Compile Data Set for Download or QSAR

Found 971 hits with Last Name = 'liou' and Initial = 'jp'   

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
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ROCK1 expressed in baculovirus expression system by Kinase-Glo luminescent Assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.9b01033 BindingDB Entry DOI: 10.7270/Q2ZK5M83
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ROCK2 expressed in baculovirus expression system by Kinase-Glo luminescent Assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.9b01033 BindingDB Entry DOI: 10.7270/Q2ZK5M83
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM108255 (US8609833, 86) Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C16H23N5O3/c1-2-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-5-3-4-6-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to A1 receptor (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.9b01033 BindingDB Entry DOI: 10.7270/Q2ZK5M83
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50118812 ((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to A3 receptor (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.9b01033 BindingDB Entry DOI: 10.7270/Q2ZK5M83
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM50598611 (CHEMBL5187502) Show SMILES CN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1 Show InChI	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01946 BindingDB Entry DOI: 10.7270/Q2D79GFS
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ROCK2 by Kinase-Glo luminescent assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.9b01033 BindingDB Entry DOI: 10.7270/Q2ZK5M83
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50070947 (2-ethyl-1'-methylspiro[2,3-dihydrobenzo[b]furan-3,...) Show SMILES CCC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C15H21NO2/c1-3-13-15(7-9-16(2)10-8-15)11-5-4-6-12(17)14(11)18-13/h4-6,13,17H,3,7-10H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50070948 (1',2-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-(...) Show SMILES CC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C14H19NO2/c1-10-14(6-8-15(2)9-7-14)11-4-3-5-12(16)13(11)17-10/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50026752 (1-Methyl-4-phenyl-piperidine-4-carboxylic acid eth...) Show SMILES CCOC(=O)C1(CCN(C)CC1)c1ccccc1 Show InChI InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	PubMed	451	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50070946 (1',3'-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-...) Show SMILES CC1CN(C)CCC11COc2c1cccc2O Show InChI InChI=1S/C14H19NO2/c1-10-8-15(2)7-6-14(10)9-17-13-11(14)4-3-5-12(13)16/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50070946 (1',3'-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-...) Show SMILES CC1CN(C)CCC11COc2c1cccc2O Show InChI InChI=1S/C14H19NO2/c1-10-8-15(2)7-6-14(10)9-17-13-11(14)4-3-5-12(13)16/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50070947 (2-ethyl-1'-methylspiro[2,3-dihydrobenzo[b]furan-3,...) Show SMILES CCC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C15H21NO2/c1-3-13-15(7-9-16(2)10-8-15)11-5-4-6-12(17)14(11)18-13/h4-6,13,17H,3,7-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	853	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50070946 (1',3'-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-...) Show SMILES CC1CN(C)CCC11COc2c1cccc2O Show InChI InChI=1S/C14H19NO2/c1-10-8-15(2)7-6-14(10)9-17-13-11(14)4-3-5-12(13)16/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50070946 (1',3'-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-...) Show SMILES CC1CN(C)CCC11COc2c1cccc2O Show InChI InChI=1S/C14H19NO2/c1-10-8-15(2)7-6-14(10)9-17-13-11(14)4-3-5-12(13)16/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50070949 (1'-methylspiro[2,3-dihydrobenzo[b]furan-3,4'-(hexa...) Show SMILES CN1CCC2(COc3c2cccc3O)CC1 Show InChI InChI=1S/C13H17NO2/c1-14-7-5-13(6-8-14)9-16-12-10(13)3-2-4-11(12)15/h2-4,15H,5-9H2,1H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.87E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM50548039 (CHEMBL4798513) Show SMILES COc1ccc(CCCN[C@@H]2CCCC2CN[C@H]2CCC[C@@H]2CNCCCCN[C@@H]2CCC[C@H]2CN)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human LSD1 preincubated for 10 mins followed by H3(1-20)K4-dimethylated (K4me2) peptide substrate addition and measured after 30 mins b...				Citation and Details Article DOI: 10.1039/d0md00141d BindingDB Entry DOI: 10.7270/Q23R0XGK
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50070948 (1',2-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-(...) Show SMILES CC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C14H19NO2/c1-10-14(6-8-15(2)9-7-14)11-4-3-5-12(16)13(11)17-10/h3-5,10,16H,6-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50026752 (1-Methyl-4-phenyl-piperidine-4-carboxylic acid eth...) Show SMILES CCOC(=O)C1(CCN(C)CC1)c1ccccc1 Show InChI InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50070948 (1',2-dimethylspiro[2,3-dihydrobenzo[b]furan-3,4'-(...) Show SMILES CC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C14H19NO2/c1-10-14(6-8-15(2)9-7-14)11-4-3-5-12(16)13(11)17-10/h3-5,10,16H,6-9H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50070949 (1'-methylspiro[2,3-dihydrobenzo[b]furan-3,4'-(hexa...) Show SMILES CN1CCC2(COc3c2cccc3O)CC1 Show InChI InChI=1S/C13H17NO2/c1-14-7-5-13(6-8-14)9-16-12-10(13)3-2-4-11(12)15/h2-4,15H,5-9H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50070949 (1'-methylspiro[2,3-dihydrobenzo[b]furan-3,4'-(hexa...) Show SMILES CN1CCC2(COc3c2cccc3O)CC1 Show InChI InChI=1S/C13H17NO2/c1-14-7-5-13(6-8-14)9-16-12-10(13)3-2-4-11(12)15/h2-4,15H,5-9H2,1H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50070947 (2-ethyl-1'-methylspiro[2,3-dihydrobenzo[b]furan-3,...) Show SMILES CCC1Oc2c(cccc2O)C11CCN(C)CC1 Show InChI InChI=1S/C15H21NO2/c1-3-13-15(7-9-16(2)10-8-15)11-5-4-6-12(17)14(11)18-13/h4-6,13,17H,3,7-10H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Binding affinity of the compound against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs				Bioorg Med Chem Lett 8: 1813-8 (1999) BindingDB Entry DOI: 10.7270/Q2K073D5
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50603177 (CHEMBL5200566) Show SMILES CN(CCCOc1cc(NC(=O)CCCCCCCCC(=O)NO)ccc1Cl)CC#C Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01726 BindingDB Entry DOI: 10.7270/Q2FJ2MVK
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50245492 (CHEMBL4082554) Show SMILES [H][C@@]12C[C@@]([H])(C=C1)[C@@H]([C@@H]2NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r,c:5| Show InChI InChI=1S/C25H25N3O5S/c1-15-12-18(21-4-2-3-5-22(21)26-15)14-33-19-8-10-20(11-9-19)34(31,32)28-24-17-7-6-16(13-17)23(24)25(29)27-30/h2-12,16-17,23-24,28,30H,13-14H2,1H3,(H,27,29)/t16-,17+,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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins ...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50241905 (CHEMBL4080164) Show SMILES Cl.Cc1[nH]c2ccccc2c1CCNCc1cccc(\C=C\C(=O)NO)c1 Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-7-2-3-8-20(19)23-15)11-12-22-14-17-6-4-5-16(13-17)9-10-21(25)24-26/h2-10,13,22-23,26H,11-12,14H2,1H3,(H,24,25)/b10-9+	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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505038 (CHEMBL4516232) Show SMILES [Br-].Cn1ncc(c1C[N+](C)(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[N+]([O-])=O Show InChI