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Patent code US9663522

Compile Data Set for Download or QSAR
Found 43 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))
BDBM329723
PNG
((3R,4S)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES O[C@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329725
PNG
((3R,4S)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)
Show SMILES O[C@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329729
PNG
((3R,4S)-1-(1-(2-chloro-6-cyclopropyl benzoyl)-4-fl...)
Show SMILES C[C@@]1(CCN(C[C@@H]1O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329716
PNG
(1-(1-(2-chloro-6- cyclobutylbenzoyl)- 4-fluoro-1H-...)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C2CCC2)c2cccc(F)c12
Show InChI InChI=1S/C24H23ClFN3O3/c25-17-7-2-6-16(14-4-1-5-14)20(17)23(30)29-19-9-3-8-18(26)21(19)22(27-29)28-12-10-15(11-13-28)24(31)32/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329715
PNG
(1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoro-1H-i...)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)28-18-6-2-5-17(25)20(18)21(26-28)27-11-9-14(10-12-27)23(30)31/h1-6,13-14H,7-12H2,(H,30,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329696
PNG
(Preparation of 1-(1-(2-chloro-6-(trifluoromethyl)b...)
Show SMILES OC(=O)C1CCN(C1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C20H14ClF4N3O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(29)28-14-6-2-5-13(22)16(14)17(26-28)27-8-7-10(9-27)19(30)31/h1-6,10H,7-9H2,(H,30,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329697
PNG
((3S, 4S)-1-(1-(2-chloro- 6- (trifluoromethyl)benzo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329714
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-meth...)
Show SMILES Cc1cccc2n(nc(N3CCC(CC3)C(O)=O)c12)C(=O)c1c(Cl)cccc1C(F)(F)F
Show InChI InChI=1S/C22H19ClF3N3O3/c1-12-4-2-7-16-17(12)19(28-10-8-13(9-11-28)21(31)32)27-29(16)20(30)18-14(22(24,25)26)5-3-6-15(18)23/h2-7,13H,8-11H2,1H3,(H,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329702
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329697
PNG
((3S, 4S)-1-(1-(2-chloro- 6- (trifluoromethyl)benzo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329733
PNG
(1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(3-me...)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C26H24ClF3N4O5/c1-39-16-12-33(13-16)23(35)15-5-6-17-20(11-15)34(31-22(17)32-9-7-14(8-10-32)25(37)38)24(36)21-18(26(28,29)30)3-2-4-19(21)27/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,37,38)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329724
PNG
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329732
PNG
(1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluor...)
Show SMILES CC1CC(CCN1c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C22H18ClF4N3O3/c1-11-10-12(21(32)33)8-9-29(11)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329735
PNG
((S)-1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6...)
Show SMILES CO[C@H]1CCN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C27H26ClF3N4O5/c1-40-17-9-12-34(14-17)24(36)16-5-6-18-21(13-16)35(32-23(18)33-10-7-15(8-11-33)26(38)39)25(37)22-19(27(29,30)31)3-2-4-20(22)28/h2-6,13,15,17H,7-12,14H2,1H3,(H,38,39)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329727
PNG
((3R,4R and 3S,4S)-1-(1-(2-chloro-6-(trifluoromethy...)
Show SMILES O[C@@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329726
PNG
((3S,4R)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329730
PNG
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES C[C@]1(CCN(C[C@H]1O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329731
PNG
(1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluor...)
Show SMILES OC(=O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C(=O)C1
Show InChI InChI=1S/C21H14ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)9-15(28)30/h1-6,10H,7-9H2,(H,32,33)
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329736
PNG
((R)-1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6...)
Show SMILES CO[C@@H]1CCN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C27H26ClF3N4O5/c1-40-17-9-12-34(14-17)24(36)16-5-6-18-21(13-16)35(32-23(18)33-10-7-15(8-11-33)26(38)39)25(37)22-19(27(29,30)31)3-2-4-20(22)28/h2-6,13,15,17H,7-12,14H2,1H3,(H,38,39)/t17-/m1/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329734
PNG
((S)-1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6...)
Show SMILES C[C@H]1CCCN1C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C27H26ClF3N4O4/c1-15-4-3-11-34(15)24(36)17-7-8-18-21(14-17)35(32-23(18)33-12-9-16(10-13-33)26(38)39)25(37)22-19(27(29,30)31)5-2-6-20(22)28/h2,5-8,14-16H,3-4,9-13H2,1H3,(H,38,39)/t15-/m0/s1
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n/an/a 139n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329703
PNG
(2-(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-f...)
Show SMILES OC(=O)CC1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)18(14)21(33)30-16-6-2-5-15(24)19(16)20(28-30)29-9-7-12(8-10-29)11-17(31)32/h1-6,12H,7-11H2,(H,31,32)
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n/an/a 164n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329728
PNG
((3R,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES C[C@]1(CCN(C[C@@H]1O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
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n/an/a 197n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329711
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (di...)
Show SMILES CN(C)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C24H22ClF3N4O4/c1-30(2)21(33)14-6-7-15-18(12-14)32(29-20(15)31-10-8-13(9-11-31)23(35)36)22(34)19-16(24(26,27)28)4-3-5-17(19)25/h3-7,12-13H,8-11H2,1-2H3,(H,35,36)
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n/an/a 261n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329698
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)ben- zoyl)-4-fl...)
Show SMILES CC1(CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C22H18ClF4N3O3/c1-21(20(32)33)8-10-29(11-9-21)18-17-14(24)6-3-7-15(17)30(28-18)19(31)16-12(22(25,26)27)4-2-5-13(16)23/h2-7H,8-11H2,1H3,(H,32,33)
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n/an/a 269n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329705
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-1H- py...)
Show SMILES OC(=O)C1=CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C20H14ClF3N4O3/c21-13-4-1-3-12(20(22,23)24)15(13)18(29)28-14-5-2-8-25-16(14)17(26-28)27-9-6-11(7-10-27)19(30)31/h1-6,8H,7,9-10H2,(H,30,31)
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n/an/a 306n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329712
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (hy...)
Show SMILES OCc1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C22H19ClF3N3O4/c23-16-3-1-2-15(22(24,25)26)18(16)20(31)29-17-10-12(11-30)4-5-14(17)19(27-29)28-8-6-13(7-9-28)21(32)33/h1-5,10,13,30H,6-9,11H2,(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329722
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)
Show SMILES OC(=O)C1(O)CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)15(12)18(30)29-14-6-2-5-13(23)16(14)17(27-29)28-9-7-20(33,8-10-28)19(31)32/h1-6,33H,7-10H2,(H,31,32)
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n/an/a 411n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329706
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-1H- py...)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C20H16ClF3N4O3/c21-13-4-1-3-12(20(22,23)24)15(13)18(29)28-14-5-2-8-25-16(14)17(26-28)27-9-6-11(7-10-27)19(30)31/h1-5,8,11H,6-7,9-10H2,(H,30,31)
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n/an/a 461n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329717
PNG
((3S,4R)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)...)
Show SMILES C[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12-/m1/s1
PDB

