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Compile Data Set for Download or QSAR

Found 128 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1710   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332524
PNG
(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)
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n/an/a 1n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332433
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332523
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332431
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332522
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332520
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332432
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332430
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332437
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332517
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332482
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332518
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332411
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332511
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332434
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332519
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332516
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332534
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332521
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332477
PNG
(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)
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n/an/a 12n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332510
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM336581
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332470
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332484
PNG
(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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332436
PNG
(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+
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332520
PNG
(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
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)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332435
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(morp...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C27H19ClF3N3O5/c28-20-3-1-2-19(27(29,30)31)22(20)25(36)34-21-14-17(24(35)33-10-12-39-13-11-33)8-9-18(21)23(32-34)15-4-6-16(7-5-15)26(37)38/h1-9,14H,10-13H2,(H,37,38)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332426
PNG
(4-(1-(2-chloro- 6-vinyl- benzoyl)-1H- pyrazolo[4,3...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C=C)c3cccnc23)c(F)c1
Show InChI InChI=1S/C22H13ClFN3O3/c1-2-12-5-3-6-15(23)18(12)21(28)27-17-7-4-10-25-20(17)19(26-27)14-9-8-13(22(29)30)11-16(14)24/h2-11H,1H2,(H,29,30)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332483
PNG
(4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6-(5-...)
Show SMILES Cc1nnc(o1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C25H13ClF4N4O4/c1-11-31-32-22(38-11)12-5-8-15-19(10-12)34(23(35)20-16(25(28,29)30)3-2-4-17(20)26)33-21(15)14-7-6-13(24(36)37)9-18(14)27/h2-10H,1H3,(H,36,37)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332473
PNG
(4-(6-(3-aminoprop-1-ynyl)-1-(2-chloro-6-(trifluoro...)
Show SMILES NCC#Cc1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C25H14ClF4N3O3/c26-18-5-1-4-17(25(28,29)30)21(18)23(34)33-20-11-13(3-2-10-31)6-8-16(20)22(32-33)15-9-7-14(24(35)36)12-19(15)27/h1,4-9,11-12H,10,31H2,(H,35,36)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332476
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(5-(h...)
Show SMILES OCc1cnc(o1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C26H14ClF4N3O5/c27-18-3-1-2-17(26(29,30)31)21(18)24(36)34-20-9-12(23-32-10-14(11-35)39-23)4-7-16(20)22(33-34)15-6-5-13(25(37)38)8-19(15)28/h1-10,35H,11H2,(H,37,38)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM336547
PNG
(4-(6-(2-carboxyethylamino)-1-(2-chloro-6-(trifluor...)
Show SMILES OC(=O)CCNc1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C25H16ClF4N3O5/c26-17-3-1-2-16(25(28,29)30)21(17)23(36)33-19-11-13(31-9-8-20(34)35)5-7-15(19)22(32-33)14-6-4-12(24(37)38)10-18(14)27/h1-7,10-11,31H,8-9H2,(H,34,35)(H,37,38)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332443
PNG
(4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6-(ox...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4COC4)ccc23)c(F)c1
Show InChI InChI=1S/C25H16ClF4N3O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-9-13(31-14-10-37-11-14)5-7-16(20)22(32-33)15-6-4-12(24(35)36)8-19(15)27/h1-9,14,31H,10-11H2,(H,35,36)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332478
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(oxaz...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)-c2ncco2)c(F)c1
Show InChI InChI=1S/C25H12ClF4N3O4/c26-17-3-1-2-16(25(28,29)30)20(17)23(34)33-19-11-12(22-31-8-9-37-22)4-7-15(19)21(32-33)14-6-5-13(24(35)36)10-18(14)27/h1-11H,(H,35,36)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332456
PNG
(4-(6-(2-carboxyethylamino)-1-(2-chloro-6-(trifluor...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)N2CCC2=O)c(F)c1
Show InChI InChI=1S/C25H14ClF4N3O4/c26-17-3-1-2-16(25(28,29)30)21(17)23(35)33-19-11-13(32-9-8-20(32)34)5-7-15(19)22(31-33)14-6-4-12(24(36)37)10-18(14)27/h1-7,10-11H,8-9H2,(H,36,37)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332479
PNG
(4-(6-(5-bromooxazol-2-yl)-1-(2-chloro-6-(trifluoro...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)-c2ncc(Br)o2)c(F)c1
Show InChI InChI=1S/C25H11BrClF4N3O4/c26-19-10-32-22(38-19)11-4-7-14-18(9-11)34(23(35)20-15(25(29,30)31)2-1-3-16(20)27)33-21(14)13-6-5-12(24(36)37)8-17(13)28/h1-10H,(H,36,37)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332428
PNG
(4-(1-(6-chloro- 2,3-dihydro- benzo[b][1,4] dioxine...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc4OCCOc34)c3cccnc23)c(F)c1
Show InChI InChI=1S/C22H13ClFN3O5/c23-13-5-6-16-20(32-9-8-31-16)17(13)21(28)27-15-2-1-7-25-19(15)18(26-27)12-4-3-11(22(29)30)10-14(12)24/h1-7,10H,8-9H2,(H,29,30)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332514
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-2-methy...)
