Compile Data Set for Download or QSAR

Found 225 hits with Last Name = 'kong' 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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50537125 (CHEMBL1851667) Show SMILES OC(=O)CCCn1nc(ccc1=N)-c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C21H21N3O3/c22-20-13-12-19(23-24(20)14-4-7-21(25)26)17-8-10-18(11-9-17)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-13,22H,4,7,14-15H2,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					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	17	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50378769 (CHEMBL1204074) Show SMILES On1ncc(C2CCNCC2)c1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C20H21N3O/c24-23-20(19(14-22-23)16-9-11-21-12-10-16)18-8-4-7-17(13-18)15-5-2-1-3-6-15/h1-8,13-14,16,21,24H,9-12H2	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268330 (CHEMBL4060953) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(ccc2N)-c2ccccc2)cc2C=C(COc12)[N+]([O-])=O |c:34| Show InChI InChI=1S/C30H32N4O6/c1-2-39-27-18-23(15-22-16-24(34(37)38)19-40-30(22)27)32-28(35)11-7-4-8-12-29(36)33-26-17-21(13-14-25(26)31)20-9-5-3-6-10-20/h3,5-6,9-10,13-18H,2,4,7-8,11-12,19,31H2,1H3,(H,32,35)(H,33,36)	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	128	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268329 (CHEMBL4095143) Show SMILES CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(ccc2N)-c2ccccc2)cc2C=C(COc12)[N+]([O-])=O |c:35| Show InChI InChI=1S/C31H34N4O6/c1-2-40-28-19-24(16-23-17-25(35(38)39)20-41-31(23)28)33-29(36)12-8-3-4-9-13-30(37)34-27-18-22(14-15-26(27)32)21-10-6-5-7-11-21/h5-7,10-11,14-19H,2-4,8-9,12-13,20,32H2,1H3,(H,33,36)(H,34,37)	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	179	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50378763 (CHEMBL1204077) Show SMILES On1cc(C2CCNCC2)c(n1)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C20H21N3O/c24-23-14-19(16-9-11-21-12-10-16)20(22-23)18-8-4-7-17(13-18)15-5-2-1-3-6-15/h1-8,13-14,16,21,24H,9-12H2	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268331 (CHEMBL4069623) Show SMILES CCOc1cc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc2C=C(COc12)[N+]([O-])=O |c:28| Show InChI InChI=1S/C25H30N4O6/c1-2-34-22-15-18(13-17-14-19(29(32)33)16-35-25(17)22)27-23(30)11-5-3-4-6-12-24(31)28-21-10-8-7-9-20(21)26/h7-10,13-15H,2-6,11-12,16,26H2,1H3,(H,27,30)(H,28,31)	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	232	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50001572 ((gabazine)4-[6-Imino-3-(4-methoxy-phenyl)-6H-pyrid...) Show SMILES COc1ccc(cc1)-c1ccc(=N)n(CCCC(O)=O)n1 Show InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19410 (CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...) Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)	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	271	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268332 (CHEMBL4103874) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc2C=C(COc12)[N+]([O-])=O |c:27| Show InChI InChI=1S/C24H28N4O6/c1-2-33-21-14-17(12-16-13-18(28(31)32)15-34-24(16)21)26-22(29)10-4-3-5-11-23(30)27-20-9-7-6-8-19(20)25/h6-9,12-14H,2-5,10-11,15,25H2,1H3,(H,26,29)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	288	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268328 (CHEMBL4072341) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(ccc2N)-c2ccc(C)s2)cc2C=C(COc12)[N+]([O-])=O |c:34| Show InChI InChI=1S/C29H32N4O6S/c1-3-38-25-16-21(13-20-14-22(33(36)37)17-39-29(20)25)31-27(34)7-5-4-6-8-28(35)32-24-15-19(10-11-23(24)30)26-12-9-18(2)40-26/h9-16H,3-8,17,30H2,1-2H3,(H,31,34)(H,32,35)	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	366	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268331 (CHEMBL4069623) Show SMILES