InChI=1S/C25H25BrN8O3/c1-32-23(22(14-29-32)33(36)37)15-34(2,3)11-5-8-24(35)30-19-9-10-21-20(13-19)25(28-16-27-21)31-18-7-4-6-17(26)12-18/h4-10,12-14,16H,11,15H2,1-3H3,(H-,27,28,30,31,35)/p+1/b8-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505039 (CHEMBL4439982) Show SMILES [Br-].C[N+](C)(C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C27H25BrN6O3/c1-34(2,17-19-8-11-23(12-9-19)33(36)37)14-4-7-26(35)31-22-10-13-25-24(16-22)27(30-18-29-25)32-21-6-3-5-20(28)15-21/h3-13,15-16,18H,14,17H2,1-2H3,(H-,29,30,31,32,35)/p+1/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505037 (CHEMBL4473277) Show SMILES [Br-].Cn1cc(nc1C[N+](C)(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[N+]([O-])=O Show InChI InChI=1S/C25H25BrN8O3/c1-32-14-22(33(36)37)31-23(32)15-34(2,3)11-5-8-24(35)29-19-9-10-21-20(13-19)25(28-16-27-21)30-18-7-4-6-17(26)12-18/h4-10,12-14,16H,11,15H2,1-3H3,(H-,27,28,29,30,35)/p+1/b8-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505036 (CHEMBL4540138) Show SMILES [Br-].Cn1c(C[N+](C)(C)C\C=C\C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)ccc1[N+]([O-])=O Show InChI InChI=1S/C26H26BrN7O3/c1-32-21(10-12-25(32)33(36)37)16-34(2,3)13-5-8-24(35)30-20-9-11-23-22(15-20)26(29-17-28-23)31-19-7-4-6-18(27)14-19/h4-12,14-15,17H,13,16H2,1-3H3,(H-,28,29,30,31,35)/p+1/b8-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505035 (CHEMBL4527121) Show SMILES [Br-].C[N+](C)(C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+]([O-])=O Show InChI InChI=1S/C27H25BrN6O3/c1-34(2,17-19-7-3-4-10-25(19)33(36)37)14-6-11-26(35)31-22-12-13-24-23(16-22)27(30-18-29-24)32-21-9-5-8-20(28)15-21/h3-13,15-16,18H,14,17H2,1-2H3,(H-,29,30,31,32,35)/p+1/b11-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50505040 (CHEMBL4560430) Show SMILES [Br-].Cn1cnc(c1C[N+](C)(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[N+]([O-])=O Show InChI InChI=1S/C25H25BrN8O3/c1-32-16-29-25(33(36)37)22(32)14-34(2,3)11-5-8-23(35)30-19-9-10-21-20(13-19)24(28-15-27-21)31-18-7-4-6-17(26)12-18/h4-10,12-13,15-16H,11,14H2,1-3H3,(H-,27,28,30,31,35)/p+1/b8-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50247556 (CHEMBL4104117) Show SMILES ONC(=O)c1ccc(CNc2cccc3cccnc23)cc1 Show InChI InChI=1S/C17H15N3O2/c21-17(20-22)14-8-6-12(7-9-14)11-19-15-5-1-3-13-4-2-10-18-16(13)15/h1-10,19,22H,11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.291	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substra...				J Med Chem 61: 905-917 (2018) Article DOI: 10.1021/acs.jmedchem.7b01404 BindingDB Entry DOI: 10.7270/Q2Q81GGB
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50603180 (CHEMBL5178014) Show SMILES CN(CCCOc1cc(NCc2ccc(cc2)C(=O)NO)ccc1Cl)CC#C Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01726 BindingDB Entry DOI: 10.7270/Q2FJ2MVK
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50241901 (CHEMBL4065026) Show SMILES Cn1ccc2c(CCNS(=O)(=O)c3ccc(\C=C\C(=O)NO)cc3)cccc12 Show InChI InChI=1S/C20H21N3O4S/c1-23-14-12-18-16(3-2-4-19(18)23)11-13-21-28(26,27)17-8-5-15(6-9-17)7-10-20(24)22-25/h2-10,12,14,21,25H,11,13H2,1H3,(H,22,24)/b10-7+	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	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236621 (CHEMBL4078142) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O5S/c1-15-13-16(19-5-2-3-7-21(19)24-15)14-31-17-9-11-18(12-10-17)32(29,30)26-22-8-4-6-20(22)23(27)25-28/h2-3,5,7,9-13,20,22,26,28H,4,6,8,14H2,1H3,(H,25,27)/t20-,22+/m0/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins ...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15581 (CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...) Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00966 BindingDB Entry DOI: 10.7270/Q2X352D4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50245498 (CHEMBL4083562) Show SMILES CC(n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCCCC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F Show InChI InChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human ASK1 using STK3 peptide as substrate incubated for 30 mins followed by ATP addition measured for 3 hrs by TR-FRET ass...