Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'leysen' 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
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	248	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	264	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	269	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	425	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	547	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519885 (CHEMBL4469931) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2ccco2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.15,-26.31,;40.99,-27.34,;41.3,-28.85,;39.53,-26.84,;38.36,-27.87,;36.9,-27.38,;36.6,-25.86,;35.14,-25.36,;33.98,-26.39,;32.51,-25.9,;31.26,-26.79,;30.01,-25.87,;30.49,-24.4,;32.05,-24.41,;32.97,-23.18,;34.5,-23.2,;34.99,-21.74,;33.76,-20.82,;32.51,-21.71,;31.24,-28.33,;32.56,-29.1,;33.9,-28.35,;32.55,-30.64,;31.2,-31.4,;29.88,-30.62,;29.89,-29.08,;28.57,-28.29,;28.59,-26.76,;27.23,-29.04,;27.24,-27.52,;37.75,-24.84,;39.22,-25.32,)| Show InChI InChI=1S/C22H14ClF3N2O4/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(32-28-19)17-5-2-10-31-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519884 (CHEMBL4438380) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccs2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.05,-26.26,;64.89,-27.29,;65.19,-28.8,;63.42,-26.79,;62.26,-27.81,;60.8,-27.32,;60.5,-25.81,;59.03,-25.31,;57.87,-26.33,;56.41,-25.84,;55.15,-26.74,;53.91,-25.81,;54.39,-24.34,;55.95,-24.36,;56.86,-23.13,;58.4,-23.14,;58.89,-21.69,;57.66,-20.77,;56.4,-21.66,;55.13,-28.28,;56.46,-29.05,;57.79,-28.29,;56.44,-30.59,;55.1,-31.34,;53.77,-30.56,;53.79,-29.03,;52.47,-28.24,;52.49,-26.7,;51.13,-28.99,;51.13,-27.46,;61.65,-24.78,;63.11,-25.27,)| Show InChI InChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519882 (CHEMBL4465726) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccc(O)c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(68.2,-47.19,;67.04,-48.22,;67.34,-49.73,;65.57,-47.72,;64.41,-48.75,;62.95,-48.26,;62.65,-46.74,;61.18,-46.24,;60.02,-47.27,;58.56,-46.78,;57.3,-47.67,;56.06,-46.75,;56.54,-45.28,;58.1,-45.3,;59.01,-44.06,;60.54,-44.24,;61.46,-43.01,;60.85,-41.6,;59.32,-41.43,;58.7,-40.02,;58.41,-42.66,;57.28,-49.21,;58.61,-49.99,;59.94,-49.23,;58.59,-51.52,;57.25,-52.28,;55.92,-51.5,;55.94,-49.96,;54.62,-49.18,;54.64,-47.64,;53.28,-49.93,;53.28,-48.4,;63.8,-45.72,;65.26,-46.2,)| Show InChI InChI=1S/C24H16ClF3N2O4/c25-19-6-2-5-18(24(26,27)28)20(19)21-17(12-29-15-9-7-13(8-10-15)23(32)33)22(34-30-21)14-3-1-4-16(31)11-14/h1-11,29,31H,12H2,(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM46355 (DIGOXIN | MLS000069819 | SMR000059217 | US10668094...) Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46| Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50106301 (CHEMBL3598140) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519891 (CHEMBL4452679) Show SMILES OC(=O)c1ccc(CNC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.78,-52.93,;67.54,-51.6,;69.08,-51.59,;66.77,-50.26,;65.23,-50.27,;64.45,-48.94,;65.22,-47.61,;64.45,-46.28,;62.92,-46.28,;62.17,-47.6,;62.93,-48.92,;60.65,-47.6,;59.37,-48.52,;58.15,-47.59,;58.62,-46.13,;60.18,-46.14,;61.09,-44.89,;62.63,-45.05,;63.55,-43.8,;62.92,-42.4,;61.37,-42.22,;60.46,-43.47,;59.41,-50.06,;60.74,-50.81,;62.07,-50.02,;60.77,-52.34,;59.44,-53.14,;58.09,-52.38,;58.08,-50.84,;56.73,-50.09,;56.72,-48.56,;55.43,-50.86,;55.41,-49.32,;66.76,-47.59,;67.53,-48.92,)| Show InChI InChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)19(18)21-20(22(35-31-21)15-5-2-1-3-6-15)23(32)30-13-14-9-11-16(12-10-14)24(33)34/h1-12H,13H2,(H,30,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519878 (CHEMBL4550831) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(17.9,-10.08,;17.57,-8.58,;18.7,-7.54,;16.1,-8.11,;14.96,-9.15,;13.5,-8.68,;13.17,-7.18,;11.71,-6.71,;10.57,-7.75,;9.11,-7.28,;7.86,-8.2,;6.61,-7.29,;7.07,-5.82,;8.62,-5.81,;9.51,-4.57,;11.05,-4.73,;11.94,-3.48,;11.31,-2.07,;9.77,-1.93,;8.88,-3.17,;7.88,-9.78,;9.25,-10.55,;10.61,-9.73,;9.28,-12.12,;7.92,-12.93,;6.54,-12.16,;6.52,-10.58,;5.15,-9.81,;5.13,-8.27,;3.83,-10.59,;3.81,-9.03,;14.3,-6.14,;15.77,-6.6,)| Show InChI InChI=1S/C24H16ClF3N2O3/c25-19-8-4-7-18(24(26,27)28)20(19)21-17(22(33-30-21)14-5-2-1-3-6-14)13-29-16-11-9-15(10-12-16)23(31)32/h1-12,29H,13H2,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519881 (CHEMBL4435145) Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519886 (CHEMBL4587804) Show SMILES OC(=O)c1ccc(CNc2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.19,-9.77,;65.87,-8.26,;67.02,-7.23,;64.41,-7.78,;63.26,-8.81,;61.8,-8.33,;61.49,-6.82,;60.03,-6.34,;58.88,-7.37,;57.42,-6.89,;56.17,-7.79,;54.93,-6.88,;55.39,-5.41,;56.95,-5.42,;57.85,-4.18,;59.39,-4.35,;60.29,-3.11,;59.67,-1.7,;58.14,-1.54,;57.23,-2.78,;56.19,-9.38,;57.56,-10.14,;58.92,-9.33,;57.58,-11.72,;56.22,-12.53,;54.84,-11.75,;54.83,-10.18,;53.49,-9.42,;53.47,-7.88,;52.16,-10.2,;52.15,-8.65,;62.63,-5.8,;64.09,-6.27,)| Show InChI InChI=1S/C24H16ClF3N2O3/c25-18-8-4-7-17(24(26,27)28)19(18)20-21(22(33-30-20)15-5-2-1-3-6-15)29-13-14-9-11-16(12-10-14)23(31)32/h1-12,29H,13H2,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM46355 (DIGOXIN | MLS000069819 | SMR000059217 | US10668094...) Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46| Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519880 (CHEMBL4518713) Show SMILES Cc1onc(c1C(=O)Nc1ccc(cc1)C(O)=O)-c1c(Cl)cccc1C(F)(F)F |(46.52,-5.01,;45.65,-6.29,;44.1,-6.33,;43.68,-7.8,;44.95,-8.67,;46.17,-7.74,;47.7,-7.74,;48.47,-9.07,;48.47,-6.4,;50.01,-6.4,;50.78,-7.74,;52.32,-7.74,;53.09,-6.4,;52.31,-5.06,;50.77,-5.07,;54.63,-6.39,;55.4,-7.73,;55.39,-5.06,;44.97,-10.22,;46.32,-10.94,;47.63,-10.13,;46.37,-12.48,;45.04,-13.29,;43.69,-12.55,;43.65,-11.01,;42.31,-10.27,;42.28,-8.73,;40.99,-11.07,;40.96,-9.5,)| Show InChI