Compile Data Set for Download or QSAR

Found 179 hits with Last Name = 'guglielmo' and Initial = 's'   

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
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049873 (CHEMBL3322287) Show SMILES NC(=O)c1c(no[n+]1[O-])C(=O)N1CC2N(CCc3ccccc23)C(=O)C1 Show InChI InChI=1S/C16H15N5O5/c17-15(23)14-13(18-26-21(14)25)16(24)19-7-11-10-4-2-1-3-9(10)5-6-20(11)12(22)8-19/h1-4,11H,5-8H2,(H2,17,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049868 (CHEMBL3322292) Show SMILES NC(=O)c1c(COc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)no[n+]1[O-] Show InChI InChI=1S/C23H27N5O6/c24-22(30)21-18(25-34-28(21)32)13-33-16-7-6-14-8-9-27-19(17(14)10-16)11-26(12-20(27)29)23(31)15-4-2-1-3-5-15/h6-7,10,15,19H,1-5,8-9,11-13H2,(H2,24,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049874 (CHEMBL3322286) Show SMILES COC(=O)c1c(no[n+]1[O-])C(=O)N1CC2N(CCc3ccccc23)C(=O)C1 Show InChI InChI=1S/C17H16N4O6/c1-26-17(24)15-14(18-27-21(15)25)16(23)19-8-12-11-5-3-2-4-10(11)6-7-20(12)13(22)9-19/h2-5,12H,6-9H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049872 (CHEMBL3322288) Show SMILES [O-][n+]1onc(C(=O)N2CC3N(CCc4ccccc34)C(=O)C2)c1C#N Show InChI InChI=1S/C16H13N5O4/c17-7-12-15(18-25-21(12)24)16(23)19-8-13-11-4-2-1-3-10(11)5-6-20(13)14(22)9-19/h1-4,13H,5-6,8-9H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049867 (CHEMBL3322293) Show SMILES [O-][n+]1onc(COc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)c1C#N Show InChI InChI=1S/C23H25N5O5/c24-11-20-19(25-33-28(20)31)14-32-17-7-6-15-8-9-27-21(18(15)10-17)12-26(13-22(27)29)23(30)16-4-2-1-3-5-16/h6-7,10,16,21H,1-5,8-9,12-14H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50464816 (CHEMBL4285001) Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1 Show InChI InChI=1S/C31H28N6O9S/c32-25-8-4-5-9-26(25)35-28(38)23-13-10-21(11-14-23)18-34-31(39)45-20-22-12-15-27(33-19-22)43-16-17-44-29-30(37(40)46-36-29)47(41,42)24-6-2-1-3-7-24/h1-15,19H,16-18,20,32H2,(H,34,39)(H,35,38)	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	370	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC2 (unknown origin) expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetri...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50464815 (CHEMBL4281580) Show SMILES Cl.Cl.Cl.CN(CCCCC(CO[N+]([O-])=O)O[N+]([O-])=O)Cc1ccc(COC(=O)NCc2ccc(cc2)C(=O)Nc2ccccc2N)cn1 Show InChI InChI=1S/C29H35N7O9.3ClH/c1-34(15-5-4-6-25(45-36(41)42)20-44-35(39)40)18-24-14-11-22(17-31-24)19-43-29(38)32-16-21-9-12-23(13-10-21)28(37)33-27-8-3-2-7-26(27)30;;;/h2-3,7-14,17,25H,4-6,15-16,18-20,30H2,1H3,(H,32,38)(H,33,37);3*1H	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	390	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC2 (unknown origin) expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetri...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					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	740	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged HDAC2 (unknown origin) expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetri...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50464816 (CHEMBL4285001) Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1 Show InChI InChI=1S/C31H28N6O9S/c32-25-8-4-5-9-26(25)35-28(38)23-13-10-21(11-14-23)18-34-31(39)45-20-22-12-15-27(33-19-22)43-16-17-44-29-30(37(40)46-36-29)47(41,42)24-6-2-1-3-7-24/h1-15,19H,16-18,20,32H2,(H,34,39)(H,35,38)	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	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC1 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50464815 (CHEMBL4281580) Show SMILES Cl.Cl.Cl.CN(CCCCC(CO[N+]([O-])=O)O[N+]([O-])=O)Cc1ccc(COC(=O)NCc2ccc(cc2)C(=O)Nc2ccccc2N)cn1 Show InChI InChI=1S/C29H35N7O9.3ClH/c1-34(15-5-4-6-25(45-36(41)42)20-44-35(39)40)18-24-14-11-22(17-31-24)19-43-29(38)32-16-21-9-12-23(13-10-21)28(37)33-27-8-3-2-7-26(27)30;;;/h2-3,7-14,17,25H,4-6,15-16,18-20,30H2,1H3,(H,32,38)(H,33,37);3*1H	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	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC1 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					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	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC1 