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Compile Data Set for Download or QSAR

Found 1787 hits of kd for UniProtKB: P51449   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50543677
PNG
(CHEMBL4635823)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2C(=O)N2CCCC[C@@H]2C)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F6N5O6S2/c1-12-7-5-6-10-38(12)24(39)19-20(45-23(34-19)22-36-35-16(44-22)11-26(3,4)25(40)41)14-8-9-15(18(28)17(14)21(29)30)46(42,43)37-13(2)27(31,32)33/h8-9,12-13,21,37H,5-7,10-11H2,1-4H3,(H,40,41)/t12-,13-/m0/s1
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n/an/an/a 0.00300n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310685
PNG
((S)-5-(2,3-Dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hy...)
Show SMILES C[C@H]1CCCCN1C(=O)c1nc(sc1-c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)c1noc(=O)[nH]1 |r|
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n/an/an/a 0.00900n/an/an/an/an/a



Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285803
PNG
(US10080744, Example 12/2)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CC(F)(F)C[C@@H]2C)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C26H28Cl2F5N5O5S2/c1-5-17(26(31,32)33)37-45(40,41)16-7-6-14(19(27)20(16)28)21-15(10-38-11-25(29,30)8-13(38)2)34-23(44-21)22-35-18(43-36-22)9-24(3,4)42-12-39/h6-7,12-13,17,37H,5,8-11H2,1-4H3/t13-,17-/m0/s1
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n/an/an/a 0.0190n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339236
PNG
(US10201546, Example 117c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)C(F)(F)F)[C@](O)(c1cnnn1C)c1cc(C)nc(C)c1 |r|
Show InChI InChI=1S/C28H30ClF3N6O2/c1-16-11-20(12-17(2)34-16)27(39,24-14-33-36-37(24)3)19-5-6-23-21(13-19)25(29)22(26(35-23)40-4)15-38-9-7-18(8-10-38)28(30,31)32/h5-6,11-14,18,39H,7-10,15H2,1-4H3/t27-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...

US Patent US10201546 (2019)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50510354
PNG
(CHEMBL4441287)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)C(F)(F)F)C(O)(c1cnnn1C)c1cc(C)nc(C)c1
Show InChI InChI=1S/C28H30ClF3N6O2/c1-16-11-20(12-17(2)34-16)27(39,24-14-33-36-37(24)3)19-5-6-23-21(13-19)25(29)22(26(35-23)40-4)15-38-9-7-18(8-10-38)28(30,31)32/h5-6,11-14,18,39H,7-10,15H2,1-4H3
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n/an/an/a 0.0200n/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed...

