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Compile Data Set for Download or QSAR

Found 179 hits with Last Name = 'selvaraj' and Initial = 'm'   
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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 10n/an/an/an/a8.025



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...

Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349504
PNG
(CHEMBL1808644)
Show SMILES ONC(=O)\C=C\c1ccc2CN(CCc3c[nH]c4ccccc34)Cc2c1
Show InChI InChI=1S/C21H21N3O2/c25-21(23-26)8-6-15-5-7-17-13-24(14-18(17)11-15)10-9-16-12-22-20-4-2-1-3-19(16)20/h1-8,11-12,22,26H,9-10,13-14H2,(H,23,25)/b8-6+
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349485
PNG
(CHEMBL1808625)
Show SMILES Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C22H21N3O3/c1-14-19(18-4-2-3-5-20(18)23-14)11-22(27)25-12-16-8-6-15(10-17(16)13-25)7-9-21(26)24-28/h2-10,23,28H,11-13H2,1H3,(H,24,26)/b9-7+
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50314631
PNG
(CHEMBL1088949 | N-hydroxy-3-(2-(2-(2-methyl-1H-ind...)
Show SMILES Cc1[nH]c2ccccc2c1CCN1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C22H23N3O2/c1-15-19(20-4-2-3-5-21(20)23-15)10-11-25-13-17-8-6-16(12-18(17)14-25)7-9-22(26)24-27/h2-9,12,23,27H,10-11,13-14H2,1H3,(H,24,26)/b9-7+
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n/an/a 26n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349500
PNG
(CHEMBL1808640)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C18H18N2O5S/c1-25-16-5-7-17(8-6-16)26(23,24)20-11-14-4-2-13(10-15(14)12-20)3-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)/b9-3+
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n/an/a 35n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349495
PNG
(CHEMBL1808635)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C18H18N2O4S/c1-13-2-7-17(8-3-13)25(23,24)20-11-15-6-4-14(10-16(15)12-20)5-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)/b9-5+
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n/an/a 47n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349496
PNG
(CHEMBL1808636)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C18H18N2O4S/c1-13-3-2-4-17(9-13)25(23,24)20-11-15-7-5-14(10-16(15)12-20)6-8-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)/b8-6+
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n/an/a 62n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
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 77n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349505
PNG
(CHEMBL1808645)
Show SMILES ONC(=O)\C=C\c1ccc2CN(CCc3cnn4ccccc34)Cc2c1
Show InChI InChI=1S/C20H20N4O2/c25-20(22-26)7-5-15-4-6-17-13-23(14-18(17)11-15)10-8-16-12-21-24-9-2-1-3-19(16)24/h1-7,9,11-12,26H,8,10,13-14H2,(H,22,25)/b7-5+
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n/an/a 78n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349491
PNG
(CHEMBL1808631)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C15H14N2O4S2/c18-14(16-19)6-4-11-3-5-12-9-17(10-13(12)8-11)23(20,21)15-2-1-7-22-15/h1-8,19H,9-10H2,(H,16,18)/b6-4+
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n/an/a 89n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349501
PNG
(CHEMBL1808641)
Show SMILES COc1cccc(c1)S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C18H18N2O5S/c1-25-16-3-2-4-17(10-16)26(23,24)20-11-14-7-5-13(9-15(14)12-20)6-8-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)/b8-6+
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n/an/a 92n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349503
PNG
(CHEMBL1808643)
Show SMILES ONC(=O)\C=C\c1ccc2CN(CCC3CCCCC3)Cc2c1
Show InChI InChI=1S/C19H26N2O2/c22-19(20-23)9-7-16-6-8-17-13-21(14-18(17)12-16)11-10-15-4-2-1-3-5-15/h6-9,12,15,23H,1-5,10-11,13-14H2,(H,20,22)/b9-7+
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n/an/a 100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349489
PNG
(CHEMBL1808629)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C18H18N2O4S/c21-18(19-22)9-7-14-6-8-16-11-20(12-17(16)10-14)25(23,24)13-15-4-2-1-3-5-15/h1-10,22H,11-13H2,(H,19,21)/b9-7+
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349497
PNG
(CHEMBL1808637)
Show SMILES Cc1ccccc1S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C18H18N2O4S/c1-13-4-2-3-5-17(13)25(23,24)20-11-15-8-6-14(10-16(15)12-20)7-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)/b9-7+
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n/an/a 130n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349484
PNG
(CHEMBL1808624)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C19H18N2O3/c22-18(20-24)9-7-15-6-8-16-12-21(13-17(16)10-15)19(23)11-14-4-2-1-3-5-14/h1-10,24H,11-13H2,(H,20,22)/b9-7+
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n/an/a 130n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349494
PNG
(CHEMBL1808634)
Show SMILES Cn1cnc(c1)S(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C15H16N4O4S/c1-18-9-15(16-10-18)24(22,23)19-7-12-4-2-11(6-13(12)8-19)3-5-14(20)17-21/h2-6,9-10,21H,7-8H2,1H3,(H,17,20)/b5-3+
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n/an/a 140n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349487
PNG
(CHEMBL1808627)
Show SMILES CCCCS(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C15H20N2O4S/c1-2-3-8-22(20,21)17-10-13-6-4-12(9-14(13)11-17)5-7-15(18)16-19/h4-7,9,19H,2-3,8,10-11H2,1H3,(H,16,18)/b7-5+
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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349493
