Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'mwakwari' and Initial = 'sc'   

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 6 (Homo sapiens (Human))	BDBM50499349 (CHEMBL4299370) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| Show InChI InChI=1S/C56H94N6O15/c1-16-43-55(10,68)49(66)35(4)46(64)33(2)28-53(8,71-14)50(77-52-47(65)42(60(11)12)27-34(3)73-52)36(5)48(37(6)51(67)75-43)76-45-29-54(9,72-15)56(69,38(7)74-45)32-61(13)30-39-22-24-40(25-23-39)41-31-62(59-57-41)26-20-18-17-19-21-44(63)58-70/h22-25,31,33-38,42-43,45,47-50,52,65-66,68-70H,16-21,26-30,32H2,1-15H3,(H,58,63)/t33-,34+,35+,36-,37-,38-,42-,43-,45-,47+,48+,49+,50-,52-,53-,54+,55-,56-/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	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499361 (CHEMBL4299435) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@H]1[C@@H](C)[C@@H](O[C@@]2([H])O[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@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC |r| 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	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499346 (CHEMBL3736314) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1cccc(c1)-c1cn(CCCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-20-22-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(23-29(3)63-45)53(9)26-33-17-16-18-34(24-33)35-27-54(52-50-35)21-15-13-12-14-19-38(56)51-61/h16-18,24,27-32,36-37,41-43,45,58,61H,11-15,19-23,25-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47+,48-/m1/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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					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 6 (Homo sapiens (Human))	BDBM50499327 (CHEMBL4299447) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@@H](C)N(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)C[C@@H](C)C[C@@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H]1C |r| Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)58(29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67)28-31(2)26-51(8,65)48(73-50-44(61)40(57(11)12)25-32(3)69-50)33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43/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-/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	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499350 (CHEMBL4299426) Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@H](C)O1)O[C@H]1[C@@H](C)[C@@H](O[C@@]2([H])O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC |r| Show InChI InChI=1S/C55H92N6O15/c1-16-42-54(10,67)48(65)34(4)45(63)32(2)27-52(8,70-14)49(76-51-46(64)41(59(11)12)26-33(3)72-51)35(5)47(36(6)50(66)74-42)75-44-28-53(9,71-15)55(68,37(7)73-44)31-60(13)29-38-21-23-39(24-22-38)40-30-61(58-56-40)25-19-17-18-20-43(62)57-69/h21-24,30,32-37,41-42,44,46-49,51,64-65,67-69H,16-20,25-29,31H2,1-15H3,(H,57,62)/t32-,33+,34+,35-,36-,37-,41-,42-,44-,46+,47+,48+,49-,51-,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	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499330 (CHEMBL4299491) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[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@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| 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-/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	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499357 (CHEMBL3736342) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47+,48-/m1/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	7	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499331 (CHEMBL4299417) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[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@H]1C |r| 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-/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	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499320 (CHEMBL3735736) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccc(cc1)-c1cn(CCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46+,47-/m1/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	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499345 (CHEMBL4299449) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)N(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)C[C@H](C)C[C@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H]1C |r| Show InChI InChI=1S/C52H88N6O14/c1-14-40-52(10,65)45(61)34(6)57(28-36-19-21-37(22-20-36)38-29-58(55-53-38)23-17-15-16-18-41(59)54-66)27-30(2)25-50(8,64)47(72-49-43(60)39(56(11)12)24-31(3)68-49)32(4)44(33(5)48(63)70-40)71-42-26-51(9,67-13)46(62)35(7)69-42/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	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase (Plasmodium falciparum (isolate 3D7))	BDBM50324111 (CHEMBL1214760) Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=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)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:54| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum HDAC1				J Med Chem 53: 6100-11 (2010) Article DOI: 10.1021/jm100507q BindingDB Entry DOI: 10.7270/Q29Z954B