CCOc1cc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc2C=C(COc12)[N+]([O-])=O |c:28| Show InChI InChI=1S/C25H30N4O6/c1-2-34-22-15-18(13-17-14-19(29(32)33)16-35-25(17)22)27-23(30)11-5-3-4-6-12-24(31)28-21-10-8-7-9-20(21)26/h7-10,13-15H,2-6,11-12,16,26H2,1H3,(H,27,30)(H,28,31)	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	439	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268327 (CHEMBL4075124) Show SMILES CCOc1cc(NC(=O)CCCCCNC(=O)[C@H](N)Cc2ccccc2)cc2C=C(COc12)[N+]([O-])=O |r,c:29| Show InChI InChI=1S/C26H32N4O6/c1-2-35-23-16-20(14-19-15-21(30(33)34)17-36-25(19)23)29-24(31)11-7-4-8-12-28-26(32)22(27)13-18-9-5-3-6-10-18/h3,5-6,9-10,14-16,22H,2,4,7-8,11-13,17,27H2,1H3,(H,28,32)(H,29,31)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	448	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19410 (CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...) Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)	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	505	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268330 (CHEMBL4060953) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(ccc2N)-c2ccccc2)cc2C=C(COc12)[N+]([O-])=O |c:34| Show InChI InChI=1S/C30H32N4O6/c1-2-39-27-18-23(15-22-16-24(34(37)38)19-40-30(22)27)32-28(35)11-7-4-8-12-29(36)33-26-17-21(13-14-25(26)31)20-9-5-3-6-10-20/h3,5-6,9-10,13-18H,2,4,7-8,11-12,19,31H2,1H3,(H,32,35)(H,33,36)	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	659	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50268319 (CHEMBL4103290) Show SMILES CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2C=C(COc12)[N+]([O-])=O |r,c:28| Show InChI InChI=1S/C25H30N4O6/c1-2-34-22-15-19(13-18-14-20(29(32)33)16-35-24(18)22)28-23(30)10-6-7-11-27-25(31)21(26)12-17-8-4-3-5-9-17/h3-5,8-9,13-15,21H,2,6-7,10-12,16,26H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	742	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268332 (CHEMBL4103874) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc2C=C(COc12)[N+]([O-])=O |c:27| Show InChI InChI=1S/C24H28N4O6/c1-2-33-21-14-17(12-16-13-18(28(31)32)15-34-24(16)21)26-22(29)10-4-3-5-11-23(30)27-20-9-7-6-8-19(20)25/h6-9,12-14H,2-5,10-11,15,25H2,1H3,(H,26,29)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	759	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268329 (CHEMBL4095143) Show SMILES CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(ccc2N)-c2ccccc2)cc2C=C(COc12)[N+]([O-])=O |c:35| Show InChI InChI=1S/C31H34N4O6/c1-2-40-28-19-24(16-23-17-25(35(38)39)20-41-31(23)28)33-29(36)12-8-3-4-9-13-30(37)34-27-18-22(14-15-26(27)32)21-10-6-5-7-11-21/h5-7,10-11,14-19H,2-4,8-9,12-13,20,32H2,1H3,(H,33,36)(H,34,37)	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	827	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50333649 ((3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(...) Show SMILES CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O |r| Show InChI InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mi...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00454 BindingDB Entry DOI: 10.7270/Q2BC43C6
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268327 (CHEMBL4075124) Show SMILES CCOc1cc(NC(=O)CCCCCNC(=O)[C@H](N)Cc2ccccc2)cc2C=C(COc12)[N+]([O-])=O |r,c:29| Show InChI InChI=1S/C26H32N4O6/c1-2-35-23-16-20(14-19-15-21(30(33)34)17-36-25(19)23)29-24(31)11-7-4-8-12-28-26(32)22(27)13-18-9-5-3-6-10-18/h3,5-6,9-10,14-16,22H,2,4,7-8,11-13,17,27H2,1H3,(H,28,32)(H,29,31)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50535803 (CHEMBL4554678) Show SMILES [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@](C)(CC1=C(O)C(=O)C=C(CCCS(O)(=O)=O)C1=O)[C@@H]2C |r,c:15,t:4,20| Show InChI InChI=1S/C24H34O6S/c1-15-7-5-9-19-16(2)23(3,10-11-24(15,19)4)14-18-21(26)17(13-20(25)22(18)27)8-6-12-31(28,29)30/h7,13,16,19,27H,5-6,8-12,14H2,1-4H3,(H,28,29,30)/t16-,19+,23-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50209683 ((R)-2-(4-(9-bromo-2,3-dimethylnaphtho[2,3-b]thioph...) Show SMILES Cc1sc2c(Br)c3ccccc3c(-c3cc(C)c(O[C@H](Cc4ccccc4)C(O)=O)c(C)c3)c2c1C Show InChI InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1	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	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mi...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00454 BindingDB Entry DOI: 10.7270/Q2BC43C6
