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Patent code US10344000

Compile Data Set for Download or QSAR
Found 39 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))
BDBM404642
PNG
(4-((R or S)-1-(2-chloro- 6-(1- (trifluoromethyl)cy...)
Show SMILES OCC1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1S/C26H26ClF3N2O4/c27-19-3-1-2-18(25(10-11-25)26(28,29)30)21(19)23(34)32-20-12-14(13-33)4-9-17(20)22(31-32)15-5-7-16(8-6-15)24(35)36/h1-3,5,14,16,33H,4,6-13H2,(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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404638
PNG
(US10344000, Example 6A | US10344000, Example 7A)
Show SMILES OC[C@H]1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C25H27ClN2O4/c26-20-3-1-2-18(15-5-6-15)22(20)24(30)28-21-12-14(13-29)4-11-19(21)23(27-28)16-7-9-17(10-8-16)25(31)32/h1-3,7,14-15,17,29H,4-6,8-13H2,(H,31,32)/t14-,17?/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404659
PNG
(US10344000, Example 18B)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2(CC2)C(F)(F)F)c2CCCCc12
Show InChI InChI=1S/C24H25ClF3N3O4/c25-16-6-3-5-15(23(9-10-23)24(26,27)28)19(16)21(33)31-17-7-2-1-4-13(17)20(29-31)30-11-8-14(22(34)35)18(32)12-30/h3,5-6,14,18,32H,1-2,4,7-12H2,(H,34,35)/t14-,18-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404651
PNG
(US10344000, Example 13A)
Show SMILES C[C@]1(CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CC(CO)CCc12)C(O)=O
Show InChI InChI=1S/C26H29ClN2O4/c1-26(25(32)33)11-9-17(10-12-26)23-19-8-5-15(14-30)13-21(19)29(28-23)24(31)22-18(16-6-7-16)3-2-4-20(22)27/h2-4,9,15-16,30H,5-8,10-14H2,1H3,(H,32,33)/t15?,26-/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404640
PNG
(4-((R or S)-1-(2-chloro- 6-cyclopropyl-3- fluorobe...)
Show SMILES OCC1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)c(F)ccc1C1CC1
Show InChI InChI=1S/C25H26ClFN2O4/c26-22-19(27)10-9-17(14-2-3-14)21(22)24(31)29-20-11-13(12-30)1-8-18(20)23(28-29)15-4-6-16(7-5-15)25(32)33/h4,9-10,13-14,16,30H,1-3,5-8,11-12H2,(H,32,33)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404636
PNG
(US10344000, Example 4A)
Show SMILES COC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2C[C@H](CCc12)C(O)=O
Show InChI InChI=1S/C26H27ClN2O5/c1-34-26(33)16-9-7-15(8-10-16)23-19-12-11-17(25(31)32)13-21(19)29(28-23)24(30)22-18(14-5-6-14)3-2-4-20(22)27/h2-4,7,14,16-17H,5-6,8-13H2,1H3,(H,31,32)/t16?,17-/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404641
PNG
(4-((R or S)-1-(2-chloro- 6-(oxetan-3- yl)benzoyl)-...)
Show SMILES OCC1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1COC1
Show InChI InChI=1S/C25H27ClN2O5/c26-20-3-1-2-18(17-12-33-13-17)22(20)24(30)28-21-10-14(11-29)4-9-19(21)23(27-28)15-5-7-16(8-6-15)25(31)32/h1-3,5,14,16-17,29H,4,6-13H2,(H,31,32)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404649
PNG
(US10344000, Example 11A)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CC(F)CCc12
Show InChI InChI=1S/C24H24ClFN2O3/c25-19-3-1-2-17(13-4-5-13)21(19)23(29)28-20-12-16(26)10-11-18(20)22(27-28)14-6-8-15(9-7-14)24(30)31/h1-3,6,13,15-16H,4-5,7-12H2,(H,30,31)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404656
PNG
(US10344000, Example 17A)
Show SMILES O[C@@H]1CN(CCC1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCCc12
Show InChI InChI=1S/C23H26ClN3O4/c24-17-6-3-5-14(13-8-9-13)20(17)22(29)27-18-7-2-1-4-15(18)21(25-27)26-11-10-16(23(30)31)19(28)12-26/h3,5-6,13,16,19,28H,1-2,4,7-12H2,(H,30,31)/t16?,19-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404622
PNG
(US10344000, Example 1A)
Show SMILES COC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCCc12
Show InChI InChI=1S/C25H27ClN2O3/c1-31-25(30)17-13-11-16(12-14-17)23-19-5-2-3-8-21(19)28(27-23)24(29)22-18(15-9-10-15)6-4-7-20(22)26/h4,6-7,11,15,17H,2-3,5,8-10,12-14H2,1H3
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404648
PNG
(US10344000, Example 10B)
Show SMILES OC1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C24H25ClN2O4/c25-19-3-1-2-17(13-4-5-13)21(19)23(29)27-20-12-16(28)10-11-18(20)22(26-27)14-6-8-15(9-7-14)24(30)31/h1-3,6,13,15-16,28H,4-5,7-12H2,(H,30,31)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404626
PNG
(4-(1-{[2-chloro-6-(1- methylcyclopropyl) phenyl]ca...)
