Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'hood' and Initial = 'r'   

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 1 (Homo sapiens (Human))	BDBM27188 (triazole-linked clarithromycin-based compound, 24d) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C45H73N5O12/c1-11-35-45(8,57)40(55)28(4)37(52)26(2)23-44(7,59-10)41(29(5)38(53)30(6)42(56)61-35)62-43-39(54)34(22-27(3)60-43)49(9)24-31-17-19-32(20-18-31)33-25-50(48-46-33)21-15-13-12-14-16-36(51)47-58/h17-20,25-30,34-35,38-41,43,53-55,57-58H,11-16,21-24H2,1-10H3,(H,47,51)/t26-,27-,28+,29+,30-,34+,35-,38+,39-,40-,41-,43+,44-,45-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27187 (triazole-linked clarithromycin-based compound, 24c) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C53H87N5O15/c1-14-40-53(10,65)46(62)32(4)43(60)30(2)26-52(9,68-13)48(33(5)45(34(6)49(64)71-40)72-42-27-51(8,67-12)47(63)35(7)70-42)73-50-44(61)39(25-31(3)69-50)57(11)28-36-20-22-37(23-21-36)38-29-58(56-54-38)24-18-16-15-17-19-41(59)55-66/h20-23,29-35,39-40,42,44-48,50,61-63,65-66H,14-19,24-28H2,1-13H3,(H,55,59)/t30-,31-,32+,33+,34-,35+,39+,40-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27180 (7-{4-[4-({[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,1...) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C45H76N6O11/c1-11-36-45(8,58)40(55)31(6)49(9)24-27(2)23-44(7,57)41(29(4)38(53)30(5)42(56)61-36)62-43-39(54)35(22-28(3)60-43)50(10)25-32-17-19-33(20-18-32)34-26-51(48-46-34)21-15-13-12-14-16-37(52)47-59/h17-20,26-31,35-36,38-41,43,53-55,57-59H,11-16,21-25H2,1-10H3,(H,47,52)/t27-,28-,29+,30-,31-,35+,36-,38+,39-,40-,41-,43+,44-,45-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10.6	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27179 (triazole-linked azithromycin-based compound, 16c) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)57(11)28-31(2)26-51(8,65)48(33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43)73-50-44(61)40(25-32(3)69-50)58(12)29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67/h20-23,30-36,40-41,43-48,50,61-63,65-67H,14-19,24-29H2,1-13H3,(H,55,60)/t31-,32-,33+,34-,35-,36+,40+,41-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13.9	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 6 (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 Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491819 (CHEMBL2386908) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27185 (triazole-linked clarithromycin-based compound, 24a) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C52H85N5O15/c1-14-39-52(10,64)45(61)31(4)42(59)29(2)25-51(9,67-13)47(32(5)44(33(6)48(63)70-39)71-41-26-50(8,66-12)46(62)34(7)69-41)72-49-43(60)38(24-30(3)68-49)56(11)27-35-19-21-36(22-20-35)37-28-57(55-53-37)23-17-15-16-18-40(58)54-65/h19-22,28-34,38-39,41,43-47,49,60-62,64-65H,14-18,23-27H2,1-13H3,(H,54,58)/t29-,30-,31+,32+,33-,34+,38+,39-,41+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491817 (CHEMBL2386912) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (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	38	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491820 (CHEMBL2386907) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27186 (triazole-linked clarithromycin-based compound, 