Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50002819   

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
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50152147 (CHEMBL3781062) Show SMILES C[Si](C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H18F3NO3SSi/c1-25(2,23)15-10-8-13(9-11-15)20(12-16(17,18)19)24(21,22)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50152147 (CHEMBL3781062) Show SMILES C[Si](C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H18F3NO3SSi/c1-25(2,23)15-10-8-13(9-11-15)20(12-16(17,18)19)24(21,22)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463435 (CHEMBL4239055) Show SMILES [#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H21NO3SSi/c1-4-17(21(18,19)15-8-6-5-7-9-15)14-10-12-16(13-11-14)22(2,3)20/h5-13,20H,4H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463436 (CHEMBL4247044) Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H25NO3SSi/c1-4-5-15-19(23(20,21)17-9-7-6-8-10-17)16-11-13-18(14-12-16)24(2,3)22/h6-14,22H,4-5,15H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50463438 (CHEMBL4242807) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C21H23NO3SSi/c1-27(2,25)21-15-13-19(14-16-21)22(17-18-9-5-3-6-10-18)26(23,24)20-11-7-4-8-12-20/h3-16,25H,17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463434 (CHEMBL3781118) Show SMILES CC(C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H18F3NO3S/c1-16(2,22)13-8-10-14(11-9-13)21(12-17(18,19)20)25(23,24)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463437 (CHEMBL4251290) Show SMILES COC(=O)CN(c1ccc(cc1)C(C)(C)O)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H21NO5S/c1-18(2,21)14-9-11-15(12-10-14)19(13-17(20)24-3)25(22,23)16-7-5-4-6-8-16/h4-12,21H,13H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463438 (CHEMBL4242807) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C21H23NO3SSi/c1-27(2,25)21-15-13-19(14-16-21)22(17-18-9-5-3-6-10-18)26(23,24)20-11-7-4-8-12-20/h3-16,25H,17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50463436 (CHEMBL4247044) Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H25NO3SSi/c1-4-5-15-19(23(20,21)17-9-7-6-8-10-17)16-11-13-18(14-12-16)24(2,3)22/h6-14,22H,4-5,15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50463433 (CHEMBL4243206) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H25NO3SSi/c1-28(2,26)22-15-13-20(14-16-22)23(18-17-19-9-5-3-6-10-19)27(24,25)21-11-7-4-8-12-21/h3-16,26H,17-18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50463433 (CHEMBL4243206) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H25NO3SSi/c1-28(2,26)22-15-13-20(14-16-22)23(18-17-19-9-5-3-6-10-19)27(24,25)21-11-7-4-8-12-21/h3-16,26H,17-18H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50463435 (CHEMBL4239055) Show SMILES [#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H21NO3SSi/c1-4-17(21(18,19)15-8-6-5-7-9-15)14-10-12-16(13-11-14)22(2,3)20/h5-13,20H,4H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of human RORalpha1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50152147 (CHEMBL3781062) Show SMILES C[Si](C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H18F3NO3SSi/c1-25(2,23)15-10-8-13(9-11-15)20(12-16(17,18)19)24(21,22)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463435 (CHEMBL4239055) Show SMILES [#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H21NO3SSi/c1-4-17(21(18,19)15-8-6-5-7-9-15)14-10-12-16(13-11-14)22(2,3)20/h5-13,20H,4H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463438 (CHEMBL4242807) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C21H23NO3SSi/c1-27(2,25)21-15-13-19(14-16-21)22(17-18-9-5-3-6-10-18)26(23,24)20-11-7-4-8-12-20/h3-16,25H,17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463440 (CHEMBL4247454) Show SMILES [#6]-[#8]-[#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H23NO4SSi/c1-22-14-13-18(23(19,20)16-7-5-4-6-8-16)15-9-11-17(12-10-15)24(2,3)21/h4-12,21H,13-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463439 (CHEMBL4246995) Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H21NO5SSi/c1-23-17(19)13-18(24(20,21)15-7-5-4-6-8-15)14-9-11-16(12-10-14)25(2,3)22/h4-12,22H,13H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50370232 (BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35| Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463436 (CHEMBL4247044) Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H25NO3SSi/c1-4-5-15-19(23(20,21)17-9-7-6-8-10-17)16-11-13-18(14-12-16)24(2,3)22/h6-14,22H,4-5,15H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463433 (CHEMBL4243206) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(cc1)-[#7](-[#6]-[#6]-c1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H25NO3SSi/c1-28(2,26)22-15-13-20(14-16-22)23(18-17-19-9-5-3-6-10-19)27(24,25)21-11-7-4-8-12-21/h3-16,26H,17-18H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463441 (CHEMBL4243271) Show SMILES [#6]-[#7](-c1ccc(cc1)[Si;v4]([#6])([#6])[#8])S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H19NO3SSi/c1-16(20(17,18)14-7-5-4-6-8-14)13-9-11-15(12-10-13)21(2,3)19/h4-12,19H,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50463432 (CHEMBL4249586) Show SMILES [#6][Si;v4]([#6])([#8])c1ccc(-[#7]S(=O)(=O)c2ccccc2)cc1 Show InChI InChI=1S/C14H17NO3SSi/c1-20(2,18)14-10-8-12(9-11-14)15-19(16,17)13-6-4-3-5-7-13/h3-11,15,18H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4493-4501 (2018) Article DOI: 10.1016/j.bmc.2018.07.038 BindingDB Entry DOI: 10.7270/Q2QV3Q5T
					More data for this Ligand-Target Pair