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50464816 (CHEMBL4285001) Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1 Show InChI InChI=1S/C31H28N6O9S/c32-25-8-4-5-9-26(25)35-28(38)23-13-10-21(11-14-23)18-34-31(39)45-20-22-12-15-27(33-19-22)43-16-17-44-29-30(37(40)46-36-29)47(41,42)24-6-2-1-3-7-24/h1-15,19H,16-18,20,32H2,(H,34,39)(H,35,38)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC3 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50464815 (CHEMBL4281580) Show SMILES Cl.Cl.Cl.CN(CCCCC(CO[N+]([O-])=O)O[N+]([O-])=O)Cc1ccc(COC(=O)NCc2ccc(cc2)C(=O)Nc2ccccc2N)cn1 Show InChI InChI=1S/C29H35N7O9.3ClH/c1-34(15-5-4-6-25(45-36(41)42)20-44-35(39)40)18-24-14-11-22(17-31-24)19-43-29(38)32-16-21-9-12-23(13-10-21)28(37)33-27-8-3-2-7-26(27)30;;;/h2-3,7-14,17,25H,4-6,15-16,18-20,30H2,1H3,(H,32,38)(H,33,37);3*1H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC3 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Histone deacetylase 3 (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 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	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Curated by ChEMBL					Assay Description Inhibition of human FLAG-tagged HDAC3 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection...				Eur J Med Chem 144: 612-625 (2018) Article DOI: 10.1016/j.ejmech.2017.12.047 BindingDB Entry DOI: 10.7270/Q2KP84T7
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50038412 (2-Oxy-4-phenyl-furazan-3-carbonitrile | 3-cyano-4-...) Show SMILES [O-][n+]1onc(c1C#N)-c1ccccc1 Show InChI InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049864 (CHEMBL3322356) Show SMILES [O-][n+]1onc(OCCCOc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C30H34N4O8S/c35-27-20-32(29(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-33(26)27)40-16-7-17-41-28-30(34(37)42-31-28)43(38,39)24-10-5-2-6-11-24/h2,5-6,10-13,18,22,26H,1,3-4,7-9,14-17,19-20H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50250181 (CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...) Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12 Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 8647-8660 (2017) Article DOI: 10.1021/acs.jmedchem.7b01332 BindingDB Entry DOI: 10.7270/Q20G3NK2
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50250181 (CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...) Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12 Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 8647-8660 (2017) Article DOI: 10.1021/acs.jmedchem.7b01332 BindingDB Entry DOI: 10.7270/Q20G3NK2
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50250181 (CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...) Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12 Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil. Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 8647-8660 (2017) Article DOI: 10.1021/acs.jmedchem.7b01332 BindingDB Entry DOI: 10.7270/Q20G3NK2
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50250181 (CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...) Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12 Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 8647-8660 (2017) Article DOI: 10.1021/acs.jmedchem.7b01332 BindingDB Entry DOI: 10.7270/Q20G3NK2
					More data for this Ligand-Target Pair
Thromboxane A2 receptor (Homo sapiens (Human))	BDBM50353899 (CHEMBL1829095) Show SMILES NC(=O)c1c(CSCC(=O)Oc2ccccc2C(O)=O)no[n+]1[O-] Show InChI InChI=1S/C13H11N3O7S/c14-12(18)11-8(15-23-16(11)21)5-24-6-10(17)22-9-4-2-1-3-7(9)13(19)20/h1-4H,5-6H2,(H2,14,18)(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Torino Curated by ChEMBL					Assay Description Antagonist activity at thromboxane receptor in human blood assessed as inhibition of U-46619-induced effect				Bioorg Med Chem 19: 5852-60 (2011) Article DOI: 10.1016/j.bmc.2011.08.018 BindingDB Entry DOI: 10.7270/Q29P321Q
					More data for this Ligand-Target Pair