24b) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C44H71N5O12/c1-11-34-44(8,56)39(54)27(4)36(51)25(2)22-43(7,58-10)40(28(5)37(52)29(6)41(55)60-34)61-42-38(53)33(21-26(3)59-42)48(9)23-30-16-18-31(19-17-30)32-24-49(47-45-32)20-14-12-13-15-35(50)46-57/h16-19,24-29,33-34,37-40,42,52-54,56-57H,11-15,20-23H2,1-10H3,(H,46,50)/t25-,26-,27+,28+,29-,33+,34-,37+,38-,39-,40-,42+,43-,44-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44.3	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491819 (CHEMBL2386908) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27189 (triazole-linked clarithromycin-based compound, 24e) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C54H89N5O15/c1-14-41-54(10,66)47(63)33(4)44(61)31(2)27-53(9,69-13)49(34(5)46(35(6)50(65)72-41)73-43-28-52(8,68-12)48(64)36(7)71-43)74-51-45(62)40(26-32(3)70-51)58(11)29-37-21-23-38(24-22-37)39-30-59(57-55-39)25-19-17-15-16-18-20-42(60)56-67/h21-24,30-36,40-41,43,45-49,51,62-64,66-67H,14-20,25-29H2,1-13H3,(H,56,60)/t31-,32-,33+,34+,35-,36+,40+,41-,43+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	55.6	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491817 (CHEMBL2386912) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27181 (triazole-linked azithromycin-based compound, 16e) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C54H92N6O14/c1-14-42-54(10,67)47(63)36(6)58(11)29-32(2)27-52(8,66)49(34(4)46(35(5)50(65)72-42)73-44-28-53(9,69-13)48(64)37(7)71-44)74-51-45(62)41(26-33(3)70-51)59(12)30-38-21-23-39(24-22-38)40-31-60(57-55-40)25-19-17-15-16-18-20-43(61)56-68/h21-24,31-37,41-42,44-49,51,62-64,66-68H,14-20,25-30H2,1-13H3,(H,56,61)/t32-,33-,34+,35-,36-,37+,41+,42-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	58.9	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (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	65	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase (Homo sapiens (Human))	BDBM50491819 (CHEMBL2386908) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27182 (8-{4-[4-({[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,1...) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C46H78N6O11/c1-11-37-46(8,59)41(56)32(6)50(9)25-28(2)24-45(7,58)42(30(4)39(54)31(5)43(57)62-37)63-44-40(55)36(23-29(3)61-44)51(10)26-33-18-20-34(21-19-33)35-27-52(49-47-35)22-16-14-12-13-15-17-38(53)48-60/h18-21,27-32,36-37,39-42,44,54-56,58-60H,11-17,22-26H2,1-10H3,(H,48,53)/t28-,29-,30+,31-,32-,36+,37-,39+,40-,41-,42-,44+,45-,46-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72.4	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491822 (CHEMBL2386909) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491817 (CHEMBL2386912) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491818 (CHEMBL2386905) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C29H30N6O7/c1-3-18-19-10-17(41-14-16-12-34(33-31-16)9-5-6-25(36)32-40)7-8-23(19)30-26-20(18)13-35-24(26)11-22-21(27(35)37)15-42-28(38)29(22,39)4-2/h7-8,10-12,39-40H,3-6,9,13-15H2,1-2H3,(H,32,36)/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27178 (6-{4-[4-({[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,1...) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C44H74N6O11/c1-11-35-44(8,57)39(54)30(6)48(9)23-26(2)22-43(7,56)40(28(4)37(52)29(5)41(55)60-35)61-42-38(53)34(21-27(3)59-42)49(10)24-31-16-18-32(19-17-31)33-25-50(47-45-33)20-14-12-13-15-36(51)46-58/h16-19,25-30,34-35,37-40,42,52-54,56-58H,11-15,20-24H2,1-10H3,(H,46,51)/t26-,27-,28+,29-,30-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	88.8	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27177 (triazole-linked azithromycin-based compound, 