					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))	BDBM50499362 (CHEMBL4299470) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[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@H]1C |r| 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-/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	14	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499343 (CHEMBL4299468) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[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@@H]1C |r| Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)60(13)29-33(2)27-52(8,67)49(35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,32-59(11)12)38(7)73-45)76-51-46(64)42(26-34(3)72-51)61(14)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38+,42+,43+,45+,46-,47+,48-,49-,51+,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	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499327 (CHEMBL4299447) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@@H](C)N(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)C[C@@H](C)C[C@@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H]1C |r| Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)58(29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67)28-31(2)26-51(8,65)48(73-50-44(61)40(57(11)12)25-32(3)69-50)33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43/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-/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	16	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499319 (CHEMBL3735212) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1cccc(c1)-c1cn(CCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-19-21-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(22-28(3)62-44)52(9)25-32-16-15-17-33(23-32)34-26-53(51-49-34)20-14-12-13-18-37(55)50-60/h15-17,23,26-31,35-36,40-42,44,57,60H,11-14,18-22,24-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46+,47-/m1/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	18	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499358 (CHEMBL4299467) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[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@H]1C |r| Show InChI InChI=1S/C56H97N7O14/c1-16-44-55(10,69)49(66)38(6)61(13)30-34(2)28-53(8,68)50(36(4)48(37(5)51(67)75-44)76-46-29-54(9,72-15)56(70,33-60(11)12)39(7)74-46)77-52-47(65)43(27-35(3)73-52)62(14)31-40-22-24-41(25-23-40)42-32-63(59-57-42)26-20-18-17-19-21-45(64)58-71/h22-25,32,34-39,43-44,46-50,52,65-66,68-71H,16-21,26-31,33H2,1-15H3,(H,58,64)/t34-,35-,36-,37-,38-,39-,43+,44+,46-,47-,48+,49-,50-,52+,53-,54+,55-,56-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499357 (CHEMBL3736342) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47+,48-/m1/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	21	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499349 (CHEMBL4299370) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| Show InChI InChI=1S/C56H94N6O15/c1-16-43-55(10,68)49(66)35(4)46(64)33(2)28-53(8,71-14)50(77-52-47(65)42(60(11)12)27-34(3)73-52)36(5)48(37(6)51(67)75-43)76-45-29-54(9,72-15)56(69,38(7)74-45)32-61(13)30-39-22-24-40(25-23-39)41-31-62(59-57-41)26-20-18-17-19-21-44(63)58-70/h22-25,31,33-38,42-43,45,47-50,52,65-66,68-70H,16-21,26-30,32H2,1-15H3,(H,58,63)/t33-,34+,35+,36-,37-,38-,42-,43-,45-,47+,48+,49+,50-,52-,53-,54+,55-,56-/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	24	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499355 (CHEMBL4299469) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@@H](C)N(Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)C[C@@H](C)C[C@@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H]1C |r| Show InChI InChI=1S/C51H86N6O14/c1-14-39-51(10,64)44(60)33(6)56(27-35-18-20-36(21-19-35)37-28-57(54-52-37)22-16-15-17-40(58)53-65)26-29(2)24-49(8,63)46(71-48-42(59)38(55(11)12)23-30(3)67-48)31(4)43(32(5)47(62)69-39)70-41-25-50(9,66-13)45(61)34(7)68-41/h18-21,28-34,38-39,41-46,48,59-61,63-65H,14-17,22-27H2,1-13H3,(H,53,58)/t29-,30-,31+,32-,33+,34-,38+,39-,41-,42-,43+,44-,45-,46-,48+,49+,50+,51-/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	25	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499348 (CHEMBL4299407) Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[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@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| Show InChI InChI=1S/C56H94N6O15/c1-16-43-55(10,68)49(66)35(4)46(64)33(2)28-53(8,71-14)50(36(5)48(37(6)51(67)75-43)76-45-29-54(9,72-15)56(69,32-60(11)12)38(7)74-45)77-52-47(65)42(27-34(3)73-52)61(13)30-39-22-24-40(25-23-39)41-31-62(59-57-41)26-20-18-17-19-21-44(63)58-70/h22-25,31,33-38,42-43,45,47-50,52,65-66,68-70H,16-21,26-30,32H2,1-15H3,(H,58,63)/t33-,34+,35+,36-,37-,38+,42-,43-,45+,47+,48+,49+,50-,52-,53-,54-,55-,56+/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	