Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'white' and Initial = 'jh'   

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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50379086 (CHEMBL2012521 | CHEMBL2012522 | LY-377604) Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r| Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting				ACS Med Chem Lett 2: 583-586 (2011) Article DOI: 10.1021/ml200071k BindingDB Entry DOI: 10.7270/Q20R9QDP
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50379086 (CHEMBL2012521 | CHEMBL2012522 | LY-377604) Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r| Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting				ACS Med Chem Lett 2: 583-586 (2011) Article DOI: 10.1021/ml200071k BindingDB Entry DOI: 10.7270/Q20R9QDP
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320744 (CHEMBL1164227 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]S(=O)(=O)C(F)(F)F)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H40F3NO4S/c1-17(6-3-4-13-29-34(32,33)25(26,27)28)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(30)16-21(31)15-18/h8-9,17,20-23,29-31H,3-7,10-16H2,1-2H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320746 (CHEMBL1165164 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]S(=O)(=O)c1ccccc1)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365264 (CHEMBL1738926) Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50365264 (CHEMBL1738926) Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	28.4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320745 (CHEMBL1165082 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6]-[#6]-[#6]S(=O)(=O)[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C28H49NO4S/c1-4-5-17-34(32,33)29-16-7-6-9-21(2)26-13-14-27-23(10-8-15-28(26,27)3)12-11-22-18-24(30)20-25(31)19-22/h11-12,21,24-27,29-31H,4-10,13-20H2,1-3H3/b23-12+/t21-,24-,25-,26-,27+,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50365264 (CHEMBL1738926) Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	29.9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50365463 (CHEMBL1232461) Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	32.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair
Histone deacetylase 3 (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 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 US Patent	n/a	n/a	33.8	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320738 (CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#16])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365463 (CHEMBL1232461) Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	36.1	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50365463 (CHEMBL1232461) Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	42.4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis				J Med Chem 54: 3827-38 (2011) Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320735 (CHEMBL1164992 | triciferol) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1 |r| Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50329614 ((6R)-N-(2-aminophenyl)-6-((1R,7aR)-4-(2-((3R,5S)-3...) Show SMILES [#6]-[#6@H](\[#6]=[#6](/[#6])\[#6]=[#6]\[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C32H44N2O3/c1-21(10-15-31(37)34-30-9-5-4-8-29(30)33)17-22(2)27-13-14-28-24(7-6-16-32(27,28)3)12-11-23-18-25(35)20-26(36)19-23/h4-5,8-12,15,17,22,25-28,35-36H,6-7,13-14,16,18-20,33H2,1-3H3,(H,34,37)/b15-10+,21-17+,24-12+/t22-,25-,26-,27-,28+,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	107	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR-LBD by fluorescence polarization competition assay				J Med Chem 53: 7461-5 (2010) Article DOI: 10.1021/jm1007159 BindingDB Entry DOI: 10.7270/Q2V9889V
					More data for this Ligand-Target Pair
Histone deacetylase 3 (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 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	150	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC3 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320737 ((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	185	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320748 (CHEMBL1164243 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]S([#7])(=O)=O)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H44N2O4S/c1-18(7-4-3-5-14-27-32(26,30)31)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(28)17-22(29)16-19/h9-10,18,21-24,27-29H,3-8,11-17H2,1-2H3,(H2,26,30,31)/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	196	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC2 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320742 (CHEMBL1164225 | N-((R)-4-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#7]S([#6])(=O)=O)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C24H41NO4S/c1-17(6-5-13-25-30(3,28)29)22-10-11-23-19(7-4-12-24(22,23)2)9-8-18-14-20(26)16-21(27)15-18/h8-9,17,20-23,25-27H,4-7,10-16H2,1-3H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	213	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320736 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	248	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320737 ((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	248	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR-LBD by fluorescence polarization competition assay				J Med Chem 53: 7461-5 (2010) Article DOI: 10.1021/jm1007159 BindingDB Entry DOI: 10.7270/Q2V9889V
