Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8082   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM19149 (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)	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232987 ((E)-3-(4-(4-methoxybenzyloxy)-3-methoxyphenyl)-N-h...) Show SMILES COc1ccc(COc2ccc(\C=C\C(=O)NO)cc2OC)cc1 Show InChI InChI=1S/C18H19NO5/c1-22-15-7-3-14(4-8-15)12-24-16-9-5-13(11-17(16)23-2)6-10-18(20)19-21/h3-11,21H,12H2,1-2H3,(H,19,20)/b10-6+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232991 ((E)-3-(4-(3,4,5-trimethoxybenzyloxy)-3-methoxyphen...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C20H23NO7/c1-24-16-9-13(6-8-19(22)21-23)5-7-15(16)28-12-14-10-17(25-2)20(27-4)18(11-14)26-3/h5-11,23H,12H2,1-4H3,(H,21,22)/b8-6+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232981 ((E)-N-hydroxy-3-(3-methoxy-4-(thiophen-2-ylmethoxy...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1cccs1 Show InChI InChI=1S/C15H15NO4S/c1-19-14-9-11(5-7-15(17)16-18)4-6-13(14)20-10-12-3-2-8-21-12/h2-9,18H,10H2,1H3,(H,16,17)/b7-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232980 ((E)-N-hydroxy-3-(4-(thiophen-2-ylmethoxy)phenyl)ac...) Show SMILES ONC(=O)\C=C\c1ccc(OCc2cccs2)cc1 Show InChI InChI=1S/C14H13NO3S/c16-14(15-17)8-5-11-3-6-12(7-4-11)18-10-13-2-1-9-19-13/h1-9,17H,10H2,(H,15,16)/b8-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232985 ((E)-3-(4-(4-methylbenzyloxy)-3-methoxyphenyl)-N-hy...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1ccc(C)cc1 Show InChI InChI=1S/C18H19NO4/c1-13-3-5-15(6-4-13)12-23-16-9-7-14(11-17(16)22-2)8-10-18(20)19-21/h3-11,21H,12H2,1-2H3,(H,19,20)/b10-8+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232979 ((E)-3-(4-(benzyloxy)-3-methoxyphenyl)-N-hydroxyacr...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1ccccc1 Show InChI InChI=1S/C17H17NO4/c1-21-16-11-13(8-10-17(19)18-20)7-9-15(16)22-12-14-5-3-2-4-6-14/h2-11,20H,12H2,1H3,(H,18,19)/b10-8+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232986 ((E)-3-(4-(4-methoxybenzyloxy)phenyl)-N-hydroxyacry...) Show SMILES COc1ccc(COc2ccc(\C=C\C(=O)NO)cc2)cc1 Show InChI InChI=1S/C17H17NO4/c1-21-15-7-4-14(5-8-15)12-22-16-9-2-13(3-10-16)6-11-17(19)18-20/h2-11,20H,12H2,1H3,(H,18,19)/b11-6+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232978 ((E)-3-(4-(benzyloxy)phenyl)-N-hydroxyacrylamide (4...) Show SMILES ONC(=O)\C=C\c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C16H15NO3/c18-16(17-19)11-8-13-6-9-15(10-7-13)20-12-14-4-2-1-3-5-14/h1-11,19H,12H2,(H,17,18)/b11-8+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232990 ((E)-3-(4-(3,4,5-trimethoxybenzyloxy)phenyl)-N-hydr...) Show SMILES COc1cc(COc2ccc(\C=C\C(=O)NO)cc2)cc(OC)c1OC Show InChI InChI=1S/C19H21NO6/c1-23-16-10-14(11-17(24-2)19(16)25-3)12-26-15-7-4-13(5-8-15)6-9-18(21)20-22/h4-11,22H,12H2,1-3H3,(H,20,21)/b9-6+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232983 ((E)-N-hydroxy-3-(3-methoxy-4-(pyridin-3-ylmethoxy)...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1cccnc1 Show InChI InChI=1S/C16H16N2O4/c1-21-15-9-12(5-7-16(19)18-20)4-6-14(15)22-11-13-3-2-8-17-10-13/h2-10,20H,11H2,1H3,(H,18,19)/b7-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232984 ((E)-3-(4-(4-methylbenzyloxy)phenyl)-N-hydroxyacryl...) Show SMILES Cc1ccc(COc2ccc(\C=C\C(=O)NO)cc2)cc1 Show InChI InChI=1S/C17H17NO3/c1-13-2-4-15(5-3-13)12-21-16-9-6-14(7-10-16)8-11-17(19)18-20/h2-11,20H,12H2,1H3,(H,18,19)/b11-8+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232989 ((E)-3-(4-(4-chlorobenzyloxy)-3-methoxyphenyl)-N-hy...) Show SMILES COc1cc(\C=C\C(=O)NO)ccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C17H16ClNO4/c1-22-16-10-12(5-9-17(20)19-21)4-8-15(16)23-11-13-2-6-14(18)7-3-13/h2-10,21H,11H2,1H3,(H,19,20)/b9-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232982 ((E)-N-hydroxy-3-(4-(pyridin-3-ylmethoxy)phenyl)acr...) Show SMILES ONC(=O)\C=C\c1ccc(OCc2cccnc2)cc1 Show InChI InChI=1S/C15H14N2O3/c18-15(17-19)8-5-12-3-6-14(7-4-12)20-11-13-2-1-9-16-10-13/h1-10,19H,11H2,(H,17,18)/b8-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (Human))	BDBM232988 ((E)-3-(4-(4-chlorobenzyloxy)phenyl)-N-hydroxyacryl...) Show SMILES ONC(=O)\C=C\c1ccc(OCc2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C16H14ClNO3/c17-14-6-1-13(2-7-14)11-21-15-8-3-12(4-9-15)5-10-16(19)18-20/h1-10,20H,11H2,(H,18,19)/b10-5+	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Shan Dong University					Assay Description In vitro bioactivity evaluation of compounds 4a-n was performed by HDAC activity assays using a HDAC colorimetric activity assay kit (AK501; Biomol R...				J Enzyme Inhib Med Chem 25: 132-8 (2010) Article DOI: 10.3109/14756360903049034 BindingDB Entry DOI: 10.7270/Q2MS3RNW
					More data for this Ligand-Target Pair