Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'krunic' and Initial = 'a'   

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
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174850 (3-(9H-fluoren-2-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1C=C(C2)c1ccc-2c(Cc3ccccc-23)c1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C21H21N/c1-22-18-7-8-19(22)13-16(12-18)14-6-9-21-17(10-14)11-15-4-2-3-5-20(15)21/h2-6,9-10,12,18-19H,7-8,11,13H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50006932 (CHEMBL3237245) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50006932 (CHEMBL3237245) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50130549 (CHEMBL3632711) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(N)=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM561983 (BDBM50369389 | US11396496, Compound A1) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50130549 (CHEMBL3632711) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(N)=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174847 (3-(1H-indol-3-yl)-8-methyl-8-aza-bicyclo[3.2.1]oct...) Show SMILES CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C16H18N2/c1-18-12-6-7-13(18)9-11(8-12)15-10-17-16-5-3-2-4-14(15)16/h2-5,8,10,12-13,17H,6-7,9H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72.6	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369387 (CHEMBL4166445) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ncccc12 Show InChI InChI=1S/C27H25N3O10S2/c1-39-18-5-9-20(10-6-18)41(35,36)29(16-25(31)32)23-13-14-24(27-22(23)4-3-15-28-27)30(17-26(33)34)42(37,38)21-11-7-19(40-2)8-12-21/h3-15H,16-17H2,1-2H3,(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50120422 (CHEMBL3617852) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50130557 (CHEMBL3632882) Show SMILES CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C28H28N2O8S2/c1-4-38-28(31)19-30(40(34,35)23-15-11-21(37-3)12-16-23)27-18-17-26(24-7-5-6-8-25(24)27)29-39(32,33)22-13-9-20(36-2)10-14-22/h5-18,29H,4,19H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174848 (3-(9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1CC(O)(C2)C1c2ccccc2-c2ccccc12 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C21H23NO/c1-22-14-10-11-15(22)13-21(23,12-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20,23H,10-13H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	543	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174847 (3-(1H-indol-3-yl)-8-methyl-8-aza-bicyclo[3.2.1]oct...) Show SMILES CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C16H18N2/c1-18-12-6-7-13(18)9-11(8-12)15-10-17-16-5-3-2-4-14(15)16/h2-5,8,10,12-13,17H,6-7,9H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	603	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174849 (3-(biphenyl-3-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1cccc(c1)-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-19-10-11-20(21)14-18(13-19)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174843 (3-(9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1C=C(C2)C1c2ccccc2-c2ccccc12 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C21H21N/c1-22-15-10-11-16(22)13-14(12-15)21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,15-16,21H,10-11,13H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174850 (3-(9H-fluoren-2-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1C=C(C2)c1ccc-2c(Cc3ccccc-23)c1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C21H21N/c1-22-18-7-8-19(22)13-16(12-18)14-6-9-21-17(10-14)11-15-4-2-3-5-20(15)21/h2-6,9-10,12,18-19H,7-8,11,13H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	757	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50006931 (CHEMBL2402207) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50109399 (CHEMBL3600957) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C24H24N2O10S2/c1-35-19-7-11-21(12-8-19)37(31,32)25(15-23(27)28)17-3-5-18(6-4-17)26(16-24(29)30)38(33,34)22-13-9-20(36-2)10-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369358 (CHEMBL4173296) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1nnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C26H24N4O10S2/c1-39-17-7-11-19(12-8-17)41(35,36)29(15-23(31)32)25-21-5-3-4-6-22(21)26(28-27-25)30(16-24(33)34)42(37,38)20-13-9-18(40-2)10-14-20/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369439 (CHEMBL4169869) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2[nH]ccc12 Show InChI InChI=1S/C26H25N3O10S2/c1-38-17-3-7-19(8-4-17)40(34,35)28(15-24(30)31)22-11-12-23(26-21(22)13-14-27-26)29(16-25(32)33)41(36,37)20-9-5-18(39-2)6-10-20/h3-14,27H,15-16H2,1-2H3,(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50006931 (CHEMBL2402207) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174845 (3-(biphenyl-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1ccccc1-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-17-11-12-18(21)14-16(13-17)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-10,13,17-18H,11-12,14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.71E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174844 (3-biphenyl-2-yl-8-chloromethyl-8-methyl-8-azonia-b...) Show SMILES C[N+]1(CCl)C2CCC1C=C(C2)c1ccccc1-c1ccccc1 |c:9,TLB:0:1:9.10.8:5.6,THB:2:1:9.10.8:5.6,11:9:1:5.6| Show InChI InChI=1S/C21H23ClN/c1-23(15-22)18-11-12-19(23)14-17(13-18)21-10-6-5-9-20(21)16-7-3-2-4-8-16/h2-10,13,18-19H,11-12,14-15H2,1H3/q+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50130541 (CHEMBL3632699) Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(OC)c2)c2ccccc12 Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-5-9-19(15-17)33(27,28)25-23-13-14-24(22-12-4-3-11-21(22)23)26-34(29,30)20-10-6-8-18(16-20)32-2/h3-16,25-26H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...				