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50247553 (CHEMBL4095667) Show SMILES ONC(=O)c1ccc(CNc2cccc3ncccc23)cc1 Show InChI InChI=1S/C17H15N3O2/c21-17(20-22)13-8-6-12(7-9-13)11-19-16-5-1-4-15-14(16)3-2-10-18-15/h1-10,19,22H,11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.795	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substra...				J Med Chem 61: 905-917 (2018) Article DOI: 10.1021/acs.jmedchem.7b01404 BindingDB Entry DOI: 10.7270/Q2Q81GGB
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50241906 (CHEMBL4069853) Show SMILES ONC(=O)\C=C\c1ccc(cc1)S(=O)(=O)NCCc1cccc2[nH]ccc12 Show InChI InChI=1S/C19H19N3O4S/c23-19(22-24)9-6-14-4-7-16(8-5-14)27(25,26)21-13-10-15-2-1-3-18-17(15)11-12-20-18/h1-9,11-12,20-21,24H,10,13H2,(H,22,23)/b9-6+	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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50386657 (CHEMBL2048746) Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay				J Med Chem 55: 3777-91 (2012) Article DOI: 10.1021/jm300197a BindingDB Entry DOI: 10.7270/Q2CR5VD7
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15581 (CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...) Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01726 BindingDB Entry DOI: 10.7270/Q2FJ2MVK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50241905 (CHEMBL4080164) Show SMILES Cl.Cc1[nH]c2ccccc2c1CCNCc1cccc(\C=C\C(=O)NO)c1 Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-7-2-3-8-20(19)23-15)11-12-22-14-17-6-4-5-16(13-17)9-10-21(25)24-26/h2-10,13,22-23,26H,11-12,14H2,1H3,(H,24,25)/b10-9+	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50005711 (CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...) Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/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	PDB Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114602 BindingDB Entry DOI: 10.7270/Q2CJ8JF1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50241906 (CHEMBL4069853) Show SMILES ONC(=O)\C=C\c1ccc(cc1)S(=O)(=O)NCCc1cccc2[nH]ccc12 Show InChI InChI=1S/C19H19N3O4S/c23-19(22-24)9-6-14-4-7-16(8-5-14)27(25,26)21-13-10-15-2-1-3-18-17(15)11-12-20-18/h1-9,11-12,20-21,24H,10,13H2,(H,22,23)/b9-6+	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
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50241901 (CHEMBL4065026) Show SMILES Cn1ccc2c(CCNS(=O)(=O)c3ccc(\C=C\C(=O)NO)cc3)cccc12 Show InChI InChI=1S/C20H21N3O4S/c1-23-14-12-18-16(3-2-4-19(18)23)11-13-21-28(26,27)17-8-5-15(6-9-17)7-10-20(24)22-25/h2-10,12,14,21,25H,11,13H2,1H3,(H,22,24)/b10-7+	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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University (TMU) Curated by ChEMBL					Assay Description Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis				Eur J Med Chem 134: 13-23 (2017) Article DOI: 10.1016/j.ejmech.2017.03.079 BindingDB Entry DOI: 10.7270/Q2154K5F
					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	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay				J Med Chem 55: 3777-91 (2012) Article DOI: 10.1021/jm300197a BindingDB Entry DOI: 10.7270/Q2CR5VD7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM24346 (N-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1cn(Cc2ccc(F)cc2)nn1 Show InChI InChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of HDAC6 (unknown origin)				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111725 BindingDB Entry DOI: 10.7270/Q2V1286G
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 971 total )  |  Next  |  Last  >>

Jump to: