Compile Data Set for Download or QSAR

Found 1130 hits of ic50 for UniProtKB: P51450   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332524 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (3-...) Show SMILES COC1CN(C1)C(=O)c1ccc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332431 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-4- fluoro...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332523 (4-(6-(azetidine-1-carbonyl)-1-(2-chloro-6-(trifluo...) Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C(=O)N2CCC2)c(F)c1 Show InChI InChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332433 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-1H- indaz...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1 Show InChI InChI=1S/C24H16ClFN2O3/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)28-20-7-2-1-4-17(20)22(27-28)16-11-10-14(24(30)31)12-19(16)26/h1-7,10-13H,8-9H2,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332432 (4-(1-(2- chloro-6- cyclobutyl- benzoyl)-1H- pyrazo...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332522 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6-(ox...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(cnc23)C(=O)N2CCOC2)c(F)c1 Show InChI InChI=1S/C25H15ClF4N4O5/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-13(22(35)33-6-7-39-11-33)10-31-21(18)20(32-34)14-5-4-12(24(37)38)8-17(14)27/h1-5,8-10H,6-7,11H2,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332520 (4-(1-(2-chloro-6-cyclobutylbenzoyl)-1H-pyrazolo[4,...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 |(-3.13,8,;-2.04,6.91,;-.56,7.31,;-2.44,5.42,;-1.37,4.28,;-1.77,2.79,;-.68,1.7,;-3.25,2.39,;-3.65,.91,;-2.75,-.34,;-3.65,-1.59,;-3.25,-3.07,;-4.34,-4.16,;-1.77,-3.47,;-.68,-2.38,;-1.08,-.9,;.81,-2.78,;1.21,-4.27,;.12,-5.36,;-1.37,-4.96,;-2.46,-6.05,;-4,-6.05,;-4,-7.59,;-2.46,-7.59,;-5.12,-1.11,;-6.45,-1.88,;-7.78,-1.11,;-7.78,.43,;-6.45,1.2,;-5.12,.43,;-4.34,3.48,;-5.83,3.08,;-3.94,4.97,)| Show InChI InChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332430 (4-(4-chloro-1- (2-chloro-6- cyclopropyl- benzoyl)-...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(Cl)c23)c(F)c1 Show InChI InChI=1S/C24H15Cl2FN2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382981 (US10273259, Example 692 | US10711020, Example 692) Show SMILES CCN1CC2N(CCC2(c2ccc(cc12)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(=O)[C@H]1CC[C@@](C)(CC1)C(O)=O |r,wU:40.48,wD:37.40,40.44,(3.51,-3.96,;1.97,-3.91,;1.24,-2.55,;-.3,-2.5,;-1.02,-1.15,;-2.52,-.78,;-2.63,.76,;-1.21,1.34,;-.21,.16,;1.33,.12,;2.14,1.42,;3.68,1.38,;4.41,.02,;3.59,-1.29,;2.06,-1.24,;5.94,-.03,;5.99,1.51,;7.48,-.08,;9.02,-.13,;7.44,-1.62,;7.53,1.46,;5.9,-1.57,;4.54,-2.3,;7.21,-2.38,;5.85,-3.11,;.46,1.55,;1.73,2.42,;.34,3.09,;-.41,2.82,;-1.94,2.71,;-2.81,3.98,;-2.14,5.37,;-3.01,6.64,;-.6,5.48,;.26,4.21,;-3.7,-1.77,;-3.42,-3.29,;-5.14,-1.25,;-5.42,.26,;-6.87,.79,;-8.04,-.21,;-9.08,.93,;-7.77,-1.72,;-6.32,-2.25,;-9.57,-.43,;-10.52,.78,;-10.14,-1.86,)| Show InChI InChI=1S/C31H32F8N2O5S/c1-3-40-17-24-28(47(45,46)21-7-5-20(32)6-8-21,14-15-41(24)25(42)18-10-12-27(2,13-11-18)26(43)44)22-9-4-19(16-23(22)40)29(33,30(34,35)36)31(37,38)39/h4-9,16,18,24H,3,10-15,17H2,1-2H3,(H,43,44)/t18-,24?,27-,28?