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Patent code US10584121

Compile Data Set for Download or QSAR
Found 10 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 (RORC)


(Homo sapiens (Human))
BDBM435139
PNG
(4-(1-(2-chloro-6-(1- (difluoromethyl)cyclo- propyl...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)c(F)ccc3C3(CC3)C(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H14ClF4N3O3/c25-18-14(26)6-5-13(24(7-8-24)23(28)29)17(18)21(33)32-16-2-1-9-30-20(16)19(31-32)12-4-3-11(22(34)35)10-15(12)27/h1-6,9-10,23H,7-8H2,(H,34,35)
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n/an/a 1.10n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435136
PNG
(4-(1-(2-chloro-6-(1- (fluoromethyl)cyclo- propyl)b...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CF)CC3)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H16ClF2N3O3/c25-16-4-1-3-15(24(12-26)8-9-24)19(16)22(31)30-18-5-2-10-28-21(18)20(29-30)14-7-6-13(23(32)33)11-17(14)27/h1-7,10-11H,8-9,12H2,(H,32,33)
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n/an/a 1.20n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435135
PNG
(4-(1-(2-chloro-6-(1- (difluoromethyl)cyclo- propyl...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H15ClF3N3O3/c25-15-4-1-3-14(24(8-9-24)23(27)28)18(15)21(32)31-17-5-2-10-29-20(17)19(30-31)13-7-6-12(22(33)34)11-16(13)26/h1-7,10-11,23H,8-9H2,(H,33,34)
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n/an/a 1.40n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435141
PNG
(4-(1-(2-chloro-6-(1- (trifluoromethyl)cyclo- propy...)
Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C25H16ClF3N2O3/c26-17-4-1-3-16(25(8-9-25)24(28)29)20(17)22(32)31-12-15(21-19(31)5-2-10-30-21)14-7-6-13(23(33)34)11-18(14)27/h1-7,10-12,24H,8-9H2,(H,33,34)
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n/an/a 1.40n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435137
PNG
(4-(1-(2-chloro-3- fluoro-6-(1- (trifluoromethyl)cy...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)c(F)ccc3C3(CC3)C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H13ClF5N3O3/c25-18-14(26)6-5-13(23(7-8-23)24(28,29)30)17(18)21(34)33-16-2-1-9-31-20(16)19(32-33)12-4-3-11(22(35)36)10-15(12)27/h1-6,9-10H,7-8H2,(H,35,36)
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n/an/a 1.5n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435132
PNG
(US10584121, Example 1A)
Show SMILES COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C25H16ClF4N3O3/c1-36-23(35)13-7-8-14(17(27)12-13)20-21-18(6-3-11-31-21)33(32-20)22(34)19-15(4-2-5-16(19)26)24(9-10-24)25(28,29)30/h2-8,11-12H,9-10H2,1H3
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n/an/a 1.60n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435138
PNG
(4-(1-(2- (difluoromethyl)-6-(1- (trifluoromethyl)c...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(cccc3C3(CC3)C(F)(F)F)C(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C25H15F6N3O3/c26-16-11-12(23(36)37)6-7-13(16)19-20-17(5-2-10-32-20)34(33-19)22(35)18-14(21(27)28)3-1-4-15(18)24(8-9-24)25(29,30)31/h1-7,10-11,21H,8-9H2,(H,36,37)
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n/an/a 2n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435140
PNG
(3-fluoro-4-(1-(3- fluoro-2-methyl-6-(1- (trifluoro...)
Show SMILES Cc1c(F)ccc(c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C25H16F5N3O3/c1-12-16(26)7-6-15(24(8-9-24)25(28,29)30)19(12)22(34)33-18-3-2-10-31-21(18)20(32-33)14-5-4-13(23(35)36)11-17(14)27/h2-7,10-11H,8-9H2,1H3,(H,35,36)
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n/an/a 2.40n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435133
PNG
(US10584121, Example 1B)
Show SMILES COC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C26H17ClF4N2O3/c1-36-24(35)14-7-8-15(19(28)12-14)16-13-33(20-6-3-11-32-22(16)20)23(34)21-17(4-2-5-18(21)27)25(9-10-25)26(29,30)31/h2-8,11-13H,9-10H2,1H3
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n/an/a 2.5n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM435134
PNG
(3-fluoro-4-(1-(2- methyl-6-(1- (trifluoromethyl)cy...)
Show SMILES Cc1cccc(c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C25H17F4N3O3/c1-13-4-2-5-16(24(9-10-24)25(27,28)29)19(13)22(33)32-18-6-3-11-30-21(18)20(31-32)15-8-7-14(23(34)35)12-17(15)26/h2-8,11-12H,9-10H2,1H3,(H,34,35)
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n/an/a 4.10n/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 US10584121 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4TCQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%