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n/an/a 611n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329694
PNG
((3S,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C21H18ClF3N4O3/c1-11-10-28(9-7-12(11)20(31)32)18-17-15(6-3-8-26-17)29(27-18)19(30)16-13(21(23,24)25)4-2-5-14(16)22/h2-6,8,11-12H,7,9-10H2,1H3,(H,31,32)/t11-,12+/m1/s1
PDB

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n/an/a 791n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329695
PNG
((3R,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)...)
Show SMILES C[C@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C21H18ClF3N4O3/c1-11-10-28(9-7-12(11)20(31)32)18-17-15(6-3-8-26-17)29(27-18)19(30)16-13(21(23,24)25)4-2-5-14(16)22/h2-6,8,11-12H,7,9-10H2,1H3,(H,31,32)/t11-,12-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329707
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-1H- py...)
Show SMILES OC(=O)C1(F)CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C20H15ClF4N4O3/c21-12-4-1-3-11(20(23,24)25)14(12)17(30)29-13-5-2-8-26-15(13)16(27-29)28-9-6-19(22,7-10-28)18(31)32/h1-5,8H,6-7,9-10H2,(H,31,32)
PDB

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n/an/a 1.26E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329721
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)
Show SMILES CCC1CC(CCN1c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12)C(O)=O
Show InChI InChI=1S/C23H20ClF4N3O3/c1-2-13-11-12(22(33)34)9-10-30(13)20-19-16(25)7-4-8-17(19)31(29-20)21(32)18-14(23(26,27)28)5-3-6-15(18)24/h3-8,12-13H,2,9-11H2,1H3,(H,33,34)
PDB