16a) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C52H88N6O14/c1-14-40-52(10,65)45(61)34(6)56(11)27-30(2)25-50(8,64)47(32(4)44(33(5)48(63)70-40)71-42-26-51(9,67-13)46(62)35(7)69-42)72-49-43(60)39(24-31(3)68-49)57(12)28-36-19-21-37(22-20-36)38-29-58(55-53-38)23-17-15-16-18-41(59)54-66/h19-22,29-35,39-40,42-47,49,60-62,64-66H,14-18,23-28H2,1-13H3,(H,54,59)/t30-,31-,32+,33-,34-,35+,39+,40-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91.6	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27175 (Azithromycinarylalkylhydroxamic Acid, 8) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C52H90N4O15/c1-14-39-52(10,64)45(60)34(6)55(11)28-30(2)26-50(8,63)47(32(4)44(33(5)48(62)69-39)70-42-27-51(9,66-13)46(61)35(7)68-42)71-49-43(59)38(25-31(3)67-49)56(12)29-36-21-23-37(24-22-36)53-40(57)19-17-15-16-18-20-41(58)54-65/h21-24,30-35,38-39,42-47,49,59-61,63-65H,14-20,25-29H2,1-13H3,(H,53,57)(H,54,58)/t30-,31-,32+,33-,34-,35+,38+,39-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	107	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27176 (Desclasinose Azithromycinarylalkyl Hydroxamate, 10) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C44H76N4O12/c1-11-34-44(8,56)39(53)30(6)47(9)24-26(2)23-43(7,55)40(28(4)37(51)29(5)41(54)59-34)60-42-38(52)33(22-27(3)58-42)48(10)25-31-18-20-32(21-19-31)45-35(49)16-14-12-13-15-17-36(50)46-57/h18-21,26-30,33-34,37-40,42,51-53,55-57H,11-17,22-25H2,1-10H3,(H,45,49)(H,46,50)/t26-,27-,28+,29-,30-,33+,34-,37+,38-,39-,40-,42+,43-,44-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491823 (CHEMBL2386911) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C29H30N6O7/c1-2-29(39)22-12-24-26-18(13-35(24)27(37)21(22)16-42-28(29)38)10-17-11-20(7-8-23(17)30-26)41-15-19-14-34(33-31-19)9-5-3-4-6-25(36)32-40/h7-8,10-12,14,39-40H,2-6,9,13,15-16H2,1H3,(H,32,36)/t29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491821 (CHEMBL2386910) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C28H28N6O7/c1-2-28(38)21-11-23-25-17(12-34(23)26(36)20(21)15-41-27(28)37)9-16-10-19(6-7-22(16)29-25)40-14-18-13-33(32-30-18)8-4-3-5-24(35)31-39/h6-7,9-11,13,38-39H,2-5,8,12,14-15H2,1H3,(H,31,35)/t28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491820 (CHEMBL2386907) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	121	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27190 (triazole-linked clarithromycin-based compound, 24f) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C46H75N5O12/c1-11-36-46(8,58)41(56)29(4)38(53)27(2)24-45(7,60-10)42(30(5)39(54)31(6)43(57)62-36)63-44-40(55)35(23-28(3)61-44)50(9)25-32-18-20-33(21-19-32)34-26-51(49-47-34)22-16-14-12-13-15-17-37(52)48-59/h18-21,26-31,35-36,39-42,44,54-56,58-59H,11-17,22-25H2,1-10H3,(H,48,52)/t27-,28-,29+,30+,31-,35+,36-,39+,40-,41-,42-,44+,45-,46-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	123	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491820 (CHEMBL2386907) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491821 (CHEMBL2386910) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C28H28N6O7/c1-2-28(38)21-11-23-25-17(12-34(23)26(36)20(21)15-41-27(28)37)9-16-10-19(6-7-22(16)29-25)40-14-18-13-33(32-30-18)8-4-3-5-24(35)31-39/h6-7,9-11,13,38-39H,2-5,8,12,14-15H2,1H3,(H,31,35)/t28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27183 (triazole-linked azithromycin-based compound, 