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332437 (4-(1-(2-chloro- 6-(trifluoro- methyl)benzoyl)- 6-(...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C(=O)N2CCC(=O)CC2)c(F)c1 Show InChI InChI=1S/C28H18ClF4N3O5/c29-20-3-1-2-19(28(31,32)33)23(20)26(39)36-22-13-14(25(38)35-10-8-16(37)9-11-35)4-7-18(22)24(34-36)17-6-5-15(27(40)41)12-21(17)30/h1-7,12-13H,8-11H2,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332482 (4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(4H-1...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)-c2nnc[nH]2)c(F)c1 Show InChI InChI=1S/C24H12ClF4N5O3/c25-16-3-1-2-15(24(27,28)29)19(16)22(35)34-18-9-11(21-30-10-31-32-21)4-7-14(18)20(33-34)13-6-5-12(23(36)37)8-17(13)26/h1-10H,(H,36,37)(H,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382638 (US10273259, Example 347 | US10273259, Example 348 ...) Show SMILES OC(=O)C1CCCC(C1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H27F8NO5S/c30-20-6-8-21(9-7-20)44(42,43)26-12-13-38(24(39)17-2-1-3-18(14-17)25(40)41)23(26)11-4-16-15-19(5-10-22(16)26)27(31,28(32,33)34)29(35,36)37/h5-10,15,17-18,23H,1-4,11-14H2,(H,40,41)/t17?,18?,23-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332518 (4-(1-(2-chloro-6- cyclopropylbenzoyl)-4- fluoro-1H...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1 |(2.72,7.05,;1.23,6.65,;.14,7.74,;.83,5.16,;-.66,4.77,;-1.06,3.28,;-2.54,2.88,;.03,2.19,;-.36,.7,;.54,-.54,;-.36,-1.79,;.03,-3.28,;-1.06,-4.37,;1.52,-3.68,;2.61,-2.59,;2.21,-1.1,;4.1,-2.99,;4.5,-4.47,;3.41,-5.56,;1.92,-5.16,;.83,-6.25,;-.66,-6.65,;.43,-7.74,;-1.83,-1.31,;-3.16,-2.08,;-4.5,-1.31,;-4.5,.23,;-3.16,1,;-3.93,2.33,;-1.83,.23,;1.52,2.59,;2.61,1.5,;1.92,4.08,)| Show InChI InChI=1S/C24H14ClF3N2O3/c25-14-4-1-3-13(11-7-8-11)19(14)23(31)30-18-6-2-5-15(26)21(18)22(29-30)20-16(27)9-12(24(32)33)10-17(20)28/h1-6,9-11H,7-8H2,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332517 (4-(1-(2-chloro-6- cyclopropylbenzoyl)-1H- indazol-...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1 |(2.72,7.05,;1.23,6.65,;.14,7.74,;.83,5.16,;-.66,4.77,;-1.06,3.28,;-2.54,2.88,;.03,2.19,;-.36,.7,;.54,-.54,;-.36,-1.79,;.03,-3.28,;-1.06,-4.37,;1.52,-3.68,;2.61,-2.59,;2.21,-1.1,;4.1,-2.99,;4.5,-4.47,;3.41,-5.56,;1.92,-5.16,;.83,-6.25,;-.66,-6.65,;.43,-7.74,;-1.83,-1.31,;-3.16,-2.08,;-4.5,-1.31,;-4.5,.23,;-3.16,1,;-1.83,.23,;1.52,2.59,;2.61,1.5,;1.92,4.08,)| Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-6-3-5-14(12-8-9-12)20(16)23(30)29-19-7-2-1-4-15(19)22(28-29)21-17(26)10-13(24(31)32)11-18(21)27/h1-7,10-12H,8-9H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332511 (4-(5-acetamido-1-(2-chloro-6-(trifluoromethyl)-ben...) Show SMILES CC(=O)Nc1cc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2cn1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C24H14ClF4N3O4/c1-11(33)31-20-8-14-15(13-6-5-12(23(35)36)7-18(13)26)10-32(19(14)9-30-20)22(34)21-16(24(27,28)29)3-2-4-17(21)25/h2-10H,1H3,(H,35,36)(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332411 (4-(1-(2-chloro-6-cyclopropylbenzoyl)-1H-pyrazolo[4...