Compile Data Set for Download or QSAR

Found 223 hits with Last Name = 'yan-neale' and Initial = 'y'   

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
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185443 (CHEMBL3824328) Show SMILES Fc1cc(ccc1-n1cc(cn1)-c1ccncc1OCC1CCNCC1)N1CCOCC1 Show InChI InChI=1S/C24H28FN5O2/c25-22-13-20(29-9-11-31-12-10-29)1-2-23(22)30-16-19(14-28-30)21-5-8-27-15-24(21)32-17-18-3-6-26-7-4-18/h1-2,5,8,13-16,18,26H,3-4,6-7,9-12,17H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350831 (CHEMBL1819273) Show SMILES CC(C)N(CCc1c(C)nn2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H28N4O2/c1-17(2)26(15-13-21-18(3)24-27-14-5-4-6-22(21)27)16-20-9-7-19(8-10-20)11-12-23(28)25-29/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,25,28)/b12-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350832 (CHEMBL1819274) Show SMILES CCc1nn2ccccc2c1CCN(Cc1ccc(\C=C\C(=O)NO)cc1)C(C)C Show InChI InChI=1S/C24H30N4O2/c1-4-22-21(23-7-5-6-15-28(23)25-22)14-16-27(18(2)3)17-20-10-8-19(9-11-20)12-13-24(29)26-30/h5-13,15,18,30H,4,14,16-17H2,1-3H3,(H,26,29)/b13-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185439 (CHEMBL3823975) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC[C@H]1CC[C@H](N)CC1 |r,wU:29.33,wD:26.29,(15.54,-1.65,;14.31,-1.69,;13.51,-.37,;11.97,-.41,;11.23,-1.77,;12.04,-3.08,;13.58,-3.04,;9.69,-1.81,;8.89,-.5,;7.35,-.54,;6.62,-1.89,;7.42,-3.21,;8.96,-3.17,;5.09,-2.05,;4.06,-.91,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-1.34,-5.39,;-2.68,-6.16,;-2.68,-7.7,;-1.34,-8.47,;-1.34,-9.7,;-.01,-7.7,;-.01,-6.16,)| Show InChI InChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3/t20-,22-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350818 (CHEMBL1819257) Show SMILES COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C26H26N4O3/c1-33-24-13-15-28-17-22(24)26-21(20-4-2-3-5-23(20)29-26)12-14-27-16-19-8-6-18(7-9-19)10-11-25(31)30-32/h2-11,13,15,17,27,29,32H,12,14,16H2,1H3,(H,30,31)/b11-10+	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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350827 (CHEMBL1819267) Show SMILES CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:21.22| Show InChI InChI=1S/C23H28N4O2/c1-23(2,3)21-18(19-5-4-13-25-22(19)26-21)12-14-24-15-17-8-6-16(7-9-17)10-11-20(28)27-29/h4-11,13,24,29H,12,14-15H2,1-3H3,(H,25,26)(H,27,28)	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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185433 (CHEMBL3824068) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1 Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to MELK (unknown origin) expressed in Escherichia coli by SPR analysis				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350835 (CHEMBL1819272) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C25H24N4O2/c30-24(28-31)14-13-19-9-11-20(12-10-19)18-26-16-15-22-23-8-4-5-17-29(23)27-25(22)21-6-2-1-3-7-21/h1-14,17,26,31H,15-16,18H2,(H,28,30)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185433 (CHEMBL3824068) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1 Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350820 (CHEMBL1819260) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C24H29N3O2/c1-24(2,3)23-20(19-6-4-5-7-21(19)26-23)14-15-25-16-18-10-8-17(9-11-18)12-13-22(28)27-29/h4-13,25-26,29H,14-16H2,1-3H3,(H,27,28)/b13-12+	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	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314628 ((E)-N-Hydroxy-3-{4-[3-(2-methyl-1H-indol-3-yl)pyrr...) Show SMILES Cc1[nH]c2ccccc2c1C1CCN(Cc2ccc(\C=C\C(=O)NO)cc2)C1 Show InChI InChI=1S/C23H25N3O2/c1-16-23(20-4-2-3-5-21(20)24-16)19-12-13-26(15-19)14-18-8-6-17(7-9-18)10-11-22(27)25-28/h2-11,19,24,28H,12-15H2,1H3,(H,25,27)/b11-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350833 (CHEMBL1819275) Show SMILES CC(C)N(CCc1c(nn2ccccc12)-c1ccccc1)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C28H30N4O2/c1-21(2)31(20-23-13-11-22(12-14-23)15-16-27(33)30-34)19-17-25-26-10-6-7-18-32(26)29-28(25)24-8-4-3-5-9-24/h3-16,18,21,34H,17,19-20H2,1-2H3,(H,30,33)/b16-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350830 (CHEMBL1819270) Show SMILES Cc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C20H22N4O2/c1-15-18(19-4-2-3-13-24(19)22-15)11-12-21-14-17-7-5-16(6-8-17)9-10-20(25)23-26/h2-10,13,21,26H,11-12,14H2,1H3,(H,23,25)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314637 ((E)-3-{4-[3-(2-tert-Butyl-1H-indol-3-yl)piperidin-...