PNG
(CHEMBL1808633)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C16H15N3O4S/c20-16(18-21)6-4-12-3-5-13-10-19(11-14(13)8-12)24(22,23)15-2-1-7-17-9-15/h1-9,21H,10-11H2,(H,18,20)/b6-4+
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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 152n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349499
PNG
(CHEMBL1808639)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O4S/c19-18(20,21)15-2-1-3-16(9-15)28(26,27)23-10-13-6-4-12(8-14(13)11-23)5-7-17(24)22-25/h1-9,25H,10-11H2,(H,22,24)/b7-5+
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n/an/a 160n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349498
PNG
(CHEMBL1808638)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O4S/c19-18(20,21)15-4-6-16(7-5-15)28(26,27)23-10-13-3-1-12(9-14(13)11-23)2-8-17(24)22-25/h1-9,25H,10-11H2,(H,22,24)/b8-2+
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n/an/a 160n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349506
PNG
(CHEMBL1808646)
Show SMILES Cc1noc(c1CCN1Cc2ccc(\C=C\C(=O)NO)cc2C1)-c1ccccc1
Show InChI InChI=1S/C23H23N3O3/c1-16-21(23(29-25-16)18-5-3-2-4-6-18)11-12-26-14-19-9-7-17(13-20(19)15-26)8-10-22(27)24-28/h2-10,13,28H,11-12,14-15H2,1H3,(H,24,27)/b10-8+
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n/an/a 170n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349490
PNG
(CHEMBL1808630)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H16N2O4S/c20-17(18-21)9-7-13-6-8-14-11-19(12-15(14)10-13)24(22,23)16-4-2-1-3-5-16/h1-10,21H,11-12H2,(H,18,20)/b9-7+
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n/an/a 190n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349482
PNG
(CHEMBL1808622)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O3/c20-19(21,22)16-3-1-2-13(9-16)18(26)24-10-14-6-4-12(8-15(14)11-24)5-7-17(25)23-27/h1-9,27H,10-11H2,(H,23,25)/b7-5+
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n/an/a 200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349502
PNG
(CHEMBL1808642)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C18H18N2O2/c21-18(19-22)9-7-14-6-8-16-12-20(13-17(16)10-14)11-15-4-2-1-3-5-15/h1-10,22H,11-13H2,(H,19,21)/b9-7+
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n/an/a 200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349480
PNG
(CHEMBL1808620)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C1CCCC1
Show InChI InChI=1S/C17H20N2O3/c20-16(18-22)8-6-12-5-7-14-10-19(11-15(14)9-12)17(21)13-3-1-2-4-13/h5-9,13,22H,1-4,10-11H2,(H,18,20)/b8-6+
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n/an/a 350n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349483
PNG
(CHEMBL1808623)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)c1cccnc1
Show InChI InChI=1S/C17H15N3O3/c21-16(19-23)6-4-12-3-5-14-10-20(11-15(14)8-12)17(22)13-2-1-7-18-9-13/h1-9,23H,10-11H2,(H,19,21)/b6-4+
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n/an/a 380n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349481
PNG
(CHEMBL1808621)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C1CCCCC1
Show InChI InChI=1S/C18H22N2O3/c21-17(19-23)9-7-13-6-8-15-11-20(12-16(15)10-13)18(22)14-4-2-1-3-5-14/h6-10,14,23H,1-5,11-12H2,(H,19,21)/b9-7+
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n/an/a 390n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349478
PNG
(CHEMBL1808618)
Show SMILES CC(C)(C)C(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C16H20N2O3/c1-16(2,3)15(20)18-9-12-6-4-11(8-13(12)10-18)5-7-14(19)17-21/h4-8,21H,9-10H2,1-3H3,(H,17,19)/b7-5+
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n/an/a 420n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349479
PNG
(CHEMBL1808619)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C1CC1
Show InChI InChI=1S/C15H16N2O3/c18-14(16-20)6-2-10-1-3-12-8-17(9-13(12)7-10)15(19)11-4-5-11/h1-3,6-7,11,20H,4-5,8-9H2,(H,16,18)/b6-2+
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n/an/a 420n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349492
PNG
(CHEMBL1808632)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c1ccncc1
Show InChI InChI=1S/C16H15N3O4S/c20-16(18-21)4-2-12-1-3-13-10-19(11-14(13)9-12)24(22,23)15-5-7-17-8-6-15/h1-9,21H,10-11H2,(H,18,20)/b4-2+
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n/an/a 480n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM19410
PNG
(CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 485n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349477
PNG
(CHEMBL1808617)
Show SMILES CC(C)(C)OC(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)18-9-12-6-4-11(8-13(12)10-18)5-7-14(19)17-21/h4-8,21H,9-10H2,1-3H3,(H,17,19)/b7-5+
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n/an/a 520n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 570n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349486
PNG
(CHEMBL1808626)
Show SMILES CS(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1
Show InChI InChI=1S/C12H14N2O4S/c1-19(17,18)14-7-10-4-2-9(6-11(10)8-14)3-5-12(15)13-16/h2-6,16H,7-8H2,1H3,(H,13,15)/b5-3+
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n/an/a 630n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM192120
PNG
(2-(4-(1-benzoyl-3-(1H-indol-3-yl)-4,5-dihydro-1H-p...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccccc1)c1c[nH]c2ccccc12 |c:14|
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n/an/a 680n/an/an/an/a8.025