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C23H15ClFN3O3/c24-16-4-1-3-14(12-6-7-12)19(16)22(29)28-18-5-2-10-26-21(18)20(27-28)15-9-8-13(23(30)31)11-17(15)25/h1-5,8-12H,6-7H2,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332434 (4-(1-(2- chloro-6- morpholino- benzoyl)-1H- pyrazo...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C24H18ClFN4O4/c25-16-3-1-4-18(29-9-11-34-12-10-29)20(16)23(31)30-19-5-2-8-27-22(19)21(28-30)15-7-6-14(24(32)33)13-17(15)26/h1-8,13H,9-12H2,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332516 (4-(1-(2-chloro-6-cyclopropylbenzoyl)-1H-pyrazolo[4...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1 |(8.53,-.51,;7.04,-.91,;5.95,.18,;6.64,-2.4,;7.73,-3.49,;7.33,-4.98,;8.42,-6.07,;5.84,-5.38,;5.45,-6.86,;6.35,-8.11,;5.45,-9.35,;5.84,-10.84,;4.76,-11.93,;7.33,-11.24,;8.42,-10.15,;8.02,-8.66,;9.91,-10.55,;10.31,-12.04,;9.22,-13.13,;7.73,-12.73,;6.64,-13.82,;5.15,-14.22,;6.24,-15.3,;3.98,-8.88,;2.65,-9.65,;1.31,-8.88,;1.31,-7.34,;2.65,-6.57,;3.98,-7.34,;4.76,-4.29,;3.27,-4.68,;5.15,-2.8,)| Show InChI InChI=1S/C23H14ClF2N3O3/c24-14-4-1-3-13(11-6-7-11)18(14)22(30)29-17-5-2-8-27-20(17)21(28-29)19-15(25)9-12(23(31)32)10-16(19)26/h1-5,8-11H,6-7H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM383117 ((4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)...) Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)C1(F)CCS(=O)(=O)CC1 |r| Show InChI InChI=1S/C27H24F9NO5S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-37(22(38)23(29)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(30,26(31,32)33)27(34,35)36/h2-7,15,21H,1,8-14H2/t21-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332519 (4-(1-(2-chloro-6- cyclopropylbenzoyl)-1H- pyrrolo[...) Show SMILES OC(=O)c1cc(F)c(-c2cn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1 |(2.72,7.05,;1.23,6.65,;.14,7.74,;.83,5.16,;-.66,4.77,;-1.06,3.28,;-2.54,2.88,;.03,2.19,;-.36,.7,;.54,-.54,;-.36,-1.79,;.03,-3.28,;-1.06,-4.37,;1.52,-3.68,;2.61,-2.59,;2.21,-1.1,;4.1,-2.99,;4.5,-4.47,;3.41,-5.56,;1.92,-5.16,;.83,-6.25,;-.66,-6.65,;.43,-7.74,;-1.83,-1.31,;-3.16,-2.08,;-4.5,-1.31,;-4.5,.23,;-3.16,1,;-1.83,.23,;1.52,2.59,;2.61,1.5,;1.92,4.08,)| Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-6-7-12)20(16)23(30)29-11-15(22-19(29)5-2-8-28-22)21-17(26)9-13(24(31)32)10-18(21)27/h1-5,8-12H,6-7H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382482 (US10273259, Example 191) Show SMILES FC(F)(F)C(F)(c1ccc2c(CCC3N(CCC23S(=O)(=O)c2ccc(Cl)cc2)C(=O)C2CCS(=O)(=O)C2)c1)C(F)(F)F |w:28.32| Show InChI InChI=1S/C26H23ClF7NO5S2/c27-18-3-5-19(6-4-18)42(39,40)23-10-11-35(22(36)16-9-12-41(37,38)14-16)21(23)8-1-15-13-17(2-7-20(15)23)24(28,25(29,30)31)26(32,33)34/h2-7,13,16,21H,1,8-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50446283 (CHEMBL3109235) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccc(Cl)cc4Cl)ccc3c2)cc1 Show InChI InChI=1S/C26H24Cl2N2O3S/c1-2-34(32,33)23-8-3-18(4-9-23)15-26(31)29-22-7-10-25-20(16-22)12-14-30(25)13-11-19-5-6-21(27)17-24(19)28/h3-10,12,14,16-17H,2,11,13,15H2,1H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA				ACS Med Chem Lett 5: 65-8 (2014) Article DOI: 10.1021/ml4003875 BindingDB Entry DOI: 10.7270/Q2794654