31	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499325 (CHEMBL4299488) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H]1C |r| Show InChI InChI=1S/C56H97N7O14/c1-16-44-55(10,69)49(66)38(6)62(14)30-34(2)28-53(8,68)50(77-52-47(65)43(60(11)12)27-35(3)73-52)36(4)48(37(5)51(67)75-44)76-46-29-54(9,72-15)56(70,39(7)74-46)33-61(13)31-40-22-24-41(25-23-40)42-32-63(59-57-42)26-20-18-17-19-21-45(64)58-71/h22-25,32,34-39,43-44,46-50,52,65-66,68-71H,16-21,26-31,33H2,1-15H3,(H,58,64)/t34-,35-,36-,37-,38-,39-,43+,44+,46-,47-,48+,49-,50-,52+,53-,54+,55-,56-/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	31	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499365 (CHEMBL4299472) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccccc2-c2cn(CCCCCCC(=O)NO)nn2)[C@@H]1C |r| 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)29-37-21-18-19-22-38(37)39-30-59(56-54-39)24-20-16-15-17-23-42(60)55-67/h18-19,21-22,30-36,40-41,43-48,50,61-63,65-67H,14-17,20,23-29H2,1-13H3,(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	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499323 (CHEMBL4299428) Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H]1C |r| Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)61(14)29-33(2)27-52(8,67)49(76-51-46(64)42(59(11)12)26-34(3)72-51)35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,38(7)73-45)32-60(13)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38-,42+,43+,45-,46-,47+,48-,49-,51+,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	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499336 (CHEMBL4299384) Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[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@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| Show InChI InChI=1S/C55H92N6O15/c1-16-42-54(10,67)48(65)34(4)45(63)32(2)27-52(8,70-14)49(35(5)47(36(6)50(66)74-42)75-44-28-53(9,71-15)55(68,31-59(11)12)37(7)73-44)76-51-46(64)41(26-33(3)72-51)60(13)29-38-21-23-39(24-22-38)40-30-61(58-56-40)25-19-17-18-20-43(62)57-69/h21-24,30,32-37,41-42,44,46-49,51,64-65,67-69H,16-20,25-29,31H2,1-15H3,(H,57,62)/t32-,33+,34+,35-,36-,37+,41-,42-,44+,46+,47+,48+,49-,51-,52-,53-,54-,55+/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	33	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499348 (CHEMBL4299407) Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O1)O[C@@H]1[C@H](C)[C@H](O[C@]2([H])O[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@@](C)(O)[C@H](CC)OC(=O)[C@H]1C)OC |r| Show InChI InChI=1S/C56H94N6O15/c1-16-43-55(10,68)49(66)35(4)46(64)33(2)28-53(8,71-14)50(36(5)48(37(6)51(67)75-43)76-45-29-54(9,72-15)56(69,32-60(11)12)38(7)74-45)77-52-47(65)42(27-34(3)73-52)61(13)30-39-22-24-40(25-23-39)41-31-62(59-57-41)26-20-18-17-19-21-44(63)58-70/h22-25,31,33-38,42-43,45,47-50,52,65-66,68-70H,16-21,26-30,32H2,1-15H3,(H,58,63)/t33-,34+,35+,36-,37-,38+,42-,43-,45+,47+,48+,49+,50-,52-,53-,54-,55-,56+/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	33	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase (Plasmodium falciparum (isolate 3D7))	BDBM50324110 (CHEMBL1214759) Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=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)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:53| Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	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 Plasmodium falciparum HDAC1				J Med Chem 53: 6100-11 (2010) Article DOI: 10.1021/jm100507q BindingDB Entry DOI: 10.7270/Q29Z954B
					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 (Plasmodium falciparum (isolate 3D7))	BDBM50324114 (CHEMBL1214761) Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=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)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:55| Show InChI InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum HDAC1				J Med Chem 53: 6100-11 (2010) Article DOI: 10.1021/jm100507q BindingDB Entry DOI: 10.7270/Q29Z954B
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499321 (CHEMBL4299419) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2cccc(c2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@H]1C |r| 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(24-32(3)69-50)58(12)29-37-20-19-21-38(25-37)39-30-59(56-54-39)23-18-16-15-17-22-42(60)55-67/h19-21,25,30-36,40-41,43-48,50,61-63,65-67H,14-18,22-24,26-29H2,1-13H3,(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	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499338 (CHEMBL4299411) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2cccc(c2)-c2cn(CCCCCC(=O)NO)nn2)[C@@H]1C |r| 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(23-31(3)68-49)57(12)28-36-19-18-20-37(24-36)38-29-58(55-53-38)22-17-15-16-21-41(59)54-66/h18-20,24,29-35,39-40,42-47,49,60-62,64-66H,14-17,21-23,25-28H2,1-13H3,(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	