Bioorg Med Chem Lett 29: 1463-1470 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.021
BindingDB Entry DOI: 10.7270/Q2862KRT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285753
PNG
(US10080744, Example 3/20)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)OC=O)o2)c2ccccc12)C(F)(F)F |r|
Show InChI InChI=1S/C30H33F3N4O5S2/c1-18(30(31,32)33)37-44(39,40)24-14-13-22(20-11-7-8-12-21(20)24)26-23(15-19-9-5-4-6-10-19)34-28(43-26)27-36-35-25(42-27)16-29(2,3)41-17-38/h7-8,11-14,17-19,37H,4-6,9-10,15-16H2,1-3H3/t18-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285774
PNG
(US10080744, Example 3/41)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(F)c1C(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(20(28)19(16)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285800
PNG
(US10080744, Example 11/11)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2noc(CC(C)(C)C(O)=O)n2)c(C(F)F)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C25H26ClF5N4O5S2/c1-11(25(29,30)31)35-42(38,39)15-8-7-13(17(18(15)26)20(27)28)19-14(9-12-5-4-6-12)32-22(41-19)21-33-16(40-34-21)10-24(2,3)23(36)37/h7-8,11-12,20,35H,4-6,9-10H2,1-3H3,(H,36,37)/t11-/m0/s1
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n/an/an/a 0.0240n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058935
PNG
(CHEMBL3358455 | US9290476, 79C)
Show SMILES COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)C(F)(F)F)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
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n/an/an/a 0.0240n/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285759
PNG
(US10080744, Example 3/26)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F6N4O5S2/c1-4-18(28(32,33)34)38-45(41,42)17-11-10-15(20(21(17)29)23(30)31)22-16(12-14-8-6-5-7-9-14)35-25(44-22)24-37-36-19(43-24)13-27(2,3)26(39)40/h10-11,14,18,23,38H,4-9,12-13H2,1-3H3,(H,39,40)/t18-/m0/s1
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n/an/an/a 0.0250n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285773
PNG
(US10080744, Example 3/40)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C26H28ClF5N4O5S2/c1-12(26(30,31)32)36-43(39,40)16-9-8-14(18(19(16)27)21(28)29)20-15(10-13-6-4-5-7-13)33-23(42-20)22-35-34-17(41-22)11-25(2,3)24(37)38/h8-9,12-13,21,36H,4-7,10-11H2,1-3H3,(H,37,38)/t12-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285759
PNG
(US10080744, Example 3/26)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F6N4O5S2/c1-4-18(28(32,33)34)38-45(41,42)17-11-10-15(20(21(17)29)23(30)31)22-16(12-14-8-6-5-7-9-14)35-25(44-22)24-37-36-19(43-24)13-27(2,3)26(39)40/h10-11,14,18,23,38H,4-9,12-13H2,1-3H3,(H,39,40)/t18-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285757
PNG
(US10080744, Example 3/24)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-13(27(31,32)33)37-44(40,41)17-10-9-15(19(20(17)28)22(29)30)21-16(11-14-7-5-4-6-8-14)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13-14,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t13-/m0/s1
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n/an/an/a 0.0360n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
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n/an/an/a 0.0380n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM490870
PNG
(4-Chloro-5-(2-(difluoromethoxy)-4-(3,3,3-trifluoro...)
Show SMILES CCn1nc(C(=O)NC[C@H]2CC[C@@H](CC2)S(=O)(=O)NCO)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F |r,wU:9.8,wD:12.15,(-.78,-4.02,;-1.41,-2.62,;-.51,-1.37,;-.98,.1,;.26,1,;.26,2.54,;1.6,3.31,;-1.07,3.31,;-1.07,4.85,;-2.4,5.62,;-3.74,4.85,;-5.07,5.62,;-5.07,7.16,;-3.74,7.93,;-2.4,7.16,;-6.4,7.93,;-6.72,6.42,;-7.55,8.96,;-6.08,9.44,;-7.23,10.47,;-8.69,9.99,;1.51,.1,;2.98,.57,;1.03,-1.37,;1.94,-2.62,;1.31,-4.02,;2.22,-5.27,;3.75,-5.11,;4.66,-6.35,;6.19,-6.19,;6.35,-7.72,;6.03,-4.66,;7.72,-6.03,;9.25,-5.87,;7.88,-7.56,;7.56,-4.5,;4.38,-3.7,;3.47,-2.45,;4.1,-1.05,;5.63,-.89,;6.26,.52,;6.53,-2.13,)|
Show InChI InChI=1S/C26H34ClF5N4O5S/c1-4-36-22(18-10-7-16(11-19(18)41-24(28)29)12-25(2,3)26(30,31)32)20(27)21(35-36)23(38)33-13-15-5-8-17(9-6-15)42(39,40)34-14-37/h7,10-11,15,17,24,34,37H,4-6,8-9,12-14H2,1-3H3,(H,33,38)/t15-,17-
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n/an/an/a 0.0390n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluorŪ experiments were carried out using instruments owned by Janssen Research and Development, L.L.C. through its acquisition of 3-Dimensiona...

US Patent US10975037 (2021)