Show SMILES CC1(CC1)c1cccc(Cl)c1C(=O)n1nc(c2CCCc12)C1=CCC(CC1)C(O)=O
Show InChI InChI=1S/C24H25ClN2O3/c1-24(12-13-24)17-5-3-6-18(25)20(17)22(28)27-19-7-2-4-16(19)21(26-27)14-8-10-15(11-9-14)23(29)30/h3,5-6,8,15H,2,4,7,9-13H2,1H3,(H,29,30)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404652
PNG
(US10344000, Example 13B)
Show SMILES CC1(CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CC(CO)CCc12)C(O)=O
Show InChI InChI=1S/C26H29ClN2O4/c1-26(25(32)33)11-9-17(10-12-26)23-19-8-5-15(14-30)13-21(19)29(28-23)24(31)22-18(16-6-7-16)3-2-4-20(22)27/h2-4,9,15-16,30H,5-8,10-14H2,1H3,(H,32,33)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404625
PNG
(4-(1-{[2-chloro-6-(1- methylcyclopropyl) phenyl]ca...)
Show SMILES CC1(CC1)c1cccc(Cl)c1C(=O)n1nc(c2CCOCc12)C1=CCC(CC1)C(O)=O
Show InChI InChI=1S/C24H25ClN2O4/c1-24(10-11-24)17-3-2-4-18(25)20(17)22(28)27-19-13-31-12-9-16(19)21(26-27)14-5-7-15(8-6-14)23(29)30/h2-5,15H,6-13H2,1H3,(H,29,30)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404628
PNG
(US10344000, Example 2A-A | US10344000, Example 2A-...)
Show SMILES CCOC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CCC2)c2COCCc12
Show InChI InChI=1S/C26H29ClN2O4/c1-2-33-26(31)18-11-9-17(10-12-18)24-20-13-14-32-15-22(20)29(28-24)25(30)23-19(16-5-3-6-16)7-4-8-21(23)27/h4,7-9,16,18H,2-3,5-6,10-15H2,1H3
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404654
PNG
(US10344000, Example 15A)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCOc12
Show InChI InChI=1S/C23H23ClN2O4/c24-17-4-1-3-16(13-6-7-13)19(17)22(27)26-18-5-2-12-30-21(18)20(25-26)14-8-10-15(11-9-14)23(28)29/h1,3-4,8,13,15H,2,5-7,9-12H2,(H,28,29)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404647
PNG
(US10344000, Example 10A)
Show SMILES O[C@H]1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C24H25ClN2O4/c25-19-3-1-2-17(13-4-5-13)21(19)23(29)27-20-12-16(28)10-11-18(20)22(26-27)14-6-8-15(9-7-14)24(30)31/h1-3,6,13,15-16,28H,4-5,7-12H2,(H,30,31)/t15?,16-/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404623
PNG
(4-{1-[(2-chloro-6- cyclopropylphenyl) carbonyl]-1,...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2COCCc12
Show InChI InChI=1S/C23H23ClN2O4/c24-18-3-1-2-16(13-4-5-13)20(18)22(27)26-19-12-30-11-10-17(19)21(25-26)14-6-8-15(9-7-14)23(28)29/h1-3,6,13,15H,4-5,7-12H2,(H,28,29)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404628
PNG
(US10344000, Example 2A-A | US10344000, Example 2A-...)