Eur J Med Chem 103: 252-68 (2015) Article DOI: 10.1016/j.ejmech.2015.08.049 BindingDB Entry DOI: 10.7270/Q25B04BR
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174851 (3-biphenyl-2-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1ccccc1-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-16-11-12-17(21)14-20(22,13-16)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17,22H,11-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174846 (3-(2-bromo-9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo...) Show SMILES CN1C2CCC1CC(O)(C2)C1c2ccccc2-c2ccc(Br)cc12 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C21H22BrNO/c1-23-14-7-8-15(23)12-21(24,11-14)20-18-5-3-2-4-16(18)17-9-6-13(22)10-19(17)20/h2-6,9-10,14-15,20,24H,7-8,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174850 (3-(9H-fluoren-2-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1C=C(C2)c1ccc-2c(Cc3ccccc-23)c1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C21H21N/c1-22-18-7-8-19(22)13-16(12-18)14-6-9-21-17(10-14)11-15-4-2-3-5-20(15)21/h2-6,9-10,12,18-19H,7-8,11,13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174842 (3-biphenyl-3-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1cccc(c1)-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-18-10-11-19(21)14-20(22,13-18)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12,18-19,22H,10-11,13-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174847 (3-(1H-indol-3-yl)-8-methyl-8-aza-bicyclo[3.2.1]oct...) Show SMILES CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C16H18N2/c1-18-12-6-7-13(18)9-11(8-12)15-10-17-16-5-3-2-4-14(15)16/h2-5,8,10,12-13,17H,6-7,9H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174851 (3-biphenyl-2-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1ccccc1-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-16-11-12-17(21)14-20(22,13-16)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17,22H,11-14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL 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 Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174845 (3-(biphenyl-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1ccccc1-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-17-11-12-18(21)14-16(13-17)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-10,13,17-18H,11-12,14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174849 (3-(biphenyl-3-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1cccc(c1)-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-19-10-11-20(21)14-18(13-19)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174845 (3-(biphenyl-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1ccccc1-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-17-11-12-18(21)14-16(13-17)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-10,13,17-18H,11-12,14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174843 (3-(9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1C=C(C2)C1c2ccccc2-c2ccccc12 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C21H21N/c1-22-15-10-11-16(22)13-14(12-15)21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,15-16,21H,10-11,13H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174844 (3-biphenyl-2-yl-8-chloromethyl-8-methyl-8-azonia-b...) Show SMILES C[N+]1(CCl)C2CCC1C=C(C2)c1ccccc1-c1ccccc1 |c:9,TLB:0:1:9.10.8:5.6,THB:2:1:9.10.8:5.6,11:9:1:5.6| Show InChI InChI=1S/C21H23ClN/c1-23(15-22)18-11-12-19(23)14-17(13-18)21-10-6-5-9-20(21)16-7-3-2-4-8-16/h2-10,13,18-19H,11-12,14-15H2,1H3/q+1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174846 (3-(2-bromo-9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo...) Show SMILES CN1C2CCC1CC(O)(C2)C1c2ccccc2-c2ccc(Br)cc12 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C21H22BrNO/c1-23-14-7-8-15(23)12-21(24,11-14)20-18-5-3-2-4-16(18)17-9-6-13(22)10-19(17)20/h2-6,9-10,14-15,20,24H,7-8,11-12H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50174842 (3-biphenyl-3-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1cccc(c1)-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-18-10-11-19(21)14-20(22,13-18)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12,18-19,22H,10-11,13-14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35428 from human DAT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174849 (3-(biphenyl-3-yl)-8-methyl-8-azabicyclo[3.2.1]oct-...) Show SMILES CN1C2CCC1C=C(C2)c1cccc(c1)-c1ccccc1 |c:7,THB:9:7:1:3.4| Show InChI InChI=1S/C20H21N/c1-21-19-10-11-20(21)14-18(13-19)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369474 (CHEMBL4159226) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2[nH]ccc12 Show InChI InChI=1S/C22H21N3O6S2/c1-30-15-3-7-17(8-4-15)32(26,27)24-20-11-12-21(22-19(20)13-14-23-22)25-33(28,29)18-9-5-16(31-2)6-10-18/h3-14,23-25H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369473 (CHEMBL4166048) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)Cc1ccccc1CN(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C26H28N2O10S2/c1-37-21-7-11-23(12-8-21)39(33,34)27(17-25(29)30)15-19-5-3-4-6-20(19)16-28(18-26(31)32)40(35,36)24-13-9-22(38-2)10-14-24/h3-14H,15-18H2,1-2H3,(H,29,30)(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369472 (CHEMBL4160703) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC=CCN(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)CC(O)=O Show InChI InChI=1S/C22H26N2O10S2/c1-33-17-5-9-19(10-6-17)35(29,30)23(15-21(25)26)13-3-4-14-24(16-22(27)28)36(31,32)20-11-7-18(34-2)8-12-20/h3-12H,13-16H2,1-2H3,(H,25,26)(H,27,28)/b4-3-	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369448 (CHEMBL4176126) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(nc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C23H23N3O10S2/c1-35-17-4-8-19(9-5-17)37(31,32)25(14-22(27)28)16-3-12-21(24-13-16)26(15-23(29)30)38(33,34)20-10-6-18(36-2)7-11-20/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369447 (CHEMBL4174360) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ncccc12 Show InChI InChI=1S/C23H21N3O6S2/c1-31-16-5-9-18(10-6-16)33(27,28)25-21-13-14-22(23-20(21)4-3-15-24-23)26-34(29,30)19-11-7-17(32-2)8-12-19/h3-15,25-26H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369430 (CHEMBL4176664) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)C(=O)c1ccccc1C(=O)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C26H24N2O12S2/c1-39-17-7-11-19(12-8-17)41(35,36)27(15-23(29)30)25(33)21-5-3-4-6-22(21)26(34)28(16-24(31)32)42(37,38)20-13-9-18(40-2)10-14-20/h3-14H,15-16H2,1-2H3,(H,29,30)(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369354 (CHEMBL4171299) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)Cc1cc(cc(c1)-c1ccccc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C31H30N2O10S2/c1-42-26-8-12-28(13-9-26)44(38,39)32(20-30(34)35)19-22-16-24(23-6-4-3-5-7-23)18-25(17-22)33(21-31(36)37)45(40,41)29-14-10-27(43-2)11-15-29/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369351 (CHEMBL3632890) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 Show InChI InChI=1S/C20H20N2O6S2/c1-27-17-7-11-19(12-8-17)29(23,24)21-15-3-5-16(6-4-15)22-30(25,26)20-13-9-18(28-2)10-14-20/h3-14,21-22H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50369346 (CHEMBL4162602) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1nnc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C22H20N4O6S2/c1-31-15-7-11-17(12-8-15)33(27,28)25-21-19-5-3-4-6-20(19)22(24-23-21)26-34(29,30)18-13-9-16(32-2)10-14-18/h3-14H,1-2H3,(H,23,25)(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...				J Med Chem 61: 8029-8047 (2018) Article DOI: 10.1021/acs.jmedchem.8b01133 BindingDB Entry DOI: 10.7270/Q2G163CR
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50174848 (3-(9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo[3.2.1]o...) Show SMILES CN1C2CCC1CC(O)(C2)C1c2ccccc2-c2ccccc12 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C21H23NO/c1-22-14-10-11-15(22)13-21(23,12-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20,23H,10-13H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Citalopram from human SERT				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174842 (3-biphenyl-3-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1cccc(c1)-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-18-10-11-19(21)14-20(22,13-18)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12,18-19,22H,10-11,13-14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174846 (3-(2-bromo-9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo...) Show SMILES CN1C2CCC1CC(O)(C2)C1c2ccccc2-c2ccc(Br)cc12 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C21H22BrNO/c1-23-14-7-8-15(23)12-21(24,11-14)20-18-5-3-2-4-16(18)17-9-6-13(22)10-19(17)20/h2-6,9-10,14-15,20,24H,7-8,11-12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50174851 (3-biphenyl-2-yl-8-methyl-8-aza-bicyclo[3.2.1]octan...) Show SMILES CN1C2CCC1CC(O)(C2)c1ccccc1-c1ccccc1 |TLB:0:1:7.9.6:3.4,10:7:1:3.4,THB:8:7:1:3.4| Show InChI InChI=1S/C20H23NO/c1-21-16-11-12-17(21)14-20(22,13-16)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17,22H,11-14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET				Bioorg Med Chem Lett 15: 5488-93 (2005) Article DOI: 10.1016/j.bmcl.2005.08.082 BindingDB Entry DOI: 10.7270/Q20P0ZJ8
					More data for this Ligand-Target Pair

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