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268328 (CHEMBL4072341) Show SMILES CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(ccc2N)-c2ccc(C)s2)cc2C=C(COc12)[N+]([O-])=O |c:34| Show InChI InChI=1S/C29H32N4O6S/c1-3-38-25-16-21(13-20-14-22(33(36)37)17-39-29(20)25)31-27(34)7-5-4-6-8-28(35)32-24-15-19(10-11-23(24)30)26-12-9-18(2)40-26/h9-16H,3-8,17,30H2,1-2H3,(H,31,34)(H,32,35)	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	1.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50525189 (CHEMBL4458674) Show SMILES OC(=O)CC1CNC=N1 |c:7| Show InChI InChI=1S/C5H8N2O2/c8-5(9)1-4-2-6-3-7-4/h3-4H,1-2H2,(H,6,7)(H,8,9)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50525189 (CHEMBL4458674) Show SMILES OC(=O)CC1CNC=N1 |c:7| Show InChI InChI=1S/C5H8N2O2/c8-5(9)1-4-2-6-3-7-4/h3-4H,1-2H2,(H,6,7)(H,8,9)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50367949 (CHEMBL1788265) Show SMILES OC(=O)C[C@H]1CCNC1 |r| Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50575001 (CHEMBL2310311) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-c2cc(-[#6])c(-[#6](-[#8])=O)c(-[#8])c2-[#6]=[#6]1 |r,c:26| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mi...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00454 BindingDB Entry DOI: 10.7270/Q2BC43C6
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50367949 (CHEMBL1788265) Show SMILES OC(=O)C[C@H]1CCNC1 |r| Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50013223 (CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...) Show SMILES OC(=O)C[C@@H]1CCNC1 Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3 (Homo sapiens (Human))	BDBM50013223 (CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...) Show SMILES OC(=O)C[C@@H]1CCNC1 Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2 (Homo sapiens (Human))	BDBM50525189 (CHEMBL4458674) Show SMILES OC(=O)CC1CNC=N1 |c:7| Show InChI InChI=1S/C5H8N2O2/c8-5(9)1-4-2-6-3-7-4/h3-4H,1-2H2,(H,6,7)(H,8,9)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50268319 (CHEMBL4103290) Show SMILES CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2C=C(COc12)[N+]([O-])=O |r,c:28| Show InChI InChI=1S/C25H30N4O6/c1-2-34-22-15-19(13-18-14-20(29(32)33)16-35-24(18)22)28-23(30)10-6-7-11-27-25(31)21(26)12-17-8-4-3-5-9-17/h3-5,8-9,13-15,21H,2,6-7,10-12,16,26H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China. Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after ...				Bioorg Med Chem 25: 4123-4132 (2017) Article DOI: 10.1016/j.bmc.2017.05.062 BindingDB Entry DOI: 10.7270/Q27H1N23
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent betaine transporter (Homo sapiens (Human))	BDBM50525188 (CHEMBL4526098) Show SMILES NC1=NC(CC(O)=O)CN1 |t:1| Show InChI InChI=1S/C5H9N3O2/c6-5-7-2-3(8-5)1-4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2 (Homo sapiens (Human))	BDBM50525189 (CHEMBL4458674) Show SMILES OC(=O)CC1CNC=N1 |c:7| Show InChI InChI=1S/C5H8N2O2/c8-5(9)1-4-2-6-3-7-4/h3-4H,1-2H2,(H,6,7)(H,8,9)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent betaine transporter (Homo sapiens (Human))	BDBM50525188 (CHEMBL4526098) Show SMILES NC1=NC(CC(O)=O)CN1 |t:1| Show InChI InChI=1S/C5H9N3O2/c6-5-7-2-3(8-5)1-4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50535802 (CHEMBL4567748) Show SMILES [H][C@]1(CC[C@@H](C)c2c(O)c(O)c(cc12)C(O)=O)[C@@H](C)CCC[C@@H](C)COC(=O)CC(C)C |r| Show InChI