Compile Data Set for Download or QSAR

Found 1050 hits with Last Name = 'niu' and Initial = 't'   

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
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50198702 ((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...) Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7| Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50198702 ((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...) Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7| Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from mGluR5 in rat brain membrane				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50198702 ((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...) Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7| Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50123005 (2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...) Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1 Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50123005 (2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...) Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1 Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from mGluR5 in rat brain membrane				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50084137 (2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...) Show SMILES Cc1cccc(n1)C#Cc1ccccc1 Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from mGluR5 in rat brain membrane				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50084137 (2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...) Show SMILES Cc1cccc(n1)C#Cc1ccccc1 Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50094186 ((-)1aS,7aS -2-Hydroxyimino-1a,2-dihydro-1H-7-oxa-c...) Show SMILES CCOC(=O)[C@]12CC1C(N=O)c1ccccc1O2 Show InChI InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,11H,2,7H2,1H3/t9?,11?,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from mGluR5 in rat brain membrane				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50094186 ((-)1aS,7aS -2-Hydroxyimino-1a,2-dihydro-1H-7-oxa-c...) Show SMILES CCOC(=O)[C@]12CC1C(N=O)c1ccccc1O2 Show InChI InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,11H,2,7H2,1H3/t9?,11?,13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells				Bioorg Med Chem 15: 903-14 (2006) Article DOI: 10.1016/j.bmc.2006.10.038 BindingDB Entry DOI: 10.7270/Q25D8SNC
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183286 (4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N,...) Show SMILES CC(C)CN(CC(C)C)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C18H23F6NO2/c1-11(2)9-25(10-12(3)4)15(26)13-5-7-14(8-6-13)16(27,17(19,20)21)18(22,23)24/h5-8,11-12,27H,9-10H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183304 (CHEMBL380487 | N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3...) Show SMILES CCN(CCC#N)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C15H14F6N2O2/c1-2-23(9-3-8-22)12(24)10-4-6-11(7-5-10)13(25,14(16,17)18)15(19,20)21/h4-7,25H,2-3,9H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188891 (CHEMBL3828518) Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1 Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188898 (CHEMBL3828636) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cccnc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C22H24N10O3/c1-30(22-24-11-15(12-25-22)21(33)29-34)13-16-26-17-19(31(16)2)27-18(14-4-3-5-23-10-14)28-20(17)32-6-8-35-9-7-32/h3-5,10-12,34H,6-9,13H2,1-2H3,(H,29,33)	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	0.490	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188892 (CHEMBL3828492) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cccc(O)c1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C23H25N9O4/c1-30(23-24-11-15(12-25-23)22(34)29-35)13-17-26-18-20(31(17)2)27-19(14-4-3-5-16(33)10-14)28-21(18)32-6-8-36-9-7-32/h3-5,10-12,33,35H,6-9,13H2,1-2H3,(H,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188899 (CHEMBL3827517) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccncc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C22H24N10O3/c1-30(22-24-11-15(12-25-22)21(33)29-34)13-16-26-17-19(31(16)2)27-18(14-3-5-23-6-4-14)28-20(17)32-7-9-35-10-8-32/h3-6,11-12,34H,7-10,13H2,1-2H3,(H,29,33)	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	0.550	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University and Collaborative Innovation Center Curated by ChEMBL					Assay Description Inhibition of HER4 (unknown origin)				Eur J Med Chem 169: 121-143 (2019) Article DOI: 10.1016/j.ejmech.2019.02.077 BindingDB Entry DOI: 10.7270/Q2PR80BX
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188637 (CHEMBL3827814) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(N)cc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C23H26N10O3/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-17-27-18-20(32(17)2)28-19(14-3-5-16(24)6-4-14)29-21(18)33-7-9-36-10-8-33/h3-6,11-12,35H,7-10,13,24H2,1-2H3,(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188636 (CHEMBL3827296) Show SMILES CN(C)c1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1 Show InChI InChI=1S/C25H30N10O3/c1-32(2)18-7-5-16(6-8-18)21-29-22-20(23(30-21)35-9-11-38-12-10-35)28-19(34(22)4)15-33(3)25-26-13-17(14-27-25)24(36)31-37/h5-8,13-14,37H,9-12,15H2,1-4H3,(H,31,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT6A [507-778] (Homo sapiens)	BDBM534094 (WO2022081807, Example 201) Show SMILES COc1ccc(cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1)N1CCCC1c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022081807	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Kat6a inhibitory activities of the compounds described in the present invention were quantified using a Fluorescence Resonance Energy Transfer (TR-FR...				Citation and Details BindingDB Entry DOI: 10.7270/Q20868HP
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM29589 (Faridak | LBH-589 | LBH-589B | Panobinostat | US10...) Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.830	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate after 30 mins by fluorescence assay				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183290 (CHEMBL205506 | pyrrolidin-1-yl-[4-(2,2,2-trifluoro...) Show SMILES OC(c1ccc(cc1)C(=O)N1CCCC1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C14H13F6NO2/c15-13(16,17)12(23,14(18,19)20)10-5-3-9(4-6-10)11(22)21-7-1-2-8-21/h3-6,23H,1-2,7-8H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188726 (CHEMBL3827865) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(cc1)S(C)(=O)=O)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C24H27N9O5S/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(29-22(19)33-8-10-38-11-9-33)15-4-6-17(7-5-15)39(3,36)37/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Polyamine deacetylase HDAC10 (Homo sapiens (Human))	BDBM50188899 (CHEMBL3827517) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccncc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C22H24N10O3/c1-30(22-24-11-15(12-25-22)21(33)29-34)13-16-26-17-19(31(16)2)27-18(14-3-5-23-6-4-14)28-20(17)32-7-9-35-10-8-32/h3-6,11-12,34H,7-10,13H2,1-2H3,(H,29,33)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.860	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AM...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188729 (CHEMBL3828180) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc2OCOc2c1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C24H25N9O5/c1-31(24-25-10-15(11-26-24)23(34)30-35)12-18-27-19-21(32(18)2)28-20(29-22(19)33-5-7-36-8-6-33)14-3-4-16-17(9-14)38-13-37-16/h3-4,9-11,35H,5-8,12-13H2,1-2H3,(H,30,34)	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	0.970	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183294 (CHEMBL204287 | piperidin-1-yl-[4-(2,2,2-trifluoro-...) Show SMILES OC(c1ccc(cc1)C(=O)N1CCCCC1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C15H15F6NO2/c16-14(17,18)13(24,15(19,20)21)11-6-4-10(5-7-11)12(23)22-8-2-1-3-9-22/h4-7,24H,1-3,8-9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188900 (CHEMBL3827738) Show SMILES CCn1c(CN(C)c2ncc(cn2)C(=O)NO)nc2c(nc(nc12)-c1ccc(OC)cc1)N1CCOCC1 Show InChI InChI=1S/C25H29N9O4/c1-4-34-19(15-32(2)25-26-13-17(14-27-25)24(35)31-36)28-20-22(33-9-11-38-12-10-33)29-21(30-23(20)34)16-5-7-18(37-3)8-6-16/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35)	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