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2)C1 Show InChI InChI=1S/C27H33N3O2/c1-27(2,3)26-25(22-8-4-5-9-23(22)28-26)21-7-6-16-30(18-21)17-20-12-10-19(11-13-20)14-15-24(31)29-32/h4-5,8-15,21,28,32H,6-7,16-18H2,1-3H3,(H,29,31)/b15-14+	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	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314630 ((E)-N-Hydroxy-3-(4-{1-[2-(2-methyl-1H-indol-3-yl)e...) Show SMILES Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C24H27N3O2/c1-17-20(21-5-2-3-6-22(21)25-17)14-16-27-15-4-7-23(27)19-11-8-18(9-12-19)10-13-24(28)26-29/h2-3,5-6,8-13,23,25,29H,4,7,14-16H2,1H3,(H,26,28)/b13-10+	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	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350821 (CHEMBL1819261) Show SMILES CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185436 (CHEMBL3823874) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC1CCCCC1 Show InChI InChI=1S/C25H31N5O/c1-28-13-15-29(16-14-28)21-7-9-22(10-8-21)30-19-20(17-27-30)24-11-12-26-18-25(24)31-23-5-3-2-4-6-23/h7-12,17-19,23H,2-6,13-16H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350826 (CHEMBL1819266) Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ncccc23)cc1 |w:5.5| Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-19-17(16)2-1-10-21-19/h1-8,10,13,20,25H,9,11-12H2,(H,21,22)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185433 (CHEMBL3824068) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1 Show InChI InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of full-length MELK (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314627 ((E)-N-Hydroxy-3-{4-[3-(2-methyl-1H-indol-3-yl)pipe...) Show SMILES Cc1[nH]c2ccccc2c1C1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2)C1 Show InChI InChI=1S/C24H27N3O2/c1-17-24(21-6-2-3-7-22(21)25-17)20-5-4-14-27(16-20)15-19-10-8-18(9-11-19)12-13-23(28)26-29/h2-3,6-13,20,25,29H,4-5,14-16H2,1H3,(H,26,28)/b13-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350829 (CHEMBL1819269) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnn3ccccc23)cc1 Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-23-12-2-1-3-18(17)23/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185437 (CHEMBL3822465) Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC1CCNCC1 Show InChI InChI=1S/C24H30N6O/c1-28-12-14-29(15-13-28)20-2-4-21(5-3-20)30-18-19(16-27-30)23-8-11-26-17-24(23)31-22-6-9-25-10-7-22/h2-5,8,11,16-18,22,25H,6-7,9-10,12-15H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185434 (CHEMBL3823302) Show SMILES C(Oc1cnccc1-c1cnn(c1)-c1ccc(cc1)N1CCOCC1)C1CCNCC1 Show InChI InChI=1S/C24H29N5O2/c1-3-22(4-2-21(1)28-11-13-30-14-12-28)29-17-20(15-27-29)23-7-10-26-16-24(23)31-18-19-5-8-25-9-6-19/h1-4,7,10,15-17,19,25H,5-6,8-9,11-14,18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350838 (CHEMBL1819271) Show SMILES CCc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H24N4O2/c1-2-19-18(20-5-3-4-14-25(20)23-19)12-13-22-15-17-8-6-16(7-9-17)10-11-21(26)24-27/h3-11,14,22,27H,2,12-13,15H2,1H3,(H,24,26)/b11-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314642 ((E)-3-{4-[(R)-3-(2-tert-Butyl-1H-indol-3-yl)piperi...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2F)C1 |r| Show InChI InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350824 (CHEMBL1819264) Show SMILES Cc1[nH]c2nccnc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:18.19| Show InChI InChI=1S/C19H21N5O2/c1-13-16(18-19(23-13)22-11-10-21-18)8-9-20-12-15-4-2-14(3-5-15)6-7-17(25)24-26/h2-7,10-11,20,26H,8-9,12H2,1H3,(H,22,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19428 ((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...) Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185435 (CHEMBL3823918) Show SMILES CC(C)COc1cnccc1-c1cnn(c1)-c1ccc(cc1)N1CCN(C)CC1 Show InChI InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50314642 ((E)-3-{4-[(R)-3-(2-tert-Butyl-1H-indol-3-yl)piperi...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2F)C1 |r| Show InChI InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC3 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314640 ((E)-3-{4-[3-(2-tert-Butyl-1H-indol-3-yl)piperidin-...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2F)C1 Show InChI InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+	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	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350828 (CHEMBL1819268) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnc3ccccn23)cc1 Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-18-3-1-2-12-23(17)18/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+	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	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314635 ((E)-N-Hydroxy-3-{4-[3-(1H-indol-3-yl)piperidin-1-y...) Show SMILES ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C23H25N3O2/c27-23(25-28)12-11-17-7-9-18(10-8-17)15-26-13-3-4-19(16-26)21-14-24-22-6-2-1-5-20(21)22/h1-2,5-12,14,19,24,28H,3-4,13,15-16H2,(H,25,27)/b12-11+	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350822 (CHEMBL1819262) Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3cccnc23)cc1 |w:5.5| Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-17-2-1-10-21-19(16)17/h1-8,10,13,20,22,25H,9,11-12H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314636 ((E)-N-Hydroxy-3-{4-[3-(2-phenyl-1H-indol-3-yl)pipe...) Show SMILES ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c2c([nH]c3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C29H29N3O2/c33-27(31-34)17-16-21-12-14-22(15-13-21)19-32-18-6-9-24(20-32)28-25-10-4-5-11-26(25)30-29(28)23-7-2-1-3-8-23/h1-5,7-8,10-17,24,30,34H,6,9,18-20H2,(H,31,33)/b17-16+	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350817 (CHEMBL1819256) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)-c2ccccn2)cc1 Show InChI InChI=1S/C25H24N4O2/c30-24(29-31)13-12-18-8-10-19(11-9-18)17-26-16-14-21-20-5-1-2-6-22(20)28-25(21)23-7-3-4-15-27-23/h1-13,15,26,28,31H,14,16-17H2,(H,29,30)/b13-12+	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350816 (CHEMBL1819255) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C26H25N3O2/c30-25(29-31)15-14-19-10-12-20(13-11-19)18-27-17-16-23-22-8-4-5-9-24(22)28-26(23)21-6-2-1-3-7-21/h1-15,27-28,31H,16-18H2,(H,29,30)/b15-14+	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350813 (CHEMBL1819141) Show SMILES CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H27N3O2/c1-2-14-26(15-13-20-16-24-22-6-4-3-5-21(20)22)17-19-9-7-18(8-10-19)11-12-23(27)25-28/h3-12,16,24,28H,2,13-15,17H2,1H3,(H,25,27)/b12-11+	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350810 (CHEMBL1819138) Show SMILES Cc1[nH]c2ccccc2c1CCN(CCF)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H26FN3O2/c1-17-20(21-4-2-3-5-22(21)25-17)12-14-27(15-13-24)16-19-8-6-18(7-9-19)10-11-23(28)26-29/h2-11,25,29H,12-16H2,1H3,(H,26,28)/b11-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314633 (CHEMBL1093362 | N-hydroxy-3-(2-(2-(2-methyl-1H-ind...) Show SMILES Cc1[nH]c2ccccc2c1CCN1CCc2ccc(\C=C\C(=O)NO)cc2C1 Show InChI InChI=1S/C23H25N3O2/c1-16-20(21-4-2-3-5-22(21)24-16)11-13-26-12-10-18-8-6-17(14-19(18)15-26)7-9-23(27)25-28/h2-9,14,24,28H,10-13,15H2,1H3,(H,25,27)/b9-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50185444 (CHEMBL3822876) Show SMILES Fc1ccccc1-n1cc(cn1)-c1ccncc1OCC1CCNCC1 Show InChI InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...				J Med Chem 59: 4711-23 (2016) Article DOI: 10.1021/acs.jmedchem.6b00052 BindingDB Entry DOI: 10.7270/Q2MK6FTG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314643 ((E)-3-{4-[(S)-3-(2-tert-Butyl-1H-indol-3-yl)piperi...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2F)C1 |r| Show InChI InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM25150 ((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...) Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1 Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of purified recombinant HDAC1				Bioorg Med Chem Lett 21: 4909-12 (2011) Article DOI: 10.1016/j.bmcl.2011.06.015 BindingDB Entry DOI: 10.7270/Q2542NZQ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19428 ((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...) Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19428 ((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...) Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of purified recombinant HDAC1				Bioorg Med Chem Lett 21: 4909-12 (2011) Article DOI: 10.1016/j.bmcl.2011.06.015 BindingDB Entry DOI: 10.7270/Q2542NZQ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50134232 ((E)-N-Hydroxy-3-(4-{[2-(1H-indol-3-yl)-ethylamino]...) Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C20H21N3O2/c24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19/h1-10,14,21-22,25H,11-13H2,(H,23,24)/b10-9+	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	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314639 ((E)-3-{3-Fluoro-4-[3-(2-phenyl-1H-indol-3-yl)piper...) Show SMILES ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c2c([nH]c3ccccc23)-c2ccccc2)c(F)c1 Show InChI InChI=1S/C29H28FN3O2/c30-25-17-20(13-15-27(34)32-35)12-14-22(25)18-33-16-6-9-23(19-33)28-24-10-4-5-11-26(24)31-29(28)21-7-2-1-3-8-21/h1-5,7-8,10-15,17,23,31,35H,6,9,16,18-19H2,(H,32,34)/b15-13+	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	16	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50349504 (CHEMBL1808644) Show SMILES ONC(=O)\C=C\c1ccc2CN(CCc3c[nH]c4ccccc34)Cc2c1 Show InChI InChI=1S/C21H21N3O2/c25-21(23-26)8-6-15-5-7-17-13-24(14-18(17)11-15)10-9-16-12-22-20-4-2-1-3-19(16)20/h1-8,11-12,22,26H,9-10,13-14H2,(H,23,25)/b8-6+	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	16	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of purified recombinant HDAC1				Bioorg Med Chem Lett 21: 4909-12 (2011) Article DOI: 10.1016/j.bmcl.2011.06.015 BindingDB Entry DOI: 10.7270/Q2542NZQ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50350834 (CHEMBL1819259) Show SMILES Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 |(-6.03,-13.03,;-4.7,-12.25,;-3.29,-12.87,;-2.26,-11.72,;-3.04,-10.39,;-2.42,-8.98,;-4.56,-10.72,;-5.71,-9.69,;-7.22,-10.01,;-8,-8.67,;-9.51,-8.34,;-9.98,-6.87,;-8.94,-5.73,;-7.44,-6.05,;-6.96,-7.52,;-5.55,-8.15,;-4.21,-7.37,;-2.88,-8.14,;-1.54,-7.37,;-.21,-8.14,;1.12,-7.37,;1.12,-5.82,;2.45,-5.05,;3.79,-5.82,;5.12,-5.04,;6.46,-5.81,;7.79,-5.03,;7.78,-3.49,;9.12,-5.8,;10.45,-5.02,;3.79,-7.37,;2.46,-8.14,)| Show InChI InChI=1S/C25H26N4O3/c1-16-24(17(2)32-29-16)25-21(20-5-3-4-6-22(20)27-25)13-14-26-15-19-9-7-18(8-10-19)11-12-23(30)28-31/h3-12,26-27,31H,13-15H2,1-2H3,(H,28,30)/b12-11+	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of HDAC1				J Med Chem 54: 4752-72 (2011) Article DOI: 10.1021/jm200388e BindingDB Entry DOI: 10.7270/Q23N24DW
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50314641 ((E)-3-{4-[3-(2-tert-Butyl-1H-indol-3-yl)piperidin-...) Show SMILES CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(\C=C\C(=O)NO)cc2Cl)C1 Show InChI InChI=1S/C27H32ClN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+	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	19	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay				J Med Chem 53: 2952-63 (2010) Article DOI: 10.1021/jm100007m BindingDB Entry DOI: 10.7270/Q20V8CZC
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50349485 (CHEMBL1808625) Show SMILES Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1 Show InChI InChI=1S/C22H21N3O3/c1-14-19(18-4-2-3-5-20(18)23-14)11-22(27)25-12-16-8-6-15(10-17(16)13-25)7-9-21(26)24-28/h2-10,23,28H,11-13H2,1H3,(H,24,26)/b9-7+	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	20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of purified recombinant HDAC1				Bioorg Med Chem Lett 21: 4909-12 (2011) Article DOI: 10.1016/j.bmcl.2011.06.015 BindingDB Entry DOI: 10.7270/Q2542NZQ
					More data for this Ligand-Target Pair

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