InChI=1S/C19H12ClF3N2O4/c1-9-14(17(26)24-11-7-5-10(6-8-11)18(27)28)16(25-29-9)15-12(19(21,22)23)3-2-4-13(15)20/h2-8H,1H3,(H,24,26)(H,27,28)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519894 (CHEMBL4436630) Show SMILES OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(43.04,-48.33,;42.27,-47,;43.03,-45.67,;40.73,-47.01,;39.96,-45.68,;38.43,-45.69,;37.68,-47.01,;36.15,-47.01,;35.39,-48.34,;36.15,-49.66,;33.87,-48.34,;32.63,-49.27,;31.37,-48.37,;31.8,-46.89,;33.36,-46.87,;34.26,-45.6,;35.8,-45.74,;36.69,-44.48,;36.04,-43.06,;34.48,-42.93,;33.6,-44.2,;32.65,-50.81,;34,-51.57,;35.32,-50.77,;34.02,-53.1,;32.69,-53.9,;31.35,-53.14,;31.33,-51.6,;29.99,-50.85,;29.97,-49.32,;28.68,-51.63,;28.66,-50.08,;38.44,-48.34,;39.97,-48.33,;40.74,-49.66,)| Show InChI InChI=1S/C24H13ClF4N2O4/c25-16-8-4-7-15(24(27,28)29)18(16)20-19(21(35-31-20)12-5-2-1-3-6-12)22(32)30-13-9-10-14(23(33)34)17(26)11-13/h1-11H,(H,30,32)(H,33,34)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519893 (CHEMBL4437814) Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)Nc1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(19.75,-25.52,;18.61,-26.56,;18.95,-28.06,;17.15,-26.1,;16.01,-27.14,;14.54,-26.67,;14.22,-25.17,;15.35,-24.13,;16.81,-24.59,;12.75,-24.69,;11.73,-23.52,;13.26,-23.23,;11.62,-25.74,;10.15,-25.27,;8.91,-26.18,;7.65,-25.29,;8.11,-23.81,;9.66,-23.8,;10.56,-22.56,;12.09,-22.71,;12.98,-21.47,;12.35,-20.06,;10.81,-19.91,;9.92,-21.16,;8.93,-27.77,;10.3,-28.53,;11.66,-27.72,;10.33,-30.1,;8.97,-30.92,;7.59,-30.14,;7.57,-28.57,;6.23,-27.81,;6.22,-26.27,;4.91,-28.59,;4.89,-27.04,)| Show InChI InChI=1S/C23H14ClF3N2O5S/c24-17-8-4-7-16(23(25,26)27)18(17)19-20(21(34-28-19)13-5-2-1-3-6-13)29-35(32,33)15-11-9-14(10-12-15)22(30)31/h1-12,29H,(H,30,31)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519890 (CHEMBL4452409) Show SMILES OC(=O)c1cccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)c1 |(17.09,-50.46,;17.85,-49.12,;19.39,-49.12,;17.08,-47.8,;17.84,-46.47,;17.07,-45.15,;15.55,-45.15,;14.8,-46.48,;13.27,-46.48,;12.52,-47.8,;13.28,-49.12,;10.99,-47.81,;9.73,-48.7,;8.49,-47.78,;8.96,-46.31,;10.52,-46.33,;11.46,-45.08,;12.99,-45.26,;13.91,-44.02,;13.29,-42.58,;11.74,-42.42,;10.82,-43.66,;9.75,-50.24,;11.09,-51,;12.42,-50.21,;11.11,-52.54,;9.78,-53.33,;8.44,-52.58,;8.42,-51.03,;7.09,-50.28,;7.07,-48.75,;5.77,-51.06,;5.75,-49.52,;15.56,-47.8,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-11-5-10-16(24(26,27)28)18(17)20-19(21(34-30-20)13-6-2-1-3-7-13)22(31)29-15-9-4-8-14(12-15)23(32)33/h1-12H,(H,29,31)(H,32,33)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519895 (CHEMBL4435027) Show SMILES OC(=O)c1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(11.48,-32.82,;10.15,-32.04,;8.82,-32.8,;10.16,-30.51,;9.15,-29.34,;9.95,-28.03,;11.45,-28.37,;11.58,-29.91,;12.91,-30.71,;12.87,-32.25,;14.2,-33.04,;15.55,-32.3,;15.57,-30.74,;14.25,-29.95,;7.61,-29.33,;6.84,-30.65,;7.6,-31.98,;5.31,-30.64,;4.55,-29.29,;5.33,-27.97,;6.86,-27.99,;7.65,-26.67,;9.18,-26.68,;6.89,-25.33,;8.41,-25.33,)| Show