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188725 (CHEMBL3827650) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(C)cc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C24H27N9O3/c1-15-4-6-16(7-5-15)20-28-21-19(22(29-20)33-8-10-36-11-9-33)27-18(32(21)3)14-31(2)24-25-12-17(13-26-24)23(34)30-35/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188758 (CHEMBL3828408) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(Cl)c(c1)C(F)(F)F)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C24H23ClF3N9O3/c1-35(23-29-10-14(11-30-23)22(38)34-39)12-17-31-18-20(36(17)2)32-19(33-21(18)37-5-7-40-8-6-37)13-3-4-16(25)15(9-13)24(26,27)28/h3-4,9-11,39H,5-8,12H2,1-2H3,(H,34,38)	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	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM29589 (Faridak | LBH-589 | LBH-589B | Panobinostat | US10...) Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis				J Med Chem 59: 1455-70 (2016) Article DOI: 10.1021/acs.jmedchem.5b01342 BindingDB Entry DOI: 10.7270/Q2T155H3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188890 (CHEMBL3827794) Show SMILES COc1cc(cc(OC)c1OC)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1 Show InChI InChI=1S/C26H31N9O6/c1-33(26-27-12-16(13-28-26)25(36)32-37)14-19-29-20-23(34(19)2)30-22(31-24(20)35-6-8-41-9-7-35)15-10-17(38-3)21(40-5)18(11-15)39-4/h10-13,37H,6-9,14H2,1-5H3,(H,32,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183287 (CHEMBL202688 | N-benzyl-N-methyl-4-(2,2,2-trifluor...) Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C18H15F6NO2/c1-25(11-12-5-3-2-4-6-12)15(26)13-7-9-14(10-8-13)16(27,17(19,20)21)18(22,23)24/h2-10,27H,11H2,1H3	PDB Reactome pathway 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
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188959 (CHEMBL3827894) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cnc(N)nc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C21H24N12O3/c1-31(21-25-9-13(10-26-21)19(34)30-35)11-14-27-15-17(32(14)2)28-16(12-7-23-20(22)24-8-12)29-18(15)33-3-5-36-6-4-33/h7-10,35H,3-6,11H2,1-2H3,(H,30,34)(H2,22,23,24)	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	1	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188897 (CHEMBL3827281) Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1 Show InChI InChI=1S/C23H26N10O4/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-16-27-18-20(32(16)2)28-19(14-4-5-17(36-3)24-10-14)29-21(18)33-6-8-37-9-7-33/h4-5,10-12,35H,6-9,13H2,1-3H3,(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188893 (CHEMBL3828747) Show SMILES CN(Cc1nc2c(nc(Cl)nc2n1C)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C17H20ClN9O3/c1-25(17-19-7-10(8-20-17)15(28)24-29)9-11-21-12-13(26(11)2)22-16(18)23-14(12)27-3-5-30-6-4-27/h7-8,29H,3-6,9H2,1-2H3,(H,24,28)	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50189006 (CHEMBL3826997) Show SMILES CCNc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1 Show InChI InChI=1S/C25H30N10O3/c1-4-26-18-7-5-16(6-8-18)21-30-22-20(23(31-21)35-9-11-38-12-10-35)29-19(34(22)3)15-33(2)25-27-13-17(14-28-25)24(36)32-37/h5-8,13-14,26,37H,4,9-12,15H2,1-3H3,(H,32,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188894 (CHEMBL3827004) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cncnc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C21H23N11O3/c1-30(21-24-9-14(10-25-21)20(33)29-34)11-15-26-16-18(31(15)2)27-17(13-7-22-12-23-8-13)28-19(16)32-3-5-35-6-4-32/h7-10,12,34H,3-6,11H2,1-2H3,(H,29,33)	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188895 (CHEMBL3827660) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(N)nc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C22H25N11O3/c1-31(22-25-10-14(11-26-22)21(34)30-35)12-16-27-17-19(32(16)2)28-18(13-3-4-15(23)24-9-13)29-20(17)33-5-7-36-8-6-33/h3-4,9-11,35H,5-8,12H2,1-2H3,(H2,23,24)(H,30,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183328 (CHEMBL206852 | morpholin-4-yl-[4-(2,2,2-trifluoro-...) Show SMILES OC(c1ccc(cc1)C(=O)N1CCOCC1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C14H13F6NO3/c15-13(16,17)12(23,14(18,19)20)10-3-1-9(2-4-10)11(22)21-5-7-24-8-6-21/h1-4,23H,5-8H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.14	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University and Collaborative Innovation Center Curated by ChEMBL					Assay Description Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay				Eur J Med Chem 169: 121-143 (2019) Article DOI: 10.1016/j.ejmech.2019.02.077 BindingDB Entry DOI: 10.7270/Q2PR80BX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM29589 (Faridak | LBH-589 | LBH-589B | Panobinostat | US10...) Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+	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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50188959 (CHEMBL3827894) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cnc(N)nc1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C21H24N12O3/c1-31(21-25-9-13(10-26-21)19(34)30-35)11-14-27-15-17(32(14)2)28-16(12-7-23-20(22)24-8-12)29-18(15)33-3-5-36-6-4-33/h7-10,35H,3-6,11H2,1-2H3,(H,30,34)(H2,22,23,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-g...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188903 (CHEMBL3827612) Show SMILES CCn1c(CN(C)c2ncc(cn2)C(=O)NO)nc2c(nc(nc12)-c1ccc(N)cc1)N1CCOCC1 Show InChI InChI=1S/C24H28N10O3/c1-3-34-18(14-32(2)24-26-12-16(13-27-24)23(35)31-36)28-19-21(33-8-10-37-11-9-33)29-20(30-22(19)34)15-4-6-17(25)7-5-15/h4-7,12-13,36H,3,8-11,14,25H2,1-2H3,(H,31,35)	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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT6A [507-778] (Homo sapiens)	BDBM533971 (WO2022081807, Example 78) Show SMILES CCOc1ccc(cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1)C(C)(C)C Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022081807	n/a	n/a	1.41	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Kat6a inhibitory activities of the compounds described in the present invention were quantified using a Fluorescence Resonance Energy Transfer (TR-FR...				Citation and Details BindingDB Entry DOI: 10.7270/Q20868HP
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT6A [507-778] (Homo sapiens)	BDBM533872 (WO2022081807, Example 5) Show SMILES Fc1cc(cc2oc(cc12)C(=O)NS(=O)(=O)c1c(OCc2ccccc2)cccc1OC1CCC1)N1CCC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022081807	n/a	n/a	1.42	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Kat6a inhibitory activities of the compounds described in the present invention were quantified using a Fluorescence Resonance Energy Transfer (TR-FR...				Citation and Details BindingDB Entry DOI: 10.7270/Q20868HP
					More data for this Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial (Homo sapiens (Human))	BDBM50183298 (CHEMBL202689 | N-methoxy-N-methyl-4-(2,2,2-trifluo...) Show SMILES CON(C)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C12H11F6NO3/c1-19(22-2)9(20)7-3-5-8(6-4-7)10(21,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharma USA, LLC. Curated by ChEMBL					Assay Description Inhibition of MCD				J Med Chem 49: 1517-25 (2006) Article DOI: 10.1021/jm050109n BindingDB Entry DOI: 10.7270/Q2C828XZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188889 (CHEMBL3828289) Show SMILES COc1ccc(cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1)C(F)(F)F Show InChI InChI=1S/C25H26F3N9O4/c1-35(24-29-11-14(12-30-24)23(38)34-39)13-18-31-19-21(36(18)2)32-20(33-22(19)37-6-8-41-9-7-37)16-10-15(25(26,27)28)4-5-17(16)40-3/h4-5,10-12,39H,6-9,13H2,1-3H3,(H,34,38)	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188909 (CHEMBL3827317) Show SMILES CCn1c(CN(C)c2ncc(cn2)C(=O)NO)nc2c(nc(nc12)-c1ccc(OC)nc1)N1CCOCC1 Show InChI InChI=1S/C24H28N10O4/c1-4-34-17(14-32(2)24-26-12-16(13-27-24)23(35)31-36)28-19-21(33-7-9-38-10-8-33)29-20(30-22(19)34)15-5-6-18(37-3)25-11-15/h5-6,11-13,36H,4,7-10,14H2,1-3H3,(H,31,35)	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188896 (CHEMBL3828628) Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cnc2ccccc2c1)N1CCOCC1)c1ncc(cn1)C(=O)NO Show InChI InChI=1S/C26H26N10O3/c1-34(26-28-13-18(14-29-26)25(37)33-38)15-20-30-21-23(35(20)2)31-22(32-24(21)36-7-9-39-10-8-36)17-11-16-5-3-4-6-19(16)27-12-17/h3-6,11-14,38H,7-10,15H2,1-2H3,(H,33,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50188961 (CHEMBL3622533) Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1 Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
West China Hospital of Sichuan University Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 (482 residues) by Color-de-Lys assay				J Med Chem 59: 5488-504 (2016) Article DOI: 10.1021/acs.jmedchem.6b00579 BindingDB Entry DOI: 10.7270/Q2T155K0
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT6A [507-778] (Homo sapiens)	BDBM534119 (WO2022081807, Example 226) Show SMILES CC(C)(C)c1ccc(OCC2CC2)c(c1)S(=O)(=O)NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022081807	n/a	n/a	1.79	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Kat6a inhibitory activities of the compounds described in the present invention were quantified using a Fluorescence Resonance Energy Transfer (TR-FR...				Citation and Details BindingDB Entry DOI: 10.7270/Q20868HP
					More data for this Ligand-Target Pair

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