Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50030264   

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 2 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293352 (CHEMBL551486 | N-Hydroxy-E-3-[4'-hydroxymethylbiph...) Show SMILES OCc1ccc(cc1)-c1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C16H15NO3/c18-11-13-3-8-15(9-4-13)14-6-1-12(2-7-14)5-10-16(19)17-20/h1-10,18,20H,11H2,(H,17,19)/b10-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293353 (CHEMBL539156 | N-Hydroxy-E-3-[4-(4-hydroxyphenyl)-...) Show SMILES ONC(=O)\C=C\C1CCC(CC1)c1ccc(O)cc1 |(22.52,-21.14,;21.19,-21.91,;19.85,-21.14,;19.85,-19.6,;18.52,-21.91,;17.19,-21.14,;15.85,-21.91,;15.85,-23.45,;14.53,-24.22,;13.19,-23.46,;13.18,-21.92,;14.52,-21.15,;11.86,-24.24,;10.52,-23.48,;9.2,-24.25,;9.2,-25.79,;7.86,-26.56,;10.53,-26.56,;11.87,-25.79,)| Show InChI InChI=1S/C15H19NO3/c17-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)16-19/h3,6-12,17,19H,1-2,4-5H2,(H,16,18)/b10-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293354 (CHEMBL555906 | N-hydroxy-E-3-[4'-Hydroxybiphenyl-3...) Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc(O)cc1 Show InChI InChI=1S/C15H13NO3/c17-14-7-5-12(6-8-14)13-3-1-2-11(10-13)4-9-15(18)16-19/h1-10,17,19H,(H,16,18)/b9-4+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293355 (CHEMBL538710 | N-Hydroxy-E-3-(4'-cyanobiphenyl-4-y...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc(cc1)C#N Show InChI InChI=1S/C16H12N2O2/c17-11-13-3-8-15(9-4-13)14-6-1-12(2-7-14)5-10-16(19)18-20/h1-10,20H,(H,18,19)/b10-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293356 (CHEMBL561212 | N-Hydroxy-E-3-(4'-thiophen-2-yl-phe...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1cccs1 Show InChI InChI=1S/C13H11NO2S/c15-13(14-16)8-5-10-3-6-11(7-4-10)12-2-1-9-17-12/h1-9,16H,(H,14,15)/b8-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293357 (CHEMBL565140 | N-Hydroxy-E-3-[3'-chloro-4'-hydroxy...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C15H12ClNO3/c16-13-9-12(6-7-14(13)18)11-4-1-10(2-5-11)3-8-15(19)17-20/h1-9,18,20H,(H,17,19)/b8-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293358 (CHEMBL556332 | N-Hydroxy-E-3-(4'-hydroxybiphenyl-4...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C15H13NO3/c17-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)16-19/h1-10,17,19H,(H,16,18)/b10-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293359 (5-(Biphenyl-4-yl)-pentanoic acid N-hydroxyamide | ...) Show SMILES ONC(=O)CCCCc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C17H19NO2/c19-17(18-20)9-5-4-6-14-10-12-16(13-11-14)15-7-2-1-3-8-15/h1-3,7-8,10-13,20H,4-6,9H2,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293360 (CHEMBL556532 | N-Hydroxy-E-3-(biphenyl-4-yl)-acryl...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C15H13NO2/c17-15(16-18)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11,18H,(H,16,17)/b11-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293361 (CHEMBL561209 | N-Hydroxy-E-3-(4'-methoxybiphenyl-4...) Show SMILES COc1ccc(cc1)-c1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C16H15NO3/c1-20-15-9-7-14(8-10-15)13-5-2-12(3-6-13)4-11-16(18)17-19/h2-11,19H,1H3,(H,17,18)/b11-4+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293362 (CHEMBL538713 | N-Hydroxy-E-3-[4-(1H-indol-5-yl)-ph...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2[nH]ccc2c1 Show InChI InChI=1S/C17H14N2O2/c20-17(19-21)8-3-12-1-4-13(5-2-12)14-6-7-16-15(11-14)9-10-18-16/h1-11,18,21H,(H,19,20)/b8-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293363 (CHEMBL552750 | E,E-5-(4'-Cyano-biphenyl-4-yl)-pent...) Show SMILES ONC(=O)\C=C\C=C\c1ccc(cc1)-c1ccc(cc1)C#N Show InChI InChI=1S/C18H14N2O2/c19-13-15-7-11-17(12-8-15)16-9-5-14(6-10-16)3-1-2-4-18(21)20-22/h1-12,22H,(H,20,21)/b3-1+,4-2+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293364 (CHEMBL551151 | N-Hydroxy-3-(4'-hydroxybiphenyl-4-y...) Show SMILES ONC(=O)CCc1ccc(cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C15H15NO3/c17-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)16-19/h1-2,4-9,17,19H,3,10H2,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293365 (CHEMBL557066 | N-Hydroxy-E-3-(4'-chlorobiphenyl-4-...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H12ClNO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293366 (CHEMBL554573 | N-Hydroxy-E-3-(4-pyridin-4-yl-pheny...) Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccncc1 Show InChI InChI=1S/C14H12N2O2/c17-14(16-18)6-3-11-1-4-12(5-2-11)13-7-9-15-10-8-13/h1-10,18H,(H,16,17)/b6-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293367 (CHEMBL538712 | N-Hydroxy-E-3-[4'-dimethylaminobiph...) Show SMILES CN(C)c1ccc(cc1)-c1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C17H18N2O2/c1-19(2)16-10-8-15(9-11-16)14-6-3-13(4-7-14)5-12-17(20)18-21/h3-12,21H,1-2H3,(H,18,20)/b12-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293368 (CHEMBL538967 | E,E-5-Biphenyl-4-yl-penta-2,4-dieno...) Show SMILES ONC(=O)\C=C\C=C\c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C17H15NO2/c19-17(18-20)9-5-4-6-14-10-12-16(13-11-14)15-7-2-1-3-8-15/h1-13,20H,(H,18,19)/b6-4+,9-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50293369 (CHEMBL538364 | E,E-5-(4'-Methoxybiphenyl-4-yl)-pen...) Show SMILES COc1ccc(cc1)-c1ccc(\C=C\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C18H17NO3/c1-22-17-12-10-16(11-13-17)15-8-6-14(7-9-15)4-2-3-5-18(20)19-21/h2-13,21H,1H3,(H,19,20)/b4-2+,5-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells				Eur J Med Chem 44: 1900-12 (2009) Article DOI: 10.1016/j.ejmech.2008.11.005 BindingDB Entry DOI: 10.7270/Q2M045G2
					More data for this Ligand-Target Pair