Show SMILES CCOC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CCC2)c2COCCc12
Show InChI InChI=1S/C26H29ClN2O4/c1-2-33-26(31)18-11-9-17(10-12-18)24-20-13-14-32-15-22(20)29(28-24)25(30)23-19(16-5-3-6-16)7-4-8-21(23)27/h4,7-9,16,18H,2-3,5-6,10-15H2,1H3
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404624
PNG
(4-{1-[(2-chloro-6- cyclopropylphenyl) carbonyl]-1,...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCc12
Show InChI InChI=1S/C23H23ClN2O3/c24-18-5-1-3-16(13-7-8-13)20(18)22(27)26-19-6-2-4-17(19)21(25-26)14-9-11-15(12-10-14)23(28)29/h1,3,5,9,13,15H,2,4,6-8,10-12H2,(H,28,29)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404655
PNG
(US10344000, Example 16A)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCCc12
Show InChI InChI=1S/C23H26ClN3O3/c24-18-6-3-5-16(14-8-9-14)20(18)22(28)27-19-7-2-1-4-17(19)21(25-27)26-12-10-15(11-13-26)23(29)30/h3,5-6,14-15H,1-2,4,7-13H2,(H,29,30)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404638
PNG
(US10344000, Example 6A | US10344000, Example 7A)
Show SMILES OC[C@H]1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C25H27ClN2O4/c26-20-3-1-2-18(15-5-6-15)22(20)24(30)28-21-12-14(13-29)4-11-19(21)23(27-28)16-7-9-17(10-8-16)25(31)32/h1-3,7,14-15,17,29H,4-6,8-13H2,(H,31,32)/t14-,17?/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404650
PNG
(US10344000, Example 12A)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CC2)C(F)(F)F)c2CCCNc12
Show InChI InChI=1S/C24H23ClF3N3O3/c25-16-4-1-3-15(23(10-11-23)24(26,27)28)18(16)21(32)31-17-5-2-12-29-20(17)19(30-31)13-6-8-14(9-7-13)22(33)34/h1,3-4,6,14,29H,2,5,7-12H2,(H,33,34)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404635
PNG
(US10344000, Example 3B)
Show SMILES CC1CCCc2c1c(nn2C(=O)c1c(Cl)cccc1C1CC1)C1=CCC(CC1)C(O)=O
Show InChI InChI=1S/C25H27ClN2O3/c1-14-4-2-7-20-21(14)23(16-10-12-17(13-11-16)25(30)31)27-28(20)24(29)22-18(15-8-9-15)5-3-6-19(22)26/h3,5-6,10,14-15,17H,2,4,7-9,11-13H2,1H3,(H,30,31)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404637
PNG
(US10344000, Example 5A)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CC3(CCOC3=O)CCc12
Show InChI InChI=1S/C27H27ClN2O5/c28-20-3-1-2-18(15-4-5-15)22(20)24(31)30-21-14-27(12-13-35-26(27)34)11-10-19(21)23(29-30)16-6-8-17(9-7-16)25(32)33/h1-3,6,15,17H,4-5,7-14H2,(H,32,33)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404644
PNG
(US10344000, Example 8B)
Show SMILES CC(O)C1CCc2c(C1)n(nc2C1=CCC(CC1)C(=O)OC(C)(C)C)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C30H37ClN2O4/c1-17(34)21-14-15-23-25(16-21)33(28(35)26-22(18-8-9-18)6-5-7-24(26)31)32-27(23)19-10-12-20(13-11-19)29(36)37-30(2,3)4/h5-7,10,17-18,20-21,34H,8-9,11-16H2,1-4H3
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Merck Sharp & Dohme Corp

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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404658
PNG
(US10344000, Example 18A)
Show SMILES O[C@@H]1CN(CCC1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2(CC2)C(F)(F)F)c2CCCCc12
Show InChI InChI=1S/C24H25ClF3N3O4/c25-16-6-3-5-15(23(9-10-23)24(26,27)28)19(16)21(33)31-17-7-2-1-4-13(17)20(29-31)30-11-8-14(22(34)35)18(32)12-30/h3,5-6,14,18,32H,1-2,4,7-12H2,(H,34,35)/t14?,18-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404632
PNG
((1R or S)-4-(1-{[2-chloro-6-(1- cyanocyclobutyl)ph...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CCC2)C#N)c2COCCc12
Show InChI InChI=1S/C25H24ClN3O4/c26-19-4-1-3-18(25(14-27)10-2-11-25)21(19)23(30)29-20-13-33-12-9-17(20)22(28-29)15-5-7-16(8-6-15)24(31)32/h1,3-5,16H,2,6-13H2,(H,31,32)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404657
PNG
(US10344000, Example 17B)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCCc12
Show InChI InChI=1S/C23H26ClN3O4/c24-17-6-3-5-14(13-8-9-13)20(17)22(29)27-18-7-2-1-4-15(18)21(25-27)26-11-10-16(23(30)31)19(28)12-26/h3,5-6,13,16,19,28H,1-2,4,7-12H2,(H,30,31)/t16-,19-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404630