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50445880 (CHEMBL3105670) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2F)-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H21ClFNO4S2/c1-2-36(33,34)20-12-10-17(11-13-20)14-24(31)30-25-16-22(18-6-5-7-19(28)15-18)27(35-25)26(32)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA				Bioorg Med Chem 22: 692-702 (2014) Article DOI: 10.1016/j.bmc.2013.12.021 BindingDB Entry DOI: 10.7270/Q2Z039M7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382950 (US10273259, Example 661 | US10273259, Example 663 ...) Show SMILES COC(=O)C1CCN(CC1C)C(=O)N1CC2CCc3cc(ccc3C2(C1)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C30H30F8N2O5S/c1-17-14-39(12-11-23(17)25(41)45-2)26(42)40-15-20-4-3-18-13-19(28(32,29(33,34)35)30(36,37)38)5-10-24(18)27(20,16-40)46(43,44)22-8-6-21(31)7-9-22/h5-10,13,17,20,23H,3-4,11-12,14-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382635 (US10273259, Example 344 | US10711020, Example 344) Show SMILES OC(=O)c1cc(Cl)c(cc1Cl)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H19Cl2F8NO5S/c30-21-13-19(25(42)43)22(31)12-18(21)24(41)40-10-9-26(46(44,45)17-5-3-16(32)4-6-17)20-7-2-15(11-14(20)1-8-23(26)40)27(33,28(34,35)36)29(37,38)39/h2-7,11-13,23H,1,8-10H2,(H,42,43)/t23-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50445883 (CHEMBL3105690) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2)-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO4S2/c1-2-35(32,33)22-13-11-18(12-14-22)15-24(30)29-25-17-23(20-9-6-10-21(28)16-20)27(34-25)26(31)19-7-4-3-5-8-19/h3-14,16-17H,2,15H2,1H3,(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA				Bioorg Med Chem 22: 692-702 (2014) Article DOI: 10.1016/j.bmc.2013.12.021 BindingDB Entry DOI: 10.7270/Q2Z039M7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332521 (4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(1,3-...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(cnc23)C(=O)N2CCCOC2)c(F)c1 Show InChI InChI=1S/C26H17ClF4N4O5/c27-17-4-1-3-16(26(29,30)31)20(17)24(37)35-19-10-14(23(36)34-7-2-8-40-12-34)11-32-22(19)21(33-35)15-6-5-13(25(38)39)9-18(15)28/h1,3-6,9-11H,2,7-8,12H2,(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382866 (US10273259, Example 577 | US10711020, Example 577) Show SMILES OC12CCCC(CCC1)(C2)C(=O)N1CCC2(C1Cc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C30H29F8NO4S/c31-20-4-6-21(7-5-20)44(42,43)27-13-14-39(24(40)25-9-1-11-26(41,17-25)12-2-10-25)23(27)16-18-15-19(3-8-22(18)27)28(32,29(33,34)35)30(36,37)38/h3-8,15,23,41H,1-2,9-14,16-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382439 (US10273259, Example 150) Show SMILES OC(=O)C1CC2(C1)CC(C2)C(=O)N1CCC2(C1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)Cc1ccccc1 |w:3.2,(8.74,4.32,;7.97,2.99,;8.74,1.66,;6.43,2.99,;5.34,4.08,;4.25,2.99,;5.34,1.9,;3.16,4.08,;2.07,2.99,;3.16,1.9,;.53,2.99,;-.24,4.32,;-.24,1.66,;.39,.25,;-.76,-.78,;-2.09,-.01,;-1.77,1.49,;-2.92,2.53,;-4.38,2.05,;-4.7,.54,;-6.17,.07,;-6.49,-1.44,;-5.34,-2.47,;-3.88,-1.99,;-3.56,-.49,;-7.95,-1.92,;-7.47,-3.38,;-9.41,-2.39,;-10.88,-2.87,;-9.89,-.93,;-8.94,-3.86,;-8.43,-.45,;-7.4,.69,;-9.93,-.13,;-8.9,1.01,;-2.25,-1.54,;-3.16,-2.79,;-1.63,-2.95,;-1.01,-2.45,;-1.17,-3.98,;-2.57,-4.61,;-2.74,-6.14,;-1.49,-7.04,;-.08,-6.42,;.08,-4.89,)| Show