InChI InChI=1S/C17H9ClF3NO3/c18-11-8-4-7-10(17(19,20)21)12(11)14-13(16(23)24)15(25-22-14)9-5-2-1-3-6-9/h1-8H,(H,23,24)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519886 (CHEMBL4587804) Show SMILES OC(=O)c1ccc(CNc2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.19,-9.77,;65.87,-8.26,;67.02,-7.23,;64.41,-7.78,;63.26,-8.81,;61.8,-8.33,;61.49,-6.82,;60.03,-6.34,;58.88,-7.37,;57.42,-6.89,;56.17,-7.79,;54.93,-6.88,;55.39,-5.41,;56.95,-5.42,;57.85,-4.18,;59.39,-4.35,;60.29,-3.11,;59.67,-1.7,;58.14,-1.54,;57.23,-2.78,;56.19,-9.38,;57.56,-10.14,;58.92,-9.33,;57.58,-11.72,;56.22,-12.53,;54.84,-11.75,;54.83,-10.18,;53.49,-9.42,;53.47,-7.88,;52.16,-10.2,;52.15,-8.65,;62.63,-5.8,;64.09,-6.27,)| Show InChI InChI=1S/C24H16ClF3N2O3/c25-18-8-4-7-17(24(26,27)28)19(18)20-21(22(33-30-20)15-5-2-1-3-6-15)29-13-14-9-11-16(12-10-14)23(31)32/h1-12,29H,13H2,(H,31,32)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519887 (CHEMBL4457177) Show SMILES OC(=O)c1ccc(cc1)C(=O)Nc1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(41.67,-9.99,;41.39,-8.48,;42.56,-7.48,;39.94,-7.97,;38.77,-8.97,;37.32,-8.46,;37.04,-6.95,;38.2,-5.95,;39.65,-6.45,;35.59,-6.44,;35.31,-4.92,;34.42,-7.44,;32.97,-6.93,;31.7,-7.81,;30.47,-6.86,;30.97,-5.41,;32.53,-5.45,;33.46,-4.23,;34.99,-4.43,;35.92,-3.21,;35.33,-1.79,;33.8,-1.59,;32.87,-2.81,;31.72,-9.39,;33.09,-10.15,;34.45,-9.34,;33.11,-11.73,;31.75,-12.54,;30.37,-11.76,;30.35,-10.19,;29.02,-9.43,;29,-7.89,;27.69,-10.21,;27.67,-8.66,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)19-20(21(34-30-19)13-5-2-1-3-6-13)29-22(31)14-9-11-15(12-10-14)23(32)33/h1-12H,(H,29,31)(H,32,33)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519891 (CHEMBL4452679) Show SMILES OC(=O)c1ccc(CNC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.78,-52.93,;67.54,-51.6,;69.08,-51.59,;66.77,-50.26,;65.23,-50.27,;64.45,-48.94,;65.22,-47.61,;64.45,-46.28,;62.92,-46.28,;62.17,-47.6,;62.93,-48.92,;60.65,-47.6,;59.37,-48.52,;58.15,-47.59,;58.62,-46.13,;60.18,-46.14,;61.09,-44.89,;62.63,-45.05,;63.55,-43.8,;62.92,-42.4,;61.37,-42.22,;60.46,-43.47,;59.41,-50.06,;60.74,-50.81,;62.07,-50.02,;60.77,-52.34,;59.44,-53.14,;58.09,-52.38,;58.08,-50.84,;56.73,-50.09,;56.72,-48.56,;55.43,-50.86,;55.41,-49.32,;66.76,-47.59,;67.53,-48.92,)| Show InChI InChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)19(18)21-20(22(35-31-21)15-5-2-1-3-6-15)23(32)30-13-14-9-11-16(12-10-14)24(33)34/h1-12H,13H2,(H,30,32)(H,33,34)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519879 (CHEMBL4574983) Show SMILES OC(=O)Cc1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(69.68,-30.44,;70.44,-29.1,;71.98,-29.09,;69.67,-27.77,;68.13,-27.78,;67.37,-29.1,;65.84,-29.11,;65.08,-27.79,;63.56,-27.79,;62.8,-29.12,;63.57,-30.43,;61.28,-29.12,;60,-30,;58.78,-29.05,;59.29,-27.59,;60.84,-27.64,;61.79,-26.41,;63.32,-26.61,;64.26,-25.39,;63.68,-23.95,;62.13,-23.75,;61.19,-24.97,;60.02,-31.54,;61.37,-32.29,;62.69,-31.5,;61.39,-33.83,;60.05,-34.62,;58.72,-33.86,;58.7,-32.32,;57.36,-31.57,;57.34,-30.05,;56.04,-32.34,;56.03,-30.8,;65.83,-26.47,;67.35,-26.45,)| Show