Thromboxane A2 receptor (Homo sapiens (Human))	BDBM50353898 (CHEMBL1829096) Show SMILES NC(=O)c1nonc1CSCC(=O)Oc1ccccc1C(O)=O Show InChI InChI=1S/C13H11N3O6S/c14-12(18)11-8(15-22-16-11)5-23-6-10(17)21-9-4-2-1-3-7(9)13(19)20/h1-4H,5-6H2,(H2,14,18)(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Torino Curated by ChEMBL					Assay Description Antagonist activity at thromboxane receptor in human blood assessed as inhibition of U-46619-induced effect				Bioorg Med Chem 19: 5852-60 (2011) Article DOI: 10.1016/j.bmc.2011.08.018 BindingDB Entry DOI: 10.7270/Q29P321Q
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049863 (CHEMBL3322357) Show SMILES O=C(C1CCCCC1)N1CC2N(CCc3ccc(OCCCOc4nonc4S(=O)(=O)c4ccccc4)cc23)C(=O)C1 Show InChI InChI=1S/C30H34N4O7S/c35-27-20-33(30(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-34(26)27)39-16-7-17-40-28-29(32-41-31-28)42(37,38)24-10-5-2-6-11-24/h2,5-6,10-13,18,22,26H,1,3-4,7-9,14-17,19-20H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049865 (CHEMBL3322355) Show SMILES O=C(C1CCCCC1)N1CC2N(CCc3ccc(OCc4nonc4C#N)cc23)C(=O)C1 Show InChI InChI=1S/C23H25N5O4/c24-11-19-20(26-32-25-19)14-31-17-7-6-15-8-9-28-21(18(15)10-17)12-27(13-22(28)29)23(30)16-4-2-1-3-5-16/h6-7,10,16,21H,1-5,8-9,12-14H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049866 (CHEMBL3322294) Show SMILES NC(=O)c1nonc1COc1ccc2CCN3C(CN(CC3=O)C(=O)C3CCCCC3)c2c1 Show InChI InChI=1S/C23H27N5O5/c24-22(30)21-18(25-33-26-21)13-32-16-7-6-14-8-9-28-19(17(14)10-16)11-27(12-20(28)29)23(31)15-4-2-1-3-5-15/h6-7,10,15,19H,1-5,8-9,11-13H2,(H2,24,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049869 (CHEMBL3322291) Show SMILES O=C(N1CC2N(CCc3ccccc23)C(=O)C1)c1nonc1C#N Show InChI InChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049870 (CHEMBL3322290) Show SMILES NC(=O)c1nonc1C(=O)N1CC2N(CCc3ccccc23)C(=O)C1 Show InChI InChI=1S/C16H15N5O4/c17-15(23)13-14(19-25-18-13)16(24)20-7-11-10-4-2-1-3-9(10)5-6-21(11)12(22)8-20/h1-4,11H,5-8H2,(H2,17,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Thioredoxin glutathione reductase (Schistosoma mansoni)	BDBM50049871 (CHEMBL3322289) Show SMILES COC(=O)c1nonc1C(=O)N1CC2N(CCc3ccccc23)C(=O)C1 Show InChI InChI=1S/C17H16N4O5/c1-25-17(24)15-14(18-26-19-15)16(23)20-8-12-11-5-3-2-4-10(11)6-7-21(12)13(22)9-20/h2-5,12H,6-9H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ of Torino Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins				Eur J Med Chem 84: 135-45 (2014) Article DOI: 10.1016/j.ejmech.2014.07.007 BindingDB Entry DOI: 10.7270/Q21G0NW8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324376 (3-Hexyloxy-4-phenylsulfonylfurazan | CHEMBL1215715) Show SMILES CCCCCCOc1nonc1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C14H18N2O4S/c1-2-3-4-8-11-19-13-14(16-20-15-13)21(17,18)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324349 (4-amino-3-phenyl-1,2,5-oxadiazole 2-oxide | 5-Oxy-...) Show SMILES Nc1no[n+]([O-])c1-c1ccccc1 Show InChI InChI=1S/C8H7N3O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324355 (4-cyano-3-phenyl-1,2,5-oxadiazole 2-oxide | 5-Oxy-...) Show SMILES [O-][n+]1onc(C#N)c1-c1ccccc1 Show InChI InChI=1S/C9H5N3O2/c10-6-8-9(12(13)14-11-8)7-4-2-1-3-5-7/h1-5H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.50E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324366 (3-Phenylsulfonylfuroxan-4-carboxamide | CHEMBL1215...) Show SMILES NC(=O)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C9H7N3O5S/c10-8(13)7-9(12(14)17-11-7)18(15,16)6-4-2-1-3-5-6/h1-5H,(H2,10,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.58E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324350 (2-Oxy-4-phenyl-furazan-3-ylamine | 3-amino-4-pheny...) Show SMILES Nc1c(no[n+]1[O-])-c1ccccc1 Show InChI InChI=1S/C8H7N3O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5H,9H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324362 (4-Phenylsulfonylfuroxan-3-carboxamide | CHEMBL1215...) Show SMILES NC(=O)c1c(no[n+]1[O-])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C9H7N3O5S/c10-8(13)7-9(11-17-12(7)14)18(15,16)6-4-2-1-3-5-6/h1-5H,(H2,10,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324368 (4-Phenylsulfonylfuroxan-3-carbonitrile | CHEMBL121...) Show SMILES [O-][n+]1onc(c1C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C9H5N3O4S/c10-6-8-9(11-16-12(8)13)17(14,15)7-4-2-1-3-5-7/h1-5H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.20E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324367 (3-Phenylsulfonylfuroxan-4-carbonitrile | CHEMBL121...) Show SMILES [O-][n+]1onc(C#N)c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C9H5N3O4S/c10-6-8-9(12(13)16-11-8)17(14,15)7-4-2-1-3-5-7/h1-5H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.95E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324378 (3,4-diphenyl-1,2,5-oxadiazole 2-oxide | CHEMBL1212...) Show SMILES [O-][n+]1onc(c1-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C14H10N2O2/c17-16-14(12-9-5-2-6-10-12)13(15-18-16)11-7-3-1-4-8-11/h1-10H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324379 (4-methyl-3-phenyl-1,2,5-oxadiazole 2-oxide | CHEMB...) Show SMILES Cc1no[n+]([O-])c1-c1ccccc1 Show InChI InChI=1S/C9H8N2O2/c1-7-9(11(12)13-10-7)8-5-3-2-4-6-8/h2-6H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324370 (4-Butoxy-3-phenylsulfonylfuroxan | 4-butoxy-3-(phe...) Show SMILES CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C12H14N2O5S/c1-2-3-9-18-11-12(14(15)19-13-11)20(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.61E+3	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324361 (3-methyl-4-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxi...) Show SMILES Cc1c(no[n+]1[O-])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C9H8N2O4S/c1-7-9(10-15-11(7)12)16(13,14)8-5-3-2-4-6-8/h2-6H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324374 (4-Phenyloxy-3-phenylsulfonylfuroxan | CHEMBL121571...) Show SMILES [O-][n+]1onc(Oc2ccccc2)c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C14H10N2O5S/c17-16-14(22(18,19)12-9-5-2-6-10-12)13(15-21-16)20-11-7-3-1-4-8-11/h1-10H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.36E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324373 (4-Isobutoxy-3-phenylsulfonylfuroxan | 4-sec-butoxy...) Show SMILES CCC(C)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C12H14N2O5S/c1-3-9(2)18-11-12(14(15)19-13-11)20(16,17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50300754 (2-Oxy-4-phenyl-furazan-3-carboxylic acid amide | 3...) Show SMILES NC(=O)c1c(no[n+]1[O-])-c1ccccc1 Show InChI InChI=1S/C9H7N3O3/c10-9(13)8-7(11-15-12(8)14)6-4-2-1-3-5-6/h1-5H,(H2,10,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324375 (3-Butoxy-4-phenylsulfonylfurazan | CHEMBL1215714) Show SMILES CCCCOc1nonc1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C12H14N2O4S/c1-2-3-9-17-11-12(14-18-13-11)19(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324351 (4-methoxy-3-phenyl-1,2,5-oxadiazole 2-oxide | CHEM...) Show SMILES COc1no[n+]([O-])c1-c1ccccc1 Show InChI InChI=1S/C9H8N2O3/c1-13-9-8(11(12)14-10-9)7-5-3-2-4-6-7/h2-6H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324356 (3-phenyl-4-sulfamoyl-1,2,5-oxadiazole 2-oxide | CH...) Show SMILES NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1 Show InChI InChI=1S/C8H7N3O4S/c9-16(13,14)8-7(11(12)15-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324357 (4-phenyl-3-sulfamoyl-1,2,5-oxadiazole 2-oxide | CH...) Show SMILES NS(=O)(=O)c1c(no[n+]1[O-])-c1ccccc1 Show InChI InChI=1S/C8H7N3O4S/c9-16(13,14)8-7(10-15-11(8)12)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50001285 ((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...) Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.85E+3	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324359 (3-Benzenesulfonyl-4-phenyl-furazan 2-oxide | 4-phe...) Show SMILES [O-][n+]1onc(c1S(=O)(=O)c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C14H10N2O4S/c17-16-14(21(18,19)12-9-5-2-6-10-12)13(15-20-16)11-7-3-1-4-8-11/h1-10H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.40E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50324371 (4-Hexyloxy-3-phenylsulfonylfuroxan | CHEMBL1215644) Show SMILES CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C14H18N2O5S/c1-2-3-4-8-11-20-13-14(16(17)21-15-13)22(18,19)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a
Universita degli Studi di Torino Curated by ChEMBL					Assay Description Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay				J Med Chem 53: 5467-75 (2010) Article DOI: 10.1021/jm100066y BindingDB Entry DOI: 10.7270/Q2JH3MC8
					More data for this Ligand-Target Pair

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