Med Chem 58: 2465-88 (2015)


Article DOI: 10.1021/jm501940y
BindingDB Entry DOI: 10.7270/Q28C9XXK
More data for this
Ligand-Target Pair
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