InChI InChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)20(18)22-21(23(35-31-22)15-5-2-1-3-6-15)24(34)30-16-11-9-14(10-12-16)13-19(32)33/h1-12H,13H2,(H,30,34)(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519889 (CHEMBL4466846) Show SMILES CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.68,-30.58,;41.91,-29.25,;42.68,-27.91,;43.44,-29.24,;40.37,-29.25,;39.6,-27.92,;40.36,-26.58,;38.06,-27.92,;37.29,-29.26,;35.75,-29.26,;34.98,-27.92,;33.44,-27.92,;32.67,-29.26,;33.44,-30.59,;31.14,-29.26,;29.9,-30.19,;28.64,-29.29,;29.09,-27.81,;30.64,-27.79,;31.53,-26.53,;33.07,-26.67,;33.96,-25.4,;33.31,-24,;31.76,-23.86,;30.88,-25.13,;29.92,-31.72,;31.26,-32.47,;32.58,-31.68,;31.28,-34.01,;29.95,-34.8,;28.61,-34.05,;28.59,-32.51,;27.25,-31.75,;27.23,-30.21,;25.92,-32.53,;25.91,-30.98,;35.74,-26.59,;37.28,-26.58,)| Show InChI InChI=1S/C28H22ClF3N2O4/c1-27(2,3)37-26(36)17-12-14-18(15-13-17)33-25(35)22-23(34-38-24(22)16-8-5-4-6-9-16)21-19(28(30,31)32)10-7-11-20(21)29/h4-15H,1-3H3,(H,33,35)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519888 (CHEMBL4444484) Show SMILES OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(74.24,-7.9,;73.47,-6.57,;74.24,-5.23,;71.93,-6.57,;71.16,-7.9,;69.62,-7.9,;68.85,-6.57,;67.31,-6.57,;66.54,-7.9,;67.31,-9.24,;65.01,-7.9,;63.79,-8.85,;62.52,-7.98,;62.94,-6.49,;64.49,-6.45,;65.35,-5.17,;66.88,-5.29,;67.75,-4.02,;67.08,-2.63,;65.53,-2.52,;64.67,-3.79,;63.83,-10.38,;65.18,-11.1,;66.48,-10.28,;65.23,-12.63,;63.91,-13.45,;62.56,-12.72,;62.51,-11.18,;61.16,-10.45,;61.12,-8.91,;59.84,-11.25,;59.82,-9.68,;69.61,-5.24,;71.15,-5.23,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)20-19(21(34-30-20)13-5-2-1-3-6-13)22(31)29-15-11-9-14(10-12-15)23(32)33/h1-12H,(H,29,31)(H,32,33)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519888 (CHEMBL4444484) Show SMILES OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(74.24,-7.9,;73.47,-6.57,;74.24,-5.23,;71.93,-6.57,;71.16,-7.9,;69.62,-7.9,;68.85,-6.57,;67.31,-6.57,;66.54,-7.9,;67.31,-9.24,;65.01,-7.9,;63.79,-8.85,;62.52,-7.98,;62.94,-6.49,;64.49,-6.45,;65.35,-5.17,;66.88,-5.29,;67.75,-4.02,;67.08,-2.63,;65.53,-2.52,;64.67,-3.79,;63.83,-10.38,;65.18,-11.1,;66.48,-10.28,;65.23,-12.63,;63.91,-13.45,;62.56,-12.72,;62.51,-11.18,;61.16,-10.45,;61.12,-8.91,;59.84,-11.25,;59.82,-9.68,;69.61,-5.24,;71.15,-5.23,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)20-19(21(34-30-20)13-5-2-1-3-6-13)22(31)29-15-11-9-14(10-12-15)23(32)33/h1-12H,(H,29,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519893 (CHEMBL4437814) Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)Nc1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(19.75,-25.52,;18.61,-26.56,;18.95,-28.06,;17.15,-26.1,;16.01,-27.14,;14.54,-26.67,;14.22,-25.17,;15.35,-24.13,;16.81,-24.59,;12.75,-24.69,;11.73,-23.52,;13.26,-23.23,;11.62,-25.74,;10.15,-25.27,;8.91,-26.18,;7.65,-25.29,;8.11,-23.81,;9.66,-23.8,;10.56,-22.56,;12.09,-22.71,;12.98,-21.47,;12.35,-20.06,;10.81,-19.91,;9.92,-21.16,;8.93,-27.77,;10.3,-28.53,;11.66,-27.72,;10.33,-30.1,;8.97,-30.92,;7.59,-30.14,;7.57,-28.57,;6.23,-27.81,;6.22,-26.27,;4.91,-28.59,;4.89,-27.04,)| Show InChI InChI=1S/C23H14ClF3N2O5S/c24-17-8-4-7-16(23(25,26)27)18(17)19-20(21(34-28-19)13-5-2-1-3-6-13)29-35(32,33)15-11-9-14(10-12-15)22(30)31/h1-12,29H,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519890 (CHEMBL4452409) Show SMILES OC(=O)c1cccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)c1 |(17.09,-50.46,;17.85,-49.12,;19.39,-49.12,;17.08,-47.8,;17.84,-46.47,;17.07,-45.15,;15.55,-45.15,;14.8,-46.48,;13.27,-46.48,;12.52,-47.8,;13.28,-49.12,;10.99,-47.81,;9.73,-48.7,;8.49,-47.78,;8.96,-46.31,;10.52,-46.33,;11.46,-45.08,;12.99,-45.26,;13.91,-44.02,;13.29,-42.58,;11.74,-42.42,;10.82,-43.66,;9.75,-50.24,;11.09,-51,;12.42,-50.21,;11.11,-52.54,;9.78,-53.33,;8.44,-52.58,;8.42,-51.03,;7.09,-50.28,;7.07,-48.75,;5.77,-51.06,;5.75,-49.52,;15.56,-47.8,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-11-5-10-16(24(26,27)28)18(17)20-19(21(34-30-20)13-6-2-1-3-7-13)22(31)29-15-9-4-8-14(12-15)23(32)33/h1-12H,(H,29,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519878 (CHEMBL4550831) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(17.9,-10.08,;17.57,-8.58,;18.7,-7.54,;16.1,-8.11,;14.96,-9.15,;13.5,-8.68,;13.17,-7.18,;11.71,-6.71,;10.57,-7.75,;9.11,-7.28,;7.86,-8.2,;6.61,-7.29,;7.07,-5.82,;8.62,-5.81,;9.51,-4.57,;11.05,-4.73,;11.94,-3.48,;11.31,-2.07,;9.77,-1.93,;8.88,-3.17,;7.88,-9.78,;9.25,-10.55,;10.61,-9.73,;9.28,-12.12,;7.92,-12.93,;6.54,-12.16,;6.52,-10.58,;5.15,-9.81,;5.13,-8.27,;3.83,-10.59,;3.81,-9.03,;14.3,-6.14,;15.77,-6.6,)| Show InChI InChI=1S/C24H16ClF3N2O3/c25-19-8-4-7-18(24(26,27)28)20(19)21-17(22(33-30-21)14-5-2-1-3-6-14)13-29-16-11-9-15(10-12-16)23(31)32/h1-12,29H,13H2,(H,31,32)	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	7.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM46355 (DIGOXIN | MLS000069819 | SMR000059217 | US10668094...) Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46| Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519894 (CHEMBL4436630) Show SMILES OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(43.04,-48.33,;42.27,-47,;43.03,-45.67,;40.73,-47.01,;39.96,-45.68,;38.43,-45.69,;37.68,-47.01,;36.15,-47.01,;35.39,-48.34,;36.15,-49.66,;33.87,-48.34,;32.63,-49.27,;31.37,-48.37,;31.8,-46.89,;33.36,-46.87,;34.26,-45.6,;35.8,-45.74,;36.69,-44.48,;36.04,-43.06,;34.48,-42.93,;33.6,-44.2,;32.65,-50.81,;34,-51.57,;35.32,-50.77,;34.02,-53.1,;32.69,-53.9,;31.35,-53.14,;31.33,-51.6,;29.99,-50.85,;29.97,-49.32,;28.68,-51.63,;28.66,-50.08,;38.44,-48.34,;39.97,-48.33,;40.74,-49.66,)| Show InChI InChI=1S/C24H13ClF4N2O4/c25-16-8-4-7-15(24(27,28)29)18(16)20-19(21(35-31-20)12-5-2-1-3-6-12)22(32)30-13-9-10-14(23(33)34)17(26)11-13/h1-11H,(H,30,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519883 (CHEMBL4522217) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.93E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519882 (CHEMBL4465726) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccc(O)c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(68.2,-47.19,;67.04,-48.22,;67.34,-49.73,;65.57,-47.72,;64.41,-48.75,;62.95,-48.26,;62.65,-46.74,;61.18,-46.24,;60.02,-47.27,;58.56,-46.78,;57.3,-47.67,;56.06,-46.75,;56.54,-45.28,;58.1,-45.3,;59.01,-44.06,;60.54,-44.24,;61.46,-43.01,;60.85,-41.6,;59.32,-41.43,;58.7,-40.02,;58.41,-42.66,;57.28,-49.21,;58.61,-49.99,;59.94,-49.23,;58.59,-51.52,;57.25,-52.28,;55.92,-51.5,;55.94,-49.96,;54.62,-49.18,;54.64,-47.64,;53.28,-49.93,;53.28,-48.4,;63.8,-45.72,;65.26,-46.2,)| Show InChI InChI=1S/C24H16ClF3N2O4/c25-19-6-2-5-18(24(26,27)28)20(19)21-17(12-29-15-9-7-13(8-10-15)23(32)33)22(34-30-21)14-3-1-4-16(31)11-14/h1-11,29,31H,12H2,(H,32,33)	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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519884 (CHEMBL4438380) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccs2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.05,-26.26,;64.89,-27.29,;65.19,-28.8,;63.42,-26.79,;62.26,-27.81,;60.8,-27.32,;60.5,-25.81,;59.03,-25.31,;57.87,-26.33,;56.41,-25.84,;55.15,-26.74,;53.91,-25.81,;54.39,-24.34,;55.95,-24.36,;56.86,-23.13,;58.4,-23.14,;58.89,-21.69,;57.66,-20.77,;56.4,-21.66,;55.13,-28.28,;56.46,-29.05,;57.79,-28.29,;56.44,-30.59,;55.1,-31.34,;53.77,-30.56,;53.79,-29.03,;52.47,-28.24,;52.49,-26.7,;51.13,-28.99,;51.13,-27.46,;61.65,-24.78,;63.11,-25.27,)| Show InChI InChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519885 (CHEMBL4469931) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2ccco2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.15,-26.31,;40.99,-27.34,;41.3,-28.85,;39.53,-26.84,;38.36,-27.87,;36.9,-27.38,;36.6,-25.86,;35.14,-25.36,;33.98,-26.39,;32.51,-25.9,;31.26,-26.79,;30.01,-25.87,;30.49,-24.4,;32.05,-24.41,;32.97,-23.18,;34.5,-23.2,;34.99,-21.74,;33.76,-20.82,;32.51,-21.71,;31.24,-28.33,;32.56,-29.1,;33.9,-28.35,;32.55,-30.64,;31.2,-31.4,;29.88,-30.62,;29.89,-29.08,;28.57,-28.29,;28.59,-26.76,;27.23,-29.04,;27.24,-27.52,;37.75,-24.84,;39.22,-25.32,)| Show InChI InChI=1S/C22H14ClF3N2O4/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(32-28-19)17-5-2-10-31-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50519892 (CHEMBL4514441) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccc3ccccc23)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.87,-46.35,;42.71,-47.38,;43.02,-48.89,;41.25,-46.88,;40.08,-47.91,;38.62,-47.41,;38.32,-45.9,;36.85,-45.4,;35.69,-46.42,;34.23,-45.93,;32.97,-46.83,;31.72,-45.9,;32.2,-44.43,;33.77,-44.45,;34.68,-43.22,;36.21,-43.4,;37.13,-42.17,;36.52,-40.75,;34.98,-40.58,;34.37,-39.19,;32.86,-39.02,;31.95,-40.25,;32.57,-41.65,;34.07,-41.81,;32.95,-48.37,;34.27,-49.15,;35.61,-48.39,;34.26,-50.68,;32.91,-51.44,;31.59,-50.66,;31.61,-49.12,;30.28,-48.33,;30.3,-46.8,;28.94,-49.08,;28.95,-47.56,;39.47,-44.87,;40.94,-45.36,)| Show InChI InChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36)	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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-act...