InChI=1S/C25H38O6/c1-14(2)11-21(26)31-13-15(3)7-6-8-16(4)18-10-9-17(5)22-19(18)12-20(25(29)30)23(27)24(22)28/h12,14-18,27-28H,6-11,13H2,1-5H3,(H,29,30)/t15-,16+,17-,18+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B preincubated for 10 mins followed by protein addition using pNPP substrate				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50374277 (CHEMBL403094) Show SMILES Oc1ccc-2c(c1)[C@@H]1Oc3ccccc3[C@@]3(O)CC(=O)c4c(O)cc(O)c-2c4[C@@H]13 Show InChI InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50374280 (CHEMBL403411) Show SMILES O[C@@H]1[C@H]2[C@@H]3[C@@H](Oc4ccccc24)c2cccc(O)c2-c2c(O)cc(O)c(C1=O)c32 Show InChI InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50535808 (CHEMBL4524583) Show SMILES [H][C@@]12CC(=O)c3c(O)cc(OC)c4-c5ccc(O)cc5[C@]([H])(Oc5ccccc15)[C@]2([H])c34 |r| Show InChI InChI=1S/C24H18O5/c1-28-19-10-17(27)22-16(26)9-14-12-4-2-3-5-18(12)29-24-15-8-11(25)6-7-13(15)20(19)23(22)21(14)24/h2-8,10,14,21,24-25,27H,9H2,1H3/t14-,21+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50374279 (OHIOENSIN A) Show SMILES Oc1ccc-2c(c1)[C@@H]1Oc3ccccc3[C@H]3CC(=O)c4c(O)cc(O)c-2c4[C@@H]13 |r| Show InChI InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50537951 (Grifolic Acid) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#6])c(-[#6](-[#8])=O)c1-[#8] Show InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mi...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00454 BindingDB Entry DOI: 10.7270/Q2BC43C6
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Homo sapiens (Human))	BDBM50367949 (CHEMBL1788265) Show SMILES OC(=O)C[C@H]1CCNC1 |r| Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Homo sapiens (Human))	BDBM50367949 (CHEMBL1788265) Show SMILES OC(=O)C[C@H]1CCNC1 |r| Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Homo sapiens (Human))	BDBM50013223 (CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...) Show SMILES OC(=O)C[C@@H]1CCNC1 Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50537127 (CHEMBL4589563) Show SMILES OC(=O)CCCn1nc(ccc1=N)-c1cccc(O)c1 Show InChI InChI=1S/C14H15N3O3/c15-13-7-6-12(10-3-1-4-11(18)9-10)16-17(13)8-2-5-14(19)20/h1,3-4,6-7,9,15,18H,2,5,8H2,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Homo sapiens (Human))	BDBM50013223 (CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...) Show SMILES OC(=O)C[C@@H]1CCNC1 Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...				J Med Chem 62: 5797-5809 (2019) Article DOI: 10.1021/acs.jmedchem.9b00026 BindingDB Entry DOI: 10.7270/Q2D2222H
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50537127 (CHEMBL4589563) Show SMILES OC(=O)CCCn1nc(ccc1=N)-c1cccc(O)c1 Show InChI InChI=1S/C14H15N3O3/c15-13-7-6-12(10-3-1-4-11(18)9-10)16-17(13)8-2-5-14(19)20/h1,3-4,6-7,9,15,18H,2,5,8H2,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50537128 (CHEMBL4586737) Show SMILES OC(=O)CCCn1nc(ccc1=N)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C14H14N4O4/c15-13-7-6-12(16-17(13)8-2-5-14(19)20)10-3-1-4-11(9-10)18(21)22/h1,3-4,6-7,9,15H,2,5,8H2,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane pote...				J Med Chem 62: 2798-2813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00131 BindingDB Entry DOI: 10.7270/Q2D2225V
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50093526 (CHEMBL426373 | RK-682) Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O |r,c:17| Show InChI InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1	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	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B preincubated for 10 mins followed by protein addition using pNPP substrate				J Nat Prod 79: 1063-72 (2016) Article DOI: 10.1021/acs.jnatprod.5b01128 BindingDB Entry DOI: 10.7270/Q2Z89GXC
					More data for this Ligand-Target Pair

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