Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50001608   

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))	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287460 (CHEMBL4171547) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C)-c2ccccc2)cc1 Show InChI InChI=1S/C27H24N2O4S2/c1-3-35(32,33)21-15-13-19(14-16-21)17-23(30)28-27-29-24(20-10-5-4-6-11-20)26(34-27)25(31)22-12-8-7-9-18(22)2/h4-16H,3,17H2,1-2H3,(H,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50445895 (CHEMBL3105674) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1 Show InChI InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287460 (CHEMBL4171547) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C)-c2ccccc2)cc1 Show InChI InChI=1S/C27H24N2O4S2/c1-3-35(32,33)21-15-13-19(14-16-21)17-23(30)28-27-29-24(20-10-5-4-6-11-20)26(34-27)25(31)22-12-8-7-9-18(22)2/h4-16H,3,17H2,1-2H3,(H,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as inhibition of Th17 cell differentiation by measuring 1L-17 release aft...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287463 (CHEMBL4163226) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C24H19F3N2O3S/c1-2-33(31,32)20-9-6-16(7-10-20)13-23(30)29-19-8-11-21(22(14-19)24(25,26)27)18-5-3-4-17(12-18)15-28/h3-12,14H,2,13H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287470 (CHEMBL4172665) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C23H20F3NO3S/c1-2-31(29,30)19-11-8-16(9-12-19)14-22(28)27-18-10-13-20(17-6-4-3-5-7-17)21(15-18)23(24,25)26/h3-13,15H,2,14H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287470 (CHEMBL4172665) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C23H20F3NO3S/c1-2-31(29,30)19-11-8-16(9-12-19)14-22(28)27-18-10-13-20(17-6-4-3-5-7-17)21(15-18)23(24,25)26/h3-13,15H,2,14H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50445895 (CHEMBL3105674) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1 Show InChI InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287466 (CHEMBL4163533) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(=O)C(C)(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C35H38F3N3O4S/c1-5-46(44,45)29-11-6-23(7-12-29)19-32(42)40-28-10-13-30(31(21-28)35(36,37)38)26-9-8-25(27(20-26)22-39)18-24-14-16-41(17-15-24)33(43)34(2,3)4/h6-13,20-21,24H,5,14-19H2,1-4H3,(H,40,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287467 (CHEMBL4159083) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(C)=O)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C32H32F3N3O4S/c1-3-43(41,42)28-9-4-22(5-10-28)17-31(40)37-27-8-11-29(30(19-27)32(33,34)35)25-7-6-24(26(18-25)20-36)16-23-12-14-38(15-13-23)21(2)39/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,37,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287469 (CHEMBL4166984) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C31H31F3N2O3S/c1-2-40(38,39)27-13-8-22(9-14-27)17-30(37)36-26-12-15-28(29(19-26)31(32,33)34)24-11-10-23(25(18-24)20-35)16-21-6-4-3-5-7-21/h8-15,18-19,21H,2-7,16-17H2,1H3,(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287466 (CHEMBL4163533) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(=O)C(C)(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C35H38F3N3O4S/c1-5-46(44,45)29-11-6-23(7-12-29)19-32(42)40-28-10-13-30(31(21-28)35(36,37)38)26-9-8-25(27(20-26)22-39)18-24-14-16-41(17-15-24)33(43)34(2,3)4/h6-13,20-21,24H,5,14-19H2,1-4H3,(H,40,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287464 (CHEMBL4164766) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3NO3S/c1-4-28(26,27)16-8-5-14(6-9-16)11-19(25)24-15-7-10-17(13(2)3)18(12-15)20(21,22)23/h5-10,12-13H,4,11H2,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287467 (CHEMBL4159083) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(C)=O)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C32H32F3N3O4S/c1-3-43(41,42)28-9-4-22(5-10-28)17-31(40)37-27-8-11-29(30(19-27)32(33,34)35)25-7-6-24(26(18-25)20-36)16-23-12-14-38(15-13-23)21(2)39/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,37,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287464 (CHEMBL4164766) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3NO3S/c1-4-28(26,27)16-8-5-14(6-9-16)11-19(25)24-15-7-10-17(13(2)3)18(12-15)20(21,22)23/h5-10,12-13H,4,11H2,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as inhibition of Th17 cell differentiation by measuring 1L-17 release aft...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287468 (CHEMBL4160934) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C29H28N2O4S2/c1-4-37(34,35)22-16-14-20(15-17-22)18-25(32)30-29-31-26(21-10-6-5-7-11-21)28(36-29)27(33)24-13-9-8-12-23(24)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,30,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287463 (CHEMBL4163226) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C24H19F3N2O3S/c1-2-33(31,32)20-9-6-16(7-10-20)13-23(30)29-19-8-11-21(22(14-19)24(25,26)27)18-5-3-4-17(12-18)15-28/h3-12,14H,2,13H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Antagonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bipheny...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287469 (CHEMBL4166984) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C31H31F3N2O3S/c1-2-40(38,39)27-13-8-22(9-14-27)17-30(37)36-26-12-15-28(29(19-26)31(32,33)34)24-11-10-23(25(18-24)20-35)16-21-6-4-3-5-7-21/h8-15,18-19,21H,2-7,16-17H2,1H3,(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Antagonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bipheny...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287465 (CHEMBL4161349) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2CC(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287462 (CHEMBL4169276) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C2CCCC2)-c2ccccc2)cc1 Show InChI InChI=1S/C31H30N2O4S2/c1-2-39(36,37)24-18-16-21(17-19-24)20-27(34)32-31-33-28(23-12-4-3-5-13-23)30(38-31)29(35)26-15-9-8-14-25(26)22-10-6-7-11-22/h3-5,8-9,12-19,22H,2,6-7,10-11,20H2,1H3,(H,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287461 (CHEMBL4171142) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287462 (CHEMBL4169276) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C2CCCC2)-c2ccccc2)cc1 Show InChI InChI=1S/C31H30N2O4S2/c1-2-39(36,37)24-18-16-21(17-19-24)20-27(34)32-31-33-28(23-12-4-3-5-13-23)30(38-31)29(35)26-15-9-8-14-25(26)22-10-6-7-11-22/h3-5,8-9,12-19,22H,2,6-7,10-11,20H2,1H3,(H,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287465 (CHEMBL4161349) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2CC(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287461 (CHEMBL4171142) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287468 (CHEMBL4160934) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C29H28N2O4S2/c1-4-37(34,35)22-16-14-20(15-17-22)18-25(32)30-29-31-26(21-10-6-5-7-11-21)28(36-29)27(33)24-13-9-8-12-23(24)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,30,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	126	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair