Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50040629   

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 3 (Homo sapiens (Human))	BDBM50356634 (CHEMBL1914702) Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50356635 (CHEMBL1914708) Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])c1 Show InChI InChI=1S/C19H24N10O3/c20-27-22-10-14-7-15(9-16(8-14)25-28-21)12-29-13-17(11-23-29)24-18(30)5-3-1-2-4-6-19(31)26-32/h7-9,11,13,32H,1-6,10,12H2,(H,24,30)(H,26,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50299972 (CHEMBL585164 | Octanedioic Acid [4-(3-Azido-5-azid...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C22H26N8O4/c23-29-25-14-16-11-17(13-19(12-16)27-30-24)15-34-20-9-7-18(8-10-20)26-21(31)5-3-1-2-4-6-22(32)28-33/h7-13,33H,1-6,14-15H2,(H,26,31)(H,28,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397360 (CHEMBL2170177 | US10188756, Compound CN110) Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1 Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50356635 (CHEMBL1914708) Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])c1 Show InChI InChI=1S/C19H24N10O3/c20-27-22-10-14-7-15(9-16(8-14)25-28-21)12-29-13-17(11-23-29)24-18(30)5-3-1-2-4-6-19(31)26-32/h7-9,11,13,32H,1-6,10,12H2,(H,24,30)(H,26,31)	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	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50356634 (CHEMBL1914702) Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)	PDB 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	45	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50356635 (CHEMBL1914708) Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])c1 Show InChI InChI=1S/C19H24N10O3/c20-27-22-10-14-7-15(9-16(8-14)25-28-21)12-29-13-17(11-23-29)24-18(30)5-3-1-2-4-6-19(31)26-32/h7-9,11,13,32H,1-6,10,12H2,(H,24,30)(H,26,31)	PDB 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	128	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (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 MMDB PDB Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50356634 (CHEMBL1914702) Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)	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	651	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50299972 (CHEMBL585164 | Octanedioic Acid [4-(3-Azido-5-azid...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C22H26N8O4/c23-29-25-14-16-11-17(13-19(12-16)27-30-24)15-34-20-9-7-18(8-10-20)26-21(31)5-3-1-2-4-6-22(32)28-33/h7-13,33H,1-6,14-15H2,(H,26,31)(H,28,32)	PDB 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	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50299972 (CHEMBL585164 | Octanedioic Acid [4-(3-Azido-5-azid...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C22H26N8O4/c23-29-25-14-16-11-17(13-19(12-16)27-30-24)15-34-20-9-7-18(8-10-20)26-21(31)5-3-1-2-4-6-22(32)28-33/h7-13,33H,1-6,14-15H2,(H,26,31)(H,28,32)	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	7.34E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397358 (CHEMBL2170174) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C30H33N7O5/c1-40-28-17-24(16-26(18-28)35-37-32)21-41-27-14-12-25(13-15-27)34-29(38)6-4-2-3-5-7-30(39)42-20-23-10-8-22(9-11-23)19-33-36-31/h8-18H,2-7,19-21H2,1H3,(H,34,38)	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	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397362 (CHEMBL2170175) Show SMILES COC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])c1 Show InChI InChI=1S/C20H25N9O3/c1-32-20(31)7-5-3-2-4-6-19(30)25-18-12-24-29(14-18)13-16-8-15(11-23-27-21)9-17(10-16)26-28-22/h8-10,12,14H,2-7,11,13H2,1H3,(H,25,30)	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	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397366 (CHEMBL2170167) Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C23H27N7O4/c1-33-23(32)7-5-3-2-4-6-22(31)27-19-8-10-21(11-9-19)34-16-18-12-17(15-26-29-24)13-20(14-18)28-30-25/h8-14H,2-7,15-16H2,1H3,(H,27,31)	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	3.74E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397365 (CHEMBL2170168) Show SMILES CC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C26H33N7O4/c1-26(2,3)37-25(35)9-7-5-4-6-8-24(34)30-21-10-12-23(13-11-21)36-18-20-14-19(17-29-32-27)15-22(16-20)31-33-28/h10-16H,4-9,17-18H2,1-3H3,(H,30,34)	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	4.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397361 (CHEMBL2170176) Show SMILES COC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C26H27N9O5/c1-39-24(36)6-4-2-3-5-11-29-26(38)22-15-23(40-33-22)18-7-9-20(10-8-18)31-25(37)19-12-17(16-30-34-27)13-21(14-19)32-35-28/h7-10,12-15H,2-6,11,16H2,1H3,(H,29,38)(H,31,37)	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	4.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397364 (CHEMBL2170171) Show SMILES COC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(C)cc(C)c2)cc1 Show InChI InChI=1S/C24H31NO4/c1-18-14-19(2)16-20(15-18)17-29-22-12-10-21(11-13-22)25-23(26)8-6-4-5-7-9-24(27)28-3/h10-16H,4-9,17H2,1-3H3,(H,25,26)	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	4.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397363 (CHEMBL2170172) Show SMILES Cc1cc(C)cc(COc2ccc(NC(=O)CCCCCCC(=O)OC(C)(C)C)cc2)c1 Show InChI InChI=1S/C27H37NO4/c1-20-16-21(2)18-22(17-20)19-31-24-14-12-23(13-15-24)28-25(29)10-8-6-7-9-11-26(30)32-27(3,4)5/h12-18H,6-11,19H2,1-5H3,(H,28,29)	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	5.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50397359 (CHEMBL2170173) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C24H29N7O5/c1-34-22-15-18(14-20(16-22)29-31-26)17-36-21-10-8-19(9-11-21)28-23(32)6-4-2-3-5-7-24(33)35-13-12-27-30-25/h8-11,14-16H,2-7,12-13,17H2,1H3,(H,28,32)	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	6.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50397359 (CHEMBL2170173) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C24H29N7O5/c1-34-22-15-18(14-20(16-22)29-31-26)17-36-21-10-8-19(9-11-21)28-23(32)6-4-2-3-5-7-24(33)35-13-12-27-30-25/h8-11,14-16H,2-7,12-13,17H2,1H3,(H,28,32)	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	7.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50397358 (CHEMBL2170174) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C30H33N7O5/c1-40-28-17-24(16-26(18-28)35-37-32)21-41-27-14-12-25(13-15-27)34-29(38)6-4-2-3-5-7-30(39)42-20-23-10-8-22(9-11-23)19-33-36-31/h8-18H,2-7,19-21H2,1H3,(H,34,38)	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	7.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50397358 (CHEMBL2170174) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C30H33N7O5/c1-40-28-17-24(16-26(18-28)35-37-32)21-41-27-14-12-25(13-15-27)34-29(38)6-4-2-3-5-7-30(39)42-20-23-10-8-22(9-11-23)19-33-36-31/h8-18H,2-7,19-21H2,1H3,(H,34,38)	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	8.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50397359 (CHEMBL2170173) Show SMILES COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(c1)N=[N+]=[N-] Show InChI InChI=1S/C24H29N7O5/c1-34-22-15-18(14-20(16-22)29-31-26)17-36-21-10-8-19(9-11-21)28-23(32)6-4-2-3-5-7-24(33)35-13-12-27-30-25/h8-11,14-16H,2-7,12-13,17H2,1H3,(H,28,32)	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	1.11E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...				Bioorg Med Chem Lett 22: 6621-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.104 BindingDB Entry DOI: 10.7270/Q2GX4CQR
					More data for this Ligand-Target Pair