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320747 (CHEMBL1164241 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]S([#7])(=O)=O)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C24H42N2O4S/c1-17(6-3-4-13-26-31(25,29)30)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(27)16-21(28)15-18/h8-9,17,20-23,26-28H,3-7,10-16H2,1-2H3,(H2,25,29,30)/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320743 (CHEMBL1164226 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]S([#6])(=O)=O)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H43NO4S/c1-18(7-4-5-14-26-31(3,29)30)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,26-28H,4-8,11-17H2,1-3H3/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	321	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					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	350	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC6 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50320741 ((R)-N-(2-Aminophenyl)-5-((1R,3aS,7aR,E)-4-(2-((3R,...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C30H44N2O3/c1-20(7-5-11-29(35)32-28-10-4-3-9-27(28)31)25-14-15-26-22(8-6-16-30(25,26)2)13-12-21-17-23(33)19-24(34)18-21/h3-4,9-10,12-13,20,23-26,33-34H,5-8,11,14-19,31H2,1-2H3,(H,32,35)/b22-13+/t20-,23-,24-,25-,26+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	524	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242915 (US9428447, DK-406) Show SMILES CCC(CC)(c1ccc(cc1)C(=O)NCCCCCC(=O)NO)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:29.30| Show InChI InChI=1S/C31H46N2O5/c1-7-31(8-2,25-17-18-26(22(3)20-25)38-21-27(34)30(4,5)6)24-15-13-23(14-16-24)29(36)32-19-11-9-10-12-28(35)33-37/h13-18,20,27,34,37H,7-12,19,21H2,1-6H3,(H,32,36)(H,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	557	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50320735 (CHEMBL1164992 | triciferol) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1 |r| Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC6 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					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 US Patent	n/a	n/a	580	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242910 (US9428447, DK-362) Show SMILES CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCCCCC(=O)NO)c(C)c1 |w:11.11| Show InChI InChI=1S/C33H50N2O5/c1-8-33(9-2,26-16-18-28(24(4)21-26)40-22-29(36)32(5,6)7)25-15-17-27(23(3)20-25)31(38)34-19-13-11-10-12-14-30(37)35-39/h15-18,20-21,29,36,39H,8-14,19,22H2,1-7H3,(H,34,38)(H,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242912 (US9428447, DK-367) Show SMILES CCC(CC)(c1ccc(OCCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:27.28| Show InChI InChI=1S/C30H45NO5/c1-7-30(8-2,24-15-18-26(22(3)20-24)36-21-27(32)29(4,5)6)23-13-16-25(17-14-23)35-19-11-9-10-12-28(33)31-34/h13-18,20,27,32,34H,7-12,19,21H2,1-6H3,(H,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.57E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50320738 (CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#16])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC6 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242914 (US9428447, DK-405) Show SMILES CCC(CC)(c1ccc(OCCCCC(=O)NO)cc1)c1ccc(OCCC(C)(C)C)c(C)c1 Show InChI InChI=1S/C29H43NO4/c1-7-29(8-2,24-14-17-26(22(3)21-24)34-20-18-28(4,5)6)23-12-15-25(16-13-23)33-19-10-9-11-27(31)30-32/h12-17,21,32H,7-11,18-20H2,1-6H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242906 (US9428447, DK-319) Show SMILES CCC(CC)(c1ccc(OCCCCCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:28.29| Show InChI InChI=1S/C31H47NO5/c1-8-31(9-2,25-15-17-27(23(4)20-25)37-21-28(33)30(5,6)7)24-14-16-26(22(3)19-24)36-18-12-10-11-13-29(34)32-35/h14-17,19-20,28,33,35H,8-13,18,21H2,1-7H3,(H,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.65E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50320736 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC6 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242913 (US9428447, DK-381) Show SMILES CCC(CC)(c1ccc(OCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:26.27| Show InChI