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...

Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM19410
PNG
(CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 730n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM192116
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1cnc2ccccc12)c1ccccc1 |c:3|
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n/an/a 740n/an/an/an/a8.025



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...

Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50349488
PNG
(CHEMBL1808628)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C14H16N2O4S/c17-14(15-18)6-2-10-1-3-11-8-16(9-12(11)7-10)21(19,20)13-4-5-13/h1-3,6-7,13,18H,4-5,8-9H2,(H,15,17)/b6-2+
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n/an/a 790n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HDAC1

Bioorg Med Chem Lett 21: 4909-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.015
BindingDB Entry DOI: 10.7270/Q2542NZQ
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM23406
PNG
((3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5...)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |t:37|
Show InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464435
PNG
(CHEMBL4277658)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C18H21FN2O2S/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)24(22,23)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3
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n/an/a 1.57E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464425
PNG
(CHEMBL4284909)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(C)cc2)CC1
Show InChI InChI=1S/C19H24N2O3S/c1-16-3-5-17(6-4-16)15-20-11-13-21(14-12-20)25(22,23)19-9-7-18(24-2)8-10-19/h3-10H,11-15H2,1-2H3
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n/an/a 2.06E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464440
PNG
(CHEMBL4294256)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C18H21BrN2O2S/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)24(22,23)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3
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n/an/a 2.12E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464427
PNG
(CHEMBL4292777)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H21ClN2O2S/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)24(22,23)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3
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n/an/a 2.35E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Beta-glucuronidase


(Homo sapiens (Human))		BDBM222210
PNG
(2,4,5-Trichloro-N'-(4-(5-(2-methoxyphenyl)-1,3...)
Show SMILES COc1ccccc1-c1nnc(o1)-c1ccc(cc1)C(=O)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C22H15Cl3N4O5S/c1-33-18-5-3-2-4-14(18)22-28-27-21(34-22)13-8-6-12(7-9-13)20(30)26-29-35(31,32)19-11-16(24)15(23)10-17(19)25/h2-11,29H,1H3,(H,26,30)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Universiti Teknologi MARA (UiTM)



Assay Description
β-glucuronidase activity was determined by measuring absorbance at 405 nm of p-nitrophenol formed substrate by spectrophotometric method. 250 &#...

Bioorg Chem 71: 86-96 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.015
BindingDB Entry DOI: 10.7270/Q2319TQN
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464428
PNG
(CHEMBL4290115)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C18H20Cl2N2O2S/c1-14-5-7-15(8-6-14)13-21-9-11-22(12-10-21)25(23,24)17-4-2-3-16(19)18(17)20/h2-8H,9-13H2,1H3
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n/an/a 2.67E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464433
PNG
(CHEMBL4286367)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H21N3O4S/c1-15-5-7-16(8-6-15)14-19-9-11-20(12-10-19)26(24,25)18-4-2-3-17(13-18)21(22)23/h2-8,13H,9-12,14H2,1H3
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n/an/a 2.75E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50464434
PNG
(CHEMBL4288298)
Show SMILES Cc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H21N3O4S/c1-15-2-4-16(5-3-15)14-19-10-12-20(13-11-19)26(24,25)18-8-6-17(7-9-18)21(22)23/h2-9H,10-14H2,1H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



University of Dammam

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mi...

Eur J Med Chem 141: 530-537 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.028
BindingDB Entry DOI: 10.7270/Q27M0BM6
More data for this
Ligand-Target Pair
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