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n/an/a 1.42E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329708
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-1H- py...)
Show SMILES OC(=O)C1CCN(CC1F)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C20H15ClF4N4O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(30)29-14-5-2-7-26-16(14)17(27-29)28-8-6-10(19(31)32)13(22)9-28/h1-5,7,10,13H,6,8-9H2,(H,31,32)
PDB

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n/an/a 1.67E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329719
PNG
(8-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluor...)
Show SMILES OC(=O)C1CC2CCC(C1)N2c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C23H18ClF4N3O3/c24-15-4-1-3-14(23(26,27)28)18(15)21(32)31-17-6-2-5-16(25)19(17)20(29-31)30-12-7-8-13(30)10-11(9-12)22(33)34/h1-6,11-13H,7-10H2,(H,33,34)
PDB

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n/an/a 1.71E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329699
PNG
((2-chloro-6- (trifluoromethyl)phenyl)(4-fluoro-3-(...)
Show SMILES OC1(CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12)C(F)(F)F
Show InChI InChI=1S/C21H15ClF7N3O2/c22-12-4-1-3-11(20(24,25)26)15(12)18(33)32-14-6-2-5-13(23)16(14)17(30-32)31-9-7-19(34,8-10-31)21(27,28)29/h1-6,34H,7-10H2
PDB

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n/an/a 2.47E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329700
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)
Show SMILES OC(=O)C1(CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12)c1ccccc1
Show InChI InChI=1S/C27H20ClF4N3O3/c28-18-9-4-8-17(27(30,31)32)21(18)24(36)35-20-11-5-10-19(29)22(20)23(33-35)34-14-12-26(13-15-34,25(37)38)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,37,38)
PDB

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n/an/a 3.84E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329709
PNG
((2-chloro-6- (trifluoromethyl)phenyl)(3-(4-hydroxy...)
Show SMILES OC1(CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12)C(F)(F)F
Show InChI InChI=1S/C20H15ClF6N4O2/c21-12-4-1-3-11(19(22,23)24)14(12)17(32)31-13-5-2-8-28-15(13)16(29-31)30-9-6-18(33,7-10-30)20(25,26)27/h1-5,8,33H,6-7,9-10H2
PDB

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n/an/a 5.57E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329701
PNG
(Cis-4-(1-(2-chloro- 6- (trifluoromethyl)benzoyl)-4...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(31)30-16-6-2-5-15(24)18(16)19(29-30)28-12-9-7-11(8-10-12)21(32)33/h1-6,11-12H,7-10H2,(H,28,29)(H,32,33)/t11-,12+
PDB

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n/an/a 6.17E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329720
PNG
((1R,5S)-9-(1-(2-chloro-6- (trifluoromethyl)benzyl)...)
Show SMILES OC(=O)C1C[C@@H]2CCC[C@H](C1)N2c1nn(Cc2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C24H22ClF4N3O2/c25-18-7-2-6-17(24(27,28)29)16(18)12-31-20-9-3-8-19(26)21(20)22(30-31)32-14-4-1-5-15(32)11-13(10-14)23(33)34/h2-3,6-9,13-15H,1,4-5,10-12H2,(H,33,34)/t13?,14-,15+
PDB

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UniChem
US Patent
n/an/a 6.59E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329696
PNG
(Preparation of 1-(1-(2-chloro-6-(trifluoromethyl)b...)
Show SMILES OC(=O)C1CCN(C1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C20H14ClF4N3O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(29)28-14-6-2-5-13(22)16(14)17(26-28)27-8-7-10(9-27)19(30)31/h1-6,10H,7-9H2,(H,30,31)
PDB

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US Patent
n/an/a 6.70E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329710
PNG
(2-(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-1H-...)
Show SMILES OC(=O)CC1CN(C1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12
Show InChI InChI=1S/C19H14ClF3N4O3/c20-12-4-1-3-11(19(21,22)23)15(12)18(30)27-13-5-2-6-24-16(13)17(25-27)26-8-10(9-26)7-14(28)29/h1-6,10H,7-9H2,(H,28,29)
PDB

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US Patent
n/an/a 7.44E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

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


(Homo sapiens (Human))
BDBM329703
PNG
(2-(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-f...)
Show SMILES OC(=O)CC1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)18(14)21(33)30-16-6-2-5-15(24)19(16)20(28-30)29-9-7-12(8-10-29)11-17(31)32/h1-6,12H,7-11H2,(H,31,32)
PDB

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US Patent
n/an/a 7.76E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US9663522 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%