InChI=1S/C29H43NO5/c1-7-29(8-2,22-12-15-24(16-13-22)34-18-10-9-11-27(32)30-33)23-14-17-25(21(3)19-23)35-20-26(31)28(4,5)6/h12-17,19,26,31,33H,7-11,18,20H2,1-6H3,(H,30,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.13E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50320740 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C24H39NO4/c1-16(5-3-7-23(28)25-29)21-10-11-22-18(6-4-12-24(21,22)2)9-8-17-13-19(26)15-20(27)14-17/h8-9,16,19-22,26-27,29H,3-7,10-15H2,1-2H3,(H,25,28)/b18-9+/t16-,19-,20-,21-,22+,24-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC3 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242909 (US9428447, DK-361) Show SMILES CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCCCC(=O)NO)c(C)c1 |w:11.11| Show InChI InChI=1S/C32H48N2O5/c1-8-32(9-2,25-15-17-27(23(4)20-25)39-21-28(35)31(5,6)7)24-14-16-26(22(3)19-24)30(37)33-18-12-10-11-13-29(36)34-38/h14-17,19-20,28,35,38H,8-13,18,21H2,1-7H3,(H,33,37)(H,34,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242908 (US9428447, DK-347) Show SMILES CCC(CC)(c1ccc(OCCCCCCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:29.30| Show InChI InChI=1S/C32H49NO5/c1-8-32(9-2,26-16-18-28(24(4)21-26)38-22-29(34)31(5,6)7)25-15-17-27(23(3)20-25)37-19-13-11-10-12-14-30(35)33-36/h15-18,20-21,29,34,36H,8-14,19,22H2,1-7H3,(H,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.94E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242916 (US9428447, JF-B06) Show SMILES CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(=O)ON)c(C)c1 Show InChI InChI=1S/C23H30N2O6/c1-5-23(6-2,17-7-9-19(15(3)11-17)29-13-21(26)25-28)18-8-10-20(16(4)12-18)30-14-22(27)31-24/h7-12,28H,5-6,13-14,24H2,1-4H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242907 (US9428447, DK-320) Show SMILES CCC(CC)(c1ccc(OCCCCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:27.28| Show InChI InChI=1S/C30H45NO5/c1-8-30(9-2,24-14-16-26(22(4)19-24)36-20-27(32)29(5,6)7)23-13-15-25(21(3)18-23)35-17-11-10-12-28(33)31-34/h13-16,18-19,27,32,34H,8-12,17,20H2,1-7H3,(H,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.03E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM242911 (US9428447, DK-366) Show SMILES CCC(CC)(c1ccc(OCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 |w:23.24| Show InChI InChI=1S/C26H37NO5/c1-7-26(8-2,19-9-12-21(13-10-19)31-17-24(29)27-30)20-11-14-22(18(3)15-20)32-16-23(28)25(4,5)6/h9-15,23,28,30H,7-8,16-17H2,1-6H3,(H,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50320740 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C24H39NO4/c1-16(5-3-7-23(28)25-29)21-10-11-22-18(6-4-12-24(21,22)2)9-8-17-13-19(26)15-20(27)14-17/h8-9,16,19-22,26-27,29H,3-7,10-15H2,1-2H3,(H,25,28)/b18-9+/t16-,19-,20-,21-,22+,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC6 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM242901 (US9428447, JFD-15) Show SMILES CCC(CC)(c1ccc(OCCCC(=O)NO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 |r| Show InChI InChI=1S/C29H43NO5/c1-8-29(9-2,22-12-14-24(20(3)17-22)34-16-10-11-27(32)30-33)23-13-15-25(21(4)18-23)35-19-26(31)28(5,6)7/h12-15,17-18,26,31,33H,8-11,16,19H2,1-7H3,(H,30,32)/t26-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.83E+3	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50320735 (CHEMBL1164992 | triciferol) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1 |r| Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC2 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50320735 (CHEMBL1164992 | triciferol) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1 |r| Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC3 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50320736 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC3 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50320736 ((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...) Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of HDAC2 after 10 mins by fluorometric assay				Bioorg Med Chem 18: 4119-37 (2010) Article DOI: 10.1016/j.bmc.2010.03.078 BindingDB Entry DOI: 10.7270/Q2154J17
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM242899 (US9428447, JF-B53) Show SMILES CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(C)(C)O)c(C)c1 Show InChI InChI=1S/C25H35NO5/c1-7-25(8-2,19-9-11-21(17(3)13-19)30-15-23(27)26-29)20-10-12-22(18(4)14-20)31-16-24(5,6)28/h9-14,28-29H,7-8,15-16H2,1-6H3,(H,26,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	8.1	37
The Royal Institution for the Advancement of Learning/McGill University US Patent					Assay Description Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-...				US Patent US9428447 (2016) BindingDB Entry DOI: 10.7270/Q2TX3D9H
					More data for this Ligand-Target Pair

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