16g) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C55H94N6O14/c1-14-43-55(10,68)48(64)37(6)59(11)30-33(2)28-53(8,67)50(35(4)47(36(5)51(66)73-43)74-45-29-54(9,70-13)49(65)38(7)72-45)75-52-46(63)42(27-34(3)71-52)60(12)31-39-22-24-40(25-23-39)41-32-61(58-56-41)26-20-18-16-15-17-19-21-44(62)57-69/h22-25,32-38,42-43,45-50,52,63-65,67-69H,14-21,26-31H2,1-13H3,(H,57,62)/t33-,34-,35+,36-,37-,38+,42+,43-,45+,46-,47+,48-,49+,50-,52+,53-,54-,55-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	146	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491824 (CHEMBL2386906) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C30H32N6O7/c1-3-19-20-11-18(42-15-17-13-35(34-32-17)10-6-5-7-26(37)33-41)8-9-24(20)31-27-21(19)14-36-25(27)12-23-22(28(36)38)16-43-29(39)30(23,40)4-2/h8-9,11-13,40-41H,3-7,10,14-16H2,1-2H3,(H,33,37)/t30-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27191 (triazole-linked clarithromycin-based compound, 24g) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C55H91N5O15/c1-14-42-55(10,67)48(64)34(4)45(62)32(2)28-54(9,70-13)50(35(5)47(36(6)51(66)73-42)74-44-29-53(8,69-12)49(65)37(7)72-44)75-52-46(63)41(27-33(3)71-52)59(11)30-38-22-24-39(25-23-38)40-31-60(58-56-40)26-20-18-16-15-17-19-21-43(61)57-68/h22-25,31-37,41-42,44,46-50,52,63-65,67-68H,14-21,26-30H2,1-13H3,(H,57,61)/t32-,33-,34+,35+,36-,37+,41+,42-,44+,46-,47+,48-,49+,50-,52+,53-,54-,55-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50491822 (CHEMBL2386909) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	212	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27192 (triazole-linked clarithromycin-based compound, 24h) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C56H93N5O15/c1-14-43-56(10,68)49(65)35(4)46(63)33(2)29-55(9,71-13)51(36(5)48(37(6)52(67)74-43)75-45-30-54(8,70-12)50(66)38(7)73-45)76-53-47(64)42(28-34(3)72-53)60(11)31-39-23-25-40(26-24-39)41-32-61(59-57-41)27-21-19-17-15-16-18-20-22-44(62)58-69/h23-26,32-38,42-43,45,47-51,53,64-66,68-69H,14-22,27-31H2,1-13H3,(H,58,62)/t33-,34-,35+,36+,37-,38+,42+,43-,45+,47-,48+,49-,50+,51-,53+,54-,55-,56-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	223	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM27184 (triazole-linked azithromycin-based compound, 16h) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C56H96N6O14/c1-14-44-56(10,69)49(65)38(6)60(11)31-34(2)29-54(8,68)51(36(4)48(37(5)52(67)74-44)75-46-30-55(9,71-13)50(66)39(7)73-46)76-53-47(64)43(28-35(3)72-53)61(12)32-40-23-25-41(26-24-40)42-33-62(59-57-42)27-21-19-17-15-16-18-20-22-45(63)58-70/h23-26,33-39,43-44,46-51,53,64-66,68-70H,14-22,27-32H2,1-13H3,(H,58,63)/t34-,35-,36+,37-,38-,39+,43+,44-,46+,47-,48+,49-,50+,51-,53+,54-,55-,56-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	227	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491821 (CHEMBL2386910) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C28H28N6O7/c1-2-28(38)21-11-23-25-17(12-34(23)26(36)20(21)15-41-27(28)37)9-16-10-19(6-7-22(16)29-25)40-14-18-13-33(32-30-18)8-4-3-5-24(35)31-39/h6-7,9-11,13,38-39H,2-5,8,12,14-15H2,1H3,(H,31,35)/t28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491822 (CHEMBL2386909) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	369	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM27179 (triazole-linked azithromycin-based compound, 16c) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)57(11)28-31(2)26-51(8,65)48(33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43)73-50-44(61)40(25-32(3)69-50)58(12)29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67/h20-23,30-36,40-41,43-48,50,61-63,65-67H,14-19,24-29H2,1-13H3,(H,55,60)/t31-,32-,33+,34-,35-,36+,40+,41-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	994	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM27180 (7-{4-[4-({[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,1...) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C45H76N6O11/c1-11-36-45(8,58)40(55)31(6)49(9)24-27(2)23-44(7,57)41(29(4)38(53)30(5)42(56)61-36)62-43-39(54)35(22-28(3)60-43)50(10)25-32-17-19-33(20-18-32)34-26-51(48-46-34)21-15-13-12-14-16-37(52)47-59/h17-20,26-31,35-36,38-41,43,53-55,57-59H,11-16,21-25H2,1-10H3,(H,47,52)/t27-,28-,29+,30-,31-,35+,36-,38+,39-,40-,41-,43+,44-,45-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50491817 (CHEMBL2386912) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM27188 (triazole-linked clarithromycin-based compound, 24d) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C45H73N5O12/c1-11-35-45(8,57)40(55)28(4)37(52)26(2)23-44(7,59-10)41(29(5)38(53)30(6)42(56)61-35)62-43-39(54)34(22-27(3)60-43)49(9)24-31-17-19-32(20-18-31)33-25-50(48-46-33)21-15-13-12-14-16-36(51)47-58/h17-20,25-30,34-35,38-41,43,53-55,57-58H,11-16,21-24H2,1-10H3,(H,47,51)/t26-,27-,28+,29+,30-,34+,35-,38+,39-,40-,41-,43+,44-,45-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a	n/a	25
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50491818 (CHEMBL2386905) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C29H30N6O7/c1-3-18-19-10-17(41-14-16-12-34(33-31-16)9-5-6-25(36)32-40)7-8-23(19)30-26-20(18)13-35-24(26)11-22-21(27(35)37)15-42-28(38)29(22,39)4-2/h7-8,10-12,39-40H,3-6,9,13-15H2,1-2H3,(H,32,36)/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
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	1.86E+3	n/a	n/a	n/a	n/a	n/a	25
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM27187 (triazole-linked clarithromycin-based compound, 24c) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC Show InChI InChI=1S/C53H87N5O15/c1-14-40-53(10,65)46(62)32(4)43(60)30(2)26-52(9,68-13)48(33(5)45(34(6)49(64)71-40)72-42-27-51(8,67-12)47(63)35(7)70-42)73-50-44(61)39(25-31(3)69-50)57(11)28-36-20-22-37(23-21-36)38-29-58(56-54-38)24-18-16-15-17-19-41(59)55-66/h20-23,29-35,39-40,42,44-48,50,61-63,65-66H,14-19,24-28H2,1-13H3,(H,55,59)/t30-,31-,32+,33+,34-,35+,39+,40-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.89E+3	n/a	n/a	n/a	n/a	n/a	25
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
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	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM27176 (Desclasinose Azithromycinarylalkyl Hydroxamate, 10) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Show InChI InChI=1S/C44H76N4O12/c1-11-34-44(8,56)39(53)30(6)47(9)24-26(2)23-43(7,55)40(28(4)37(51)29(5)41(54)59-34)60-42-38(52)33(22-27(3)58-42)48(10)25-31-18-20-32(21-19-31)45-35(49)16-14-12-13-15-17-36(50)46-57/h18-21,26-30,33-34,37-40,42,51-53,55-57H,11-17,22-25H2,1-10H3,(H,45,49)(H,46,50)/t26-,27-,28+,29-,30-,33+,34-,37+,38-,39-,40-,42+,43-,44-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.32E+3	n/a	n/a	n/a	n/a	8.0	37
Georgia Institute of Technology					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				J Med Chem 52: 456-68 (2009) Article DOI: 10.1021/jm801128g BindingDB Entry DOI: 10.7270/Q2542KXF
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50491822 (CHEMBL2386909) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair

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