InChI InChI=1S/C31H30F7NO5S/c32-29(30(33,34)35,31(36,37)38)22-7-8-23-19(12-22)6-9-24-28(23,45(43,44)17-18-4-2-1-3-5-18)10-11-39(24)25(40)20-13-27(14-20)15-21(16-27)26(41)42/h1-5,7-8,12,20-21,24H,6,9-11,13-17H2,(H,41,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332534 (4-(1-(2-chloro-6-cyclopentylbenzoyl)-1H-pyrazolo[4...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCCC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C25H19ClFN3O3/c26-18-8-3-7-16(14-5-1-2-6-14)21(18)24(31)30-20-9-4-12-28-23(20)22(29-30)17-11-10-15(25(32)33)13-19(17)27/h3-4,7-14H,1-2,5-6H2,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332477 (4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(1-me...) Show SMILES Cn1cnc(c1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C26H15ClF4N4O3/c1-34-11-20(32-12-34)13-5-8-16-21(10-13)35(24(36)22-17(26(29,30)31)3-2-4-18(22)27)33-23(16)15-7-6-14(25(37)38)9-19(15)28/h2-12H,1H3,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382696 (US10273259, Example 405 | US10711020, Example 405) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CCC2(C1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |r,wU:6.9,wD:3.2,(-10.88,-1.43,;-9.7,-.43,;-9.97,1.08,;-8.25,-.95,;-7.98,-2.47,;-6.53,-2.99,;-5.35,-2,;-5.63,-.48,;-7.08,.04,;-3.91,-2.52,;-3.63,-4.03,;-2.73,-1.52,;-2.84,.01,;-1.42,.59,;-.42,-.58,;-1.23,-1.89,;-.51,-3.25,;1.03,-3.3,;1.85,-1.99,;3.38,-2.03,;4.2,-.73,;3.47,.63,;1.93,.68,;1.12,-.63,;5.73,-.77,;5.78,.77,;7.27,-.82,;8.81,-.87,;7.23,-2.36,;7.32,.72,;5.69,-2.31,;4.33,-3.04,;7,-3.12,;5.64,-3.85,;.25,.81,;1.52,1.67,;.13,2.34,;-.62,2.08,;-2.15,1.97,;-3.02,3.24,;-2.35,4.63,;-3.22,5.9,;-.81,4.74,;-.14,6.13,;.05,3.47,)| Show InChI InChI=1S/C29H26Cl2F7NO5S/c30-21-9-7-19(14-22(21)31)45(43,44)26-11-12-39(24(40)15-1-3-16(4-2-15)25(41)42)23(26)10-5-17-13-18(6-8-20(17)26)27(32,28(33,34)35)29(36,37)38/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15-,16-,23?,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382654 (US10273259, Example 363 | US10711020, Example 363) Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)CC1CCS(=O)(=O)C1 |r,w:36.39| Show InChI InChI=1S/C27H25F8NO5S2/c28-19-3-5-20(6-4-19)43(40,41)24-10-11-36(23(37)13-16-9-12-42(38,39)15-16)22(24)8-1-17-14-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,1,8-13,15H2/t16?,22-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382549 (US10273259, Example 258 | US10711020, Example 258) Show SMILES CN1CCC(CC1=O)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,w:8.8| Show InChI InChI=1S/C28H26F8N2O4S/c1-37-12-10-17(15-23(37)39)24(40)38-13-11-25(43(41,42)20-6-4-19(29)5-7-20)21-8-3-18(14-16(21)2-9-22(25)38)26(30,27(31,32)33)28(34,35)36/h3-8,14,17,22H,2,9-13,15H2,1H3/t17?,22-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50445879 (CHEMBL3105672) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(F)c2)-c2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C28H21F4NO4S2/c1-2-39(36,37)22-11-9-17(10-12-22)13-24(34)33-25-16-23(18-5-3-7-20(14-18)28(30,31)32)27(38-25)26(35)19-6-4-8-21(29)15-19/h3-12,14-16H,2,13H2,1H3,(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA				Bioorg Med Chem 22: 692-702 (2014) Article DOI: 10.1016/j.bmc.2013.12.021 BindingDB Entry DOI: 10.7270/Q2Z039M7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332510 (4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(meth...) Show SMILES CNc1cnc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C22H13ClF4N4O3/c1-28-11-8-16-19(29-9-11)18(12-6-5-10(21(33)34)7-15(12)24)30-31(16)20(32)17-13(22(25,26)27)3-2-4-14(17)23/h2-9,28H,1H3,(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382681 (US10273259, Example 390 | US10273259, Example 391 ...) Show SMILES CC1CC(CCS1(=O)=O)C(=O)N1CCC2(C1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H27ClF7NO5S2/c1-16-14-18(10-13-43(16,39)40)24(38)37-12-11-25(44(41,42)21-6-4-20(29)5-7-21)22-8-3-19(15-17(22)2-9-23(25)37)26(30,27(31,32)33)28(34,35)36/h3-8,15-16,18,23H,2,9-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382531 (US10273259, Example 240 | US10711020, Example 240) Show SMILES CN1CC(CC1=O)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,w:7.7| Show InChI InChI=1S/C27H24F8N2O4S/c1-36-14-16(13-22(36)38)23(39)37-11-10-24(42(40,41)19-6-4-18(28)5-7-19)20-8-3-17(12-15(20)2-9-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,12,16,21H,2,9-11,13-14H2,1H3/t16?,21-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM383125 ((1R,2S)-4-(9b-((3-fluorophenyl)sulfonyl)-7-(perflu...) Show SMILES C[C@H]1CC(CC[C@H]1C(O)=O)C(=O)N1CCC2(C1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccc(F)c1 |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(5-8-22(16)26(41)42)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18?,22+,24?,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM336581 (4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6- (c...) Show SMILES CN(C1CC1)C(=O)c1cnc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C26H17ClF4N4O4/c1-34(14-6-7-14)23(36)13-10-19-22(32-11-13)21(15-8-5-12(25(38)39)9-18(15)28)33-35(19)24(37)20-16(26(29,30)31)3-2-4-17(20)27/h2-5,8-11,14H,6-7H2,1H3,(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332470 (4-(1-(2-chloro- 6- (trifluoromethyl) benzoyl)-6-(5...) Show SMILES Cc1cnc(o1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C26H14ClF4N3O4/c1-12-11-32-23(38-12)13-5-8-16-20(10-13)34(24(35)21-17(26(29,30)31)3-2-4-18(21)27)33-22(16)15-7-6-14(25(36)37)9-19(15)28/h2-11H,1H3,(H,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382738 (US10273259, Example 447 | US10711020, Example 447) Show SMILES O[C@@H](C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F |r| Show InChI InChI=1S/C24H18F11NO4S/c25-14-3-5-15(6-4-14)41(39,40)20-9-10-36(19(38)18(37)22(27,28)29)17(20)8-1-12-11-13(2-7-16(12)20)21(26,23(30,31)32)24(33,34)35/h2-7,11,17-18,37H,1,8-10H2/t17-,18+,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382706 (US10273259, Example 415 | US10711020, Example 415) Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)C1CCOCC1 |r| Show InChI