BindingDB Entry DOI: 10.7270/Q2445QMW
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
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n/an/an/a 0.0400n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285779
PNG
(US10080744, Example 4/2)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(F)(F)C2)-c2nnc(CC(C)(C)C(O)=O)o2)c2ccccc12)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F5N4O5S2/c1-4-21(29(32,33)34)38-45(41,42)20-10-9-18(16-7-5-6-8-17(16)20)23-19(11-15-12-28(30,31)13-15)35-25(44-23)24-37-36-22(43-24)14-27(2,3)26(39)40/h5-10,15,21,38H,4,11-14H2,1-3H3,(H,39,40)/t21-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285765
PNG
(US10080744, Example 3/32)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2Cc2ccc(F)cc2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C28H25F7N4O5S2/c1-4-18(28(33,34)35)39-46(42,43)17-10-9-15(20(21(17)30)23(31)32)22-16(11-13-5-7-14(29)8-6-13)36-25(45-22)24-38-37-19(44-24)12-27(2,3)26(40)41/h5-10,18,23,39H,4,11-12H2,1-3H3,(H,40,41)/t18-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285756
PNG
(US10080744, Example 3/23)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c2ccncc12)C(F)(F)F |r|
Show InChI InChI=1S/C30H34F3N5O5S2/c1-4-23(30(31,32)33)38-45(41,42)22-11-10-19(18-12-13-34-16-20(18)22)25-21(14-17-8-6-5-7-9-17)35-27(44-25)26-37-36-24(43-26)15-29(2,3)28(39)40/h10-13,16-17,23,38H,4-9,14-15H2,1-3H3,(H,39,40)/t23-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50542493
PNG
(CHEMBL4635066)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2C(=O)N2CCC(F)CC2)C(=O)NC2CC22CCOCC2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C27H30Cl2F4N4O5S2/c1-2-17(27(31,32)33)36-44(40,41)16-4-3-15(19(28)20(16)29)22-21(25(39)37-9-5-14(30)6-10-37)35-24(43-22)23(38)34-18-13-26(18)7-11-42-12-8-26/h3-4,14,17-18,36H,2,5-13H2,1H3,(H,34,38)/t17-,18?/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to human RORgamma LBD by thermofluor thermal shift assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127205
BindingDB Entry DOI: 10.7270/Q2RF5ZK1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50543664
PNG
(CHEMBL4647899)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(O)=O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C23H27Cl2F3N2O4S2/c1-4-16(23(26,27)28)30-36(33,34)15-9-8-13(18(24)19(15)25)20-14(10-12-6-5-7-12)29-17(35-20)11-22(2,3)21(31)32/h8-9,12,16,30H,4-7,10-11H2,1-3H3,(H,31,32)/t16-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285802
PNG
(US10080744, Example 12/1)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CCCC(F)(F)C2)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C26H28Cl2F5N5O5S2/c1-4-17(26(31,32)33)37-45(40,41)16-7-6-14(19(27)20(16)28)21-15(11-38-9-5-8-25(29,30)12-38)34-23(44-21)22-35-18(43-36-22)10-24(2,3)42-13-39/h6-7,13,17,37H,4-5,8-12H2,1-3H3/t17-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285736
PNG
(US10080744, Example 3/4)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C25H27Cl2F3N4O5S2/c1-4-16(25(28,29)30)34-41(37,38)15-9-8-13(18(26)19(15)27)20-14(10-12-6-5-7-12)31-22(40-20)21-33-32-17(39-21)11-24(2,3)23(35)36/h8-9,12,16,34H,4-7,10-11H2,1-3H3,(H,35,36)/t16-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50044179
PNG
(CHEMBL3314002 | US10301272, Example 7/4)
Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(Cl)c1C |r,wU:30.34,wD:28.29,(19.83,-3.9,;18.5,-4.68,;18.5,-6.22,;19.84,-6.98,;19.83,-5.44,;17.17,-6.99,;15.83,-6.22,;15.06,-4.88,;16.6,-4.88,;14.51,-7,;14.51,-8.55,;13.17,-9.32,;11.84,-8.55,;10.51,-9.32,;10.34,-10.85,;8.84,-11.17,;8.07,-9.83,;9.1,-8.69,;8.78,-7.18,;7.32,-6.7,;7,-5.19,;5.54,-4.71,;4.39,-5.73,;4.71,-7.24,;6.17,-7.73,;8.21,-12.57,;9.11,-13.82,;6.68,-12.73,;6.05,-14.14,;4.62,-14.69,;5.17,-16.13,;6.61,-15.58,;4.54,-17.54,;3.01,-17.7,;5.45,-18.79,;11.84,-7.01,;10.51,-6.24,;13.17,-6.24,;13.17,-4.7,)|
Show InChI InChI=1S/C28H38ClN3O5S2/c1-5-28(3,4)32-39(36,37)22-12-11-20(23(29)16(22)2)24-21(13-17-9-7-6-8-10-17)31-26(38-24)25(33)30-19-14-18(15-19)27(34)35/h11-12,17-19,32H,5-10,13-15H2,1-4H3,(H,30,33)(H,34,35)/t18-,19-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285758
PNG
(US10080744, Example 3/25 | US10080744, Example 4/1)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F6N4O5S2/c1-4-16(26(30,31)32)36-43(39,40)15-9-8-13(18(19(15)27)21(28)29)20-14(10-12-6-5-7-12)33-23(42-20)22-35-34-17(41-22)11-25(2,3)24(37)38/h8-9,12,16,21,36H,4-7,10-11H2,1-3H3,(H,37,38)/t16-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50542518
PNG
(CHEMBL4643698)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2C(=O)N2CC[C@@H](F)C[C@@H]2C)C(=O)NCC(C)(C)O)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C24H28Cl2F4N4O5S2/c1-11-9-13(27)7-8-34(11)22(36)18-19(40-21(32-18)20(35)31-10-23(3,4)37)14-5-6-15(17(26)16(14)25)41(38,39)33-12(2)24(28,29)30/h5-6,11-13,33,37H,7-10H2,1-4H3,(H,31,35)/t11-,12-,13+/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to human RORgamma LBD by thermofluor thermal shift assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127205
BindingDB Entry DOI: 10.7270/Q2RF5ZK1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310674
PNG
((S)-5-(2-(Difluoromethyl)-4-(1,1,1,3,3,3-hexafluor...)
Show SMILES C[C@H]1CCCCN1C(=O)c1nc(sc1-c1ccc(cc1C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O |r|
Show InChI InChI=1S/C25H27F8N3O4S/c1-12-6-4-5-9-36(12)21(38)16-17(41-20(35-16)19(37)34-11-22(2,3)39)14-8-7-13(10-15(14)18(26)27)23(40,24(28,29)30)25(31,32)33/h7-8,10,12,18,39-40H,4-6,9,11H2,1-3H3,(H,34,37)/t12-/m0/s1
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Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339377
PNG
(US10201546, Example 220)
Show SMILES COc1nc2c(C)cc(cc2c(Cl)c1OCC(F)(F)F)C(O)(c1cnc(C)n1C)c1c(C)nn(C)c1C
Show InChI InChI=1S/C25H27ClF3N5O3/c1-12-8-16(9-17-20(26)22(37-11-24(27,28)29)23(36-7)31-21(12)17)25(35,18-10-30-15(4)33(18)5)19-13(2)32-34(6)14(19)3/h8-10,35H,11H2,1-7H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...