PNG
((1R or S)-4-(1-{[2-chloro-6-(1- cyanocyclopropyl)p...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CC2)C#N)c2COCCc12
Show InChI InChI=1S/C24H22ClN3O4/c25-18-3-1-2-17(24(13-26)9-10-24)20(18)22(29)28-19-12-32-11-8-16(19)21(27-28)14-4-6-15(7-5-14)23(30)31/h1-4,15H,5-12H2,(H,30,31)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404630
PNG
((1R or S)-4-(1-{[2-chloro-6-(1- cyanocyclopropyl)p...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CC2)C#N)c2COCCc12
Show InChI InChI=1S/C24H22ClN3O4/c25-18-3-1-2-17(24(13-26)9-10-24)20(18)22(29)28-19-12-32-11-8-16(19)21(27-28)14-4-6-15(7-5-14)23(30)31/h1-4,15H,5-12H2,(H,30,31)
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Merck Sharp & Dohme Corp

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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404632
PNG
((1R or S)-4-(1-{[2-chloro-6-(1- cyanocyclobutyl)ph...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CCC2)C#N)c2COCCc12
Show InChI InChI=1S/C25H24ClN3O4/c26-19-4-1-3-18(25(14-27)10-2-11-25)21(19)23(30)29-20-13-33-12-9-17(20)22(28-29)15-5-7-16(8-6-15)24(31)32/h1,3-5,16H,2,6-13H2,(H,31,32)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404627
PNG
(4-(1-{[2-chloro-6-(1- cyanocyclobutyl) phenyl]carb...)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C2(CCC2)C#N)c2CCCc12
Show InChI InChI=1S/C25H24ClN3O3/c26-19-6-2-5-18(25(14-27)12-3-13-25)21(19)23(30)29-20-7-1-4-17(20)22(28-29)15-8-10-16(11-9-15)24(31)32/h2,5-6,8,16H,1,3-4,7,9-13H2,(H,31,32)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404653
PNG
(US10344000, Example 14A)
Show SMILES NC[C@H]1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C25H28ClN3O3/c26-20-3-1-2-18(15-5-6-15)22(20)24(30)29-21-12-14(13-27)4-11-19(21)23(28-29)16-7-9-17(10-8-16)25(31)32/h1-3,7,14-15,17H,4-6,8-13,27H2,(H,31,32)/t14-,17?/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404660
PNG
(US10344000, Example 19A)
Show SMILES CCOC(=O)[C@H]1CCN(C[C@H]1O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2CCCCc12
Show InChI InChI=1S/C25H30ClN3O4/c1-2-33-25(32)18-12-13-28(14-21(18)30)23-17-6-3-4-9-20(17)29(27-23)24(31)22-16(15-10-11-15)7-5-8-19(22)26/h5,7-8,15,18,21,30H,2-4,6,9-14H2,1H3/t18-,21+/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404643
PNG
(US10344000, Example 8A)
Show SMILES C[C@H](O)[C@@H]1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C26H29ClN2O4/c1-14(30)18-11-12-20-22(13-18)29(28-24(20)16-7-9-17(10-8-16)26(32)33)25(31)23-19(15-5-6-15)3-2-4-21(23)27/h2-4,7,14-15,17-18,30H,5-6,8-13H2,1H3,(H,32,33)/t14-,17?,18+/m0/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404634
PNG
(US10344000, Example 3A)
Show SMILES CC1CCCc2c1c(nn2C(=O)c1c(Cl)cccc1C1CC1)[C@@]1(CCC=CC1)C(O)=O
Show InChI InChI=1S/C25H27ClN2O3/c1-15-7-5-10-19-20(15)22(25(24(30)31)13-3-2-4-14-25)27-28(19)23(29)21-17(16-11-12-16)8-6-9-18(21)26/h2-3,6,8-9,15-16H,4-5,7,10-14H2,1H3,(H,30,31)/t15?,25-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404646
PNG
(US10344000, Example 9B)
Show SMILES CC1(CO)CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C26H29ClN2O4/c1-26(14-30)12-11-19-21(13-26)29(28-23(19)16-7-9-17(10-8-16)25(32)33)24(31)22-18(15-5-6-15)3-2-4-20(22)27/h2-4,7,15,17,30H,5-6,8-14H2,1H3,(H,32,33)
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM404645
PNG
(US10344000, Example 9A)
Show SMILES C[C@@]1(CO)CCc2c(C1)n(nc2C1=CCC(CC1)C([O-])=O)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1S/C26H29ClN2O4/c1-26(14-30)12-11-19-21(13-26)29(28-23(19)16-7-9-17(10-8-16)25(32)33)24(31)22-18(15-5-6-15)3-2-4-20(22)27/h2-4,7,15,17,30H,5-6,8-14H2,1H3,(H,32,33)/p-1/t17?,26-/m1/s1
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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 US10344000 (2019)


BindingDB Entry DOI: 10.7270/Q2GM89NF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%