InChI=1S/C27H25F8NO4S/c28-19-3-5-20(6-4-19)41(38,39)24-11-12-36(23(37)16-9-13-40-14-10-16)22(24)8-1-17-15-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,15-16,22H,1,8-14H2/t22-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382530 (US10273259, Example 239 | US10711020, Example 239) Show SMILES CN1C(CCS1(=O)=O)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,w:8.8| Show InChI InChI=1S/C26H24F8N2O5S2/c1-35-20(10-13-42(35,38)39)22(37)36-12-11-23(43(40,41)18-6-4-17(27)5-7-18)19-8-3-16(14-15(19)2-9-21(23)36)24(28,25(29,30)31)26(32,33)34/h3-8,14,20-21H,2,9-13H2,1H3/t20?,21-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332436 (4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6- ((...) Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C29H22ClF4N3O5/c1-14-12-36(13-15(2)42-14)26(38)16-6-9-19-23(11-16)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)35-25(19)18-8-7-17(28(40)41)10-22(18)31/h3-11,14-15H,12-13H2,1-2H3,(H,40,41)/t14-,15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332484 (4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6-(1-...) Show SMILES Cn1ccnc1-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C26H15ClF4N4O3/c1-34-10-9-32-23(34)13-5-8-16-20(12-13)35(24(36)21-17(26(29,30)31)3-2-4-18(21)27)33-22(16)15-7-6-14(25(37)38)11-19(15)28/h2-12H,1H3,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382997 (US10273259, Example 708 | US10711020, Example 708) Show SMILES CN1CC2N(CCC2(c2ccc(cc12)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(=O)C1CCS(=O)(=O)CC1 Show InChI InChI=1S/C27H26F8N2O5S2/c1-36-15-22-24(44(41,42)19-5-3-18(28)4-6-19,10-11-37(22)23(38)16-8-12-43(39,40)13-9-16)20-7-2-17(14-21(20)36)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,8-13,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382805 (US10273259, Example 516 | US10711020, Example 516) Show SMILES Fc1ccc(cc1)S(=O)(=O)C12CCN(C1CNc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)C1CCS(=O)(=O)CC1 Show InChI InChI=1S/C26H24F8N2O5S2/c27-17-2-4-18(5-3-17)43(40,41)23-9-10-36(22(37)15-7-11-42(38,39)12-8-15)21(23)14-35-20-13-16(1-6-19(20)23)24(28,25(29,30)31)26(32,33)34/h1-6,13,15,21,35H,7-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382954 (US10273259, Example 665 | US10711020, Example 665) Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)NCC1CCS(=O)(=O)CC1 |r| Show InChI InChI=1S/C28H28F8N2O5S2/c29-20-3-5-21(6-4-20)45(42,43)25-11-12-38(24(39)37-16-17-9-13-44(40,41)14-10-17)23(25)8-1-18-15-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,15,17,23H,1,8-14,16H2,(H,37,39)/t23-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM382704 (US10273259, Example 413 | US10711020, Example 413) Show SMILES OCC1(CCNCC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H28F8N2O4S/c29-19-3-5-20(6-4-19)43(41,42)25-11-14-38(23(40)24(16-39)9-12-37-13-10-24)22(25)8-1-17-15-18(2-7-21(17)25)26(30,27(31,32)33)28(34,35)36/h2-7,15,22,37,39H,1,8-14,16H2/t22-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck					Assay Description The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat...				Bioorg Med Chem Lett 18: 3456-61 (2008) BindingDB Entry DOI: 10.7270/Q2MW2KG7
					More data for this Ligand-Target Pair

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