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519892 (CHEMBL4514441) Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccc3ccccc23)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.87,-46.35,;42.71,-47.38,;43.02,-48.89,;41.25,-46.88,;40.08,-47.91,;38.62,-47.41,;38.32,-45.9,;36.85,-45.4,;35.69,-46.42,;34.23,-45.93,;32.97,-46.83,;31.72,-45.9,;32.2,-44.43,;33.77,-44.45,;34.68,-43.22,;36.21,-43.4,;37.13,-42.17,;36.52,-40.75,;34.98,-40.58,;34.37,-39.19,;32.86,-39.02,;31.95,-40.25,;32.57,-41.65,;34.07,-41.81,;32.95,-48.37,;34.27,-49.15,;35.61,-48.39,;34.26,-50.68,;32.91,-51.44,;31.59,-50.66,;31.61,-49.12,;30.28,-48.33,;30.3,-46.8,;28.94,-49.08,;28.95,-47.56,;39.47,-44.87,;40.94,-45.36,)| Show InChI InChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519889 (CHEMBL4466846) Show SMILES CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.68,-30.58,;41.91,-29.25,;42.68,-27.91,;43.44,-29.24,;40.37,-29.25,;39.6,-27.92,;40.36,-26.58,;38.06,-27.92,;37.29,-29.26,;35.75,-29.26,;34.98,-27.92,;33.44,-27.92,;32.67,-29.26,;33.44,-30.59,;31.14,-29.26,;29.9,-30.19,;28.64,-29.29,;29.09,-27.81,;30.64,-27.79,;31.53,-26.53,;33.07,-26.67,;33.96,-25.4,;33.31,-24,;31.76,-23.86,;30.88,-25.13,;29.92,-31.72,;31.26,-32.47,;32.58,-31.68,;31.28,-34.01,;29.95,-34.8,;28.61,-34.05,;28.59,-32.51,;27.25,-31.75,;27.23,-30.21,;25.92,-32.53,;25.91,-30.98,;35.74,-26.59,;37.28,-26.58,)| Show InChI InChI=1S/C28H22ClF3N2O4/c1-27(2,3)37-26(36)17-12-14-18(15-13-17)33-25(35)22-23(34-38-24(22)16-8-5-4-6-9-16)21-19(28(30,31)32)10-7-11-20(21)29/h4-15H,1-3H3,(H,33,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50519887 (CHEMBL4457177) Show SMILES OC(=O)c1ccc(cc1)C(=O)Nc1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(41.67,-9.99,;41.39,-8.48,;42.56,-7.48,;39.94,-7.97,;38.77,-8.97,;37.32,-8.46,;37.04,-6.95,;38.2,-5.95,;39.65,-6.45,;35.59,-6.44,;35.31,-4.92,;34.42,-7.44,;32.97,-6.93,;31.7,-7.81,;30.47,-6.86,;30.97,-5.41,;32.53,-5.45,;33.46,-4.23,;34.99,-4.43,;35.92,-3.21,;35.33,-1.79,;33.8,-1.59,;32.87,-2.81,;31.72,-9.39,;33.09,-10.15,;34.45,-9.34,;33.11,-11.73,;31.75,-12.54,;30.37,-11.76,;30.35,-10.19,;29.02,-9.43,;29,-7.89,;27.69,-10.21,;27.67,-8.66,)| Show InChI InChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)19-20(21(34-30-19)13-5-2-1-3-6-13)29-22(31)14-9-11-15(12-10-14)23(32)33/h1-12H,(H,29,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universiteit Eindhoven Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh...				J Med Chem 63: 241-259 (2020) Article DOI: 10.1021/acs.jmedchem.9b01372 BindingDB Entry DOI: 10.7270/Q2XP78BB
					More data for this Ligand-Target Pair

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