Show SMILES Cc1c(-c2ccc(cc2F)C(O)=O)c2ccccc2n1C(=O)c1c(Cl)cccc1C(F)(F)F
Show InChI InChI=1S/C24H14ClF4NO3/c1-12-20(14-10-9-13(23(32)33)11-18(14)26)15-5-2-3-8-19(15)30(12)22(31)21-16(24(27,28)29)6-4-7-17(21)25/h2-11H,1H3,(H,32,33)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332427
PNG
(4-(1-(2-chloro- 6-(prop-1-en- 2-yl)benzoyl)- 1H-py...)
Show SMILES CC(=C)c1cccc(Cl)c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12
Show InChI InChI=1S/C23H15ClFN3O3/c1-12(2)14-5-3-6-16(24)19(14)22(29)28-18-7-4-10-26-21(18)20(27-28)15-9-8-13(23(30)31)11-17(15)25/h3-11H,1H2,2H3,(H,30,31)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332492
PNG
(4-(6-[4- (aminomethyl) pyridin-2-yl]-1- {[2-chloro...)
Show SMILES NCc1ccnc(c1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H18ClF3N4O3/c29-21-3-1-2-20(28(30,31)32)24(21)26(37)36-23-13-18(22-12-15(14-33)10-11-34-22)8-9-19(23)25(35-36)16-4-6-17(7-5-16)27(38)39/h1-13H,14,33H2,(H,38,39)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332490
PNG
(4-[1-{[2-chloro- 6- (trifluoromethyl) phenyl]carbo...)
Show SMILES Cn1cnc(c1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H16ClF3N4O3/c1-33-12-20(31-13-33)16-9-10-17-21(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM336307
PNG
(4-(1-(2-chloro-6- cyclypropoxybenzoyl)-1H- indazol...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2OC2CC2)c2ccccc12
Show InChI InChI=1S/C24H17ClN2O4/c25-18-5-3-7-20(31-16-12-13-16)21(18)23(28)27-19-6-2-1-4-17(19)22(26-27)14-8-10-15(11-9-14)24(29)30/h1-11,16H,12-13H2,(H,29,30)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332429
PNG
(4-(1-(2- (dimethyl- amino)-6- methyl- benzoyl)-1H-...)
Show SMILES CN(C)c1cccc(C)c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12
Show InChI InChI=1S/C23H19FN4O3/c1-13-6-4-7-17(27(2)3)19(13)22(29)28-18-8-5-11-25-21(18)20(26-28)15-10-9-14(23(30)31)12-16(15)24/h4-12H,1-3H3,(H,30,31)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332451
PNG
(4-(6-acetamido- 1-(2-chloro-6- (trifluoromethyl) b...)
Show SMILES CC(=O)Nc1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C24H14ClF4N3O4/c1-11(33)30-13-6-8-15-19(10-13)32(22(34)20-16(24(27,28)29)3-2-4-17(20)25)31-21(15)14-7-5-12(23(35)36)9-18(14)26/h2-10H,1H3,(H,30,33)(H,35,36)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM336590
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(3-hy...)
Show SMILES OCC#Cc1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H14ClF3N2O4/c26-19-5-1-4-18(25(27,28)29)21(19)23(33)31-20-13-14(3-2-12-32)6-11-17(20)22(30-31)15-7-9-16(10-8-15)24(34)35/h1,4-11,13,32H,12H2,(H,34,35)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332410
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-formy...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(C=O)c12
Show InChI InChI=1S/C23H12ClF3N2O4/c24-16-5-2-4-15(23(25,26)27)19(16)21(31)29-17-6-1-3-14(11-30)18(17)20(28-29)12-7-9-13(10-8-12)22(32)33/h1-11H,(H,32,33)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332409
PNG
((E)-4-(1-(2-chloro-6-(prop-1-enyl)benzoyl)-1H-pyra...)
Show SMILES C\C=C\c1cccc(Cl)c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12
Show InChI InChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332507
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(2,5-...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C2NC(=O)NC2=O)c(F)c1
Show InChI InChI=1S/C25H13ClF4N4O5/c26-15-3-1-2-14(25(28,29)30)18(15)22(36)34-17-9-10(19-21(35)32-24(39)31-19)4-7-13(17)20(33-34)12-6-5-11(23(37)38)8-16(12)27/h1-9,19H,(H,37,38)(H2,31,32,35,39)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332419
PNG
(4-{1-[(2-bromo- 3-methyl- phenyl) carbonyl]-1H- in...)
Show SMILES Cc1cccc(C(=O)n2nc(-c3ccc(cc3F)C(O)=O)c3ccccc23)c1Br
Show InChI InChI=1S/C22H14BrFN2O3/c1-12-5-4-7-16(19(12)23)21(27)26-18-8-3-2-6-15(18)20(25-26)14-10-9-13(22(28)29)11-17(14)24/h2-11H,1H3,(H,28,29)
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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)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332468
PNG
(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)c2ncco2)c(F)c1
Show InChI InChI=1S/C25H11ClF4N4O5/c26-15-3-1-2-14(25(28,29)30)18(15)23(36)34-17-9-12(21(35)22-31-6-7-39-22)10-32-20(17)19(33-34)13-5-4-11(24(37)38)8-16(13)27/h1-10H,(H,37,38)
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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)

More data for this
Ligand-Target Pair
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