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					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))	BDBM50499325 (CHEMBL4299488) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H]1C |r| Show InChI InChI=1S/C56H97N7O14/c1-16-44-55(10,69)49(66)38(6)62(14)30-34(2)28-53(8,68)50(77-52-47(65)43(60(11)12)27-35(3)73-52)36(4)48(37(5)51(67)75-44)76-46-29-54(9,72-15)56(70,39(7)74-46)33-61(13)31-40-22-24-41(25-23-40)42-32-63(59-57-42)26-20-18-17-19-21-45(64)58-71/h22-25,32,34-39,43-44,46-50,52,65-66,68-71H,16-21,26-31,33H2,1-15H3,(H,58,64)/t34-,35-,36-,37-,38-,39-,43+,44+,46-,47-,48+,49-,50-,52+,53-,54+,55-,56-/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 recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499346 (CHEMBL3736314) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1cccc(c1)-c1cn(CCCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-20-22-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(23-29(3)63-45)53(9)26-33-17-16-18-34(24-33)35-27-54(52-50-35)21-15-13-12-14-19-38(56)51-61/h16-18,24,27-32,36-37,41-43,45,58,61H,11-15,19-23,25-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47+,48-/m1/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	55	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					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 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 1 (Homo sapiens (Human))	BDBM50499331 (CHEMBL4299417) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[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@H]1C |r| 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-/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	69	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499351 (CHEMBL4299406) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@H]1[C@@H](C)[C@@H](O[C@@]2([H])O[C@@H](C)C[C@H]([C@@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC |r| Show InChI InChI=1S/C50H81N5O15/c1-14-37-50(10,62)43(59)29(4)40(57)27(2)23-49(9,65-13)45(30(5)42(31(6)46(61)68-37)69-39-24-48(8,64-12)44(60)32(7)67-39)70-47-41(58)36(22-28(3)66-47)54(11)25-33-17-19-34(20-18-33)35-26-55(53-51-35)21-15-16-38(56)52-63/h17-20,26-32,36-37,39,41-45,47,58-60,62-63H,14-16,21-25H2,1-13H3,(H,52,56)/t27-,28+,29+,30-,31-,32-,36-,37-,39-,41+,42+,43+,44-,45-,47-,48+,49-,50-/m1/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	71	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					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 1 (Homo sapiens (Human))	BDBM50499320 (CHEMBL3735736) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccc(cc1)-c1cn(CCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46+,47-/m1/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	73	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499356 (CHEMBL3736170) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccccc1-c1cn(CCCCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-18-15-16-19-34(33)35-27-54(52-50-35)22-17-13-12-14-20-38(56)51-61/h15-16,18-19,27-32,36-37,41-43,45,58,61H,11-14,17,20-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47+,48-/m1/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 recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499360 (CHEMBL3734952) Show SMILES [H][C@]12[C@@H](C)C3=NCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)Cc1ccc(cc1)-c1cn(CCCCC(=O)NO)nn1)[C@](C)(C[C@H]3C)OC |r,c:4| Show InChI InChI=1S/C46H69N7O11/c1-11-35-46(8)40-28(4)37(47-19-21-53(40)44(58)64-46)26(2)23-45(7,60-10)41(29(5)38(55)30(6)42(57)62-35)63-43-39(56)34(22-27(3)61-43)51(9)24-31-15-17-32(18-16-31)33-25-52(50-48-33)20-13-12-14-36(54)49-59/h15-18,25-30,34-35,39-41,43,56,59H,11-14,19-24H2,1-10H3,(H,49,54)/t26-,27-,28+,29+,30-,34+,35-,39-,40-,41-,43+,45+,46-/m1/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	77	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499358 (CHEMBL4299467) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@](C)(O)[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@H]1C |r| Show InChI InChI=1S/C56H97N7O14/c1-16-44-55(10,69)49(66)38(6)61(13)30-34(2)28-53(8,68)50(36(4)48(37(5)51(67)75-44)76-46-29-54(9,72-15)56(70,33-60(11)12)39(7)74-46)77-52-47(65)43(27-35(3)73-52)62(14)31-40-22-24-41(25-23-40)42-32-63(59-57-42)26-20-18-17-19-21-45(64)58-71/h22-25,32,34-39,43-44,46-50,52,65-66,68-71H,16-21,26-31,33H2,1-15H3,(H,58,64)/t34-,35-,36-,37-,38-,39-,43+,44+,46-,47-,48+,49-,50-,52+,53-,54+,55-,56-/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	80	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					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	85.5	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6				J Med Chem 53: 6100-11 (2010) Article DOI: 10.1021/jm100507q BindingDB Entry DOI: 10.7270/Q29Z954B
					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

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