US Patent US10201546 (2019)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285793
PNG
(US10080744, Example 11/4)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2noc(CC(C)(C)OC=O)n2)c(OC(F)(F)F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O6S2/c1-15(26(28,29)30)37-45(39,40)17-9-10-18(20(12-17)42-27(31,32)33)22-19(11-16-7-5-4-6-8-16)34-24(44-22)23-35-21(43-36-23)13-25(2,3)41-14-38/h9-10,12,14-16,37H,4-8,11,13H2,1-3H3/t15-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285804
PNG
(US10080744, Example 12/3)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CC(F)(F)C[C@@H]2C)-c2noc(CC(C)(C)C(O)=O)n2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F8N5O5S2/c1-5-16(27(33,34)35)39-47(43,44)15-7-6-13(18(19(15)28)21(29)30)20-14(10-40-11-26(31,32)8-12(40)2)36-23(46-20)22-37-17(45-38-22)9-25(3,4)24(41)42/h6-7,12,16,21,39H,5,8-11H2,1-4H3,(H,41,42)/t12-,16-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM491967
PNG
((S)—N-(2-Hydroxy-2-methylpropyl)-4-(2-methylp...)
Show SMILES CCC(C)(C)Nc1cc(c(cn1)-c1sc(nc1C(=O)N1CCCC[C@@H]1C)C(=O)NCC(C)(C)O)C(F)(F)F |r|
Show InChI InChI=1S/C26H36F3N5O3S/c1-7-24(3,4)33-18-12-17(26(27,28)29)16(13-30-18)20-19(23(36)34-11-9-8-10-15(34)2)32-22(38-20)21(35)31-14-25(5,6)37/h12-13,15,37H,7-11,14H2,1-6H3,(H,30,33)(H,31,35)/t15-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (A...

US Patent US10975068 (2021)


BindingDB Entry DOI: 10.7270/Q2348PHZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50542532
PNG
(CHEMBL4646424)
Show SMILES CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(s1)-c1ccc(c(Cl)c1Cl)S(=O)(=O)N[C@@H](C(C)(C)C)C(F)(F)F |r|
Show InChI InChI=1S/C26H32Cl2F4N4O5S2/c1-24(2,3)23(26(30,31)32)35-43(40,41)15-7-6-14(16(27)17(15)28)19-18(22(38)36-10-8-13(29)9-11-36)34-21(42-19)20(37)33-12-25(4,5)39/h6-7,13,23,35,39H,8-12H2,1-5H3,(H,33,37)/t23-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to human RORgamma LBD by thermofluor thermal shift assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127205
BindingDB Entry DOI: 10.7270/Q2RF5ZK1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50543673
PNG
(CHEMBL4633899)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2Cc2ccc(F)cc2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H23F7N4O5S2/c1-12(27(32,33)34)38-45(41,42)17-9-8-15(19(20(17)29)22(30)31)21-16(10-13-4-6-14(28)7-5-13)35-24(44-21)23-37-36-18(43-23)11-26(2,3)25(39)40/h4-9,12,22,38H,10-11H2,1-3H3,(H,39,40)/t12-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285766
PNG
(US10080744, Example 3/33)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2Cc2ccc(F)cc2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C26H22Cl2F4N4O5S2/c1-12(26(30,31)32)36-43(39,40)17-9-8-15(19(27)20(17)28)21-16(10-13-4-6-14(29)7-5-13)33-23(42-21)22-35-34-18(41-22)11-25(2,3)24(37)38/h4-9,12,36H,10-11H2,1-3H3,(H,37,38)/t12-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310652
PNG
(((S)-4,4-Difluoro-2-methylpyrrolidin-1-yl)(2-((3R,...)
Show SMILES C[C@H]1CC(F)(F)CN1C(=O)c1nc(sc1-c1ccc(cc1OC(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N1C[C@@H](O)C[C@@H](O)C1 |r|
Show InChI InChI=1S/C25H22F11N3O6S/c1-10-6-21(26,27)9-39(10)19(42)16-17(46-18(37-16)20(43)38-7-12(40)5-13(41)8-38)14-3-2-11(4-15(14)45-25(34,35)36)22(44,23(28,29)30)24(31,32)33/h2-4,10,12-13,40-41,44H,5-9H2,1H3/t10-,12-,13+/m0/s1
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Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM392136
PNG
(US10301272, Example 14/6)
Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:28.29,wD:30.34,(9.88,-3.89,;9.88,-2.35,;8.54,-1.58,;8.54,-3.12,;9.88,-.81,;7.21,-.81,;7.21,.73,;8.75,.73,;7.21,2.27,;5.67,.73,;4.9,-.6,;3.36,-.6,;2.59,.73,;1.05,.73,;.14,1.98,;-1.32,1.5,;-1.32,-.04,;.14,-.52,;.54,-2,;-.55,-3.09,;-2.03,-2.69,;-3.12,-3.78,;-2.72,-5.27,;-1.24,-5.67,;-.15,-4.58,;-2.65,2.27,;-2.65,3.81,;-3.99,1.5,;-5.32,2.27,;-6.81,1.87,;-7.21,3.36,;-5.72,3.76,;-8.54,4.13,;-8.54,5.67,;-9.88,3.36,;3.36,2.06,;2.59,3.4,;3.36,4.73,;4.9,4.73,;5.67,3.4,;4.9,2.06,)|
Show InChI InChI=1S/C31H39N3O5S2/c1-4-31(2,3)34-41(38,39)26-15-14-24(22-12-8-9-13-23(22)26)27-25(16-19-10-6-5-7-11-19)33-29(40-27)28(35)32-21-17-20(18-21)30(36)37/h8-9,12-15,19-21,34H,4-7,10-11,16-18H2,1-3H3,(H,32,35)(H,36,37)/t20-,21-
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n/an/an/a 0.0770n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50542499
PNG
(CHEMBL4635866)
Show SMILES CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(s1)-c1ccc(c(Cl)c1Cl)S(=O)(=O)NC1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H25Cl2F5N4O5S2/c1-21(2,38)11-32-18(36)19-33-16(20(37)35-9-7-23(27,28)8-10-35)17(41-19)12-3-4-13(15(26)14(12)25)42(39,40)34-22(5-6-22)24(29,30)31/h3-4,34,38H,5-11H2,1-2H3,(H,32,36)
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n/an/an/a 0.0780n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to human RORgamma LBD by thermofluor thermal shift assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127205
BindingDB Entry DOI: 10.7270/Q2RF5ZK1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310687
PNG
((S)-5-(6-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2...)
Show SMILES C[C@H]1CCCCN1C(=O)c1nc(sc1-c1cnc(cc1C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O |r|
Show InChI InChI=1S/C24H25F9N4O4S/c1-11-6-4-5-7-37(11)19(39)15-16(42-18(36-15)17(38)35-10-20(2,3)40)12-9-34-14(8-13(12)22(25,26)27)21(41,23(28,29)30)24(31,32)33/h8-9,11,40-41H,4-7,10H2,1-3H3,(H,35,38)/t11-/m0/s1
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Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285792
PNG
(US10080744, Example 11/3)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2noc(CC(C)(C)OC=O)n2)c2cnccc12)C(F)(F)F |r|
Show InChI InChI=1S/C29H32F3N5O5S2/c1-17(29(30,31)32)37-44(39,40)23-10-9-20(21-15-33-12-11-19(21)23)25-22(13-18-7-5-4-6-8-18)34-27(43-25)26-35-24(42-36-26)14-28(2,3)41-16-38/h9-12,15-18,37H,4-8,13-14H2,1-3H3/t17-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM285762
PNG
(US10080744, Example 3/29)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(C)(C)C2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C26H29Cl2F3N4O5S2/c1-12(26(29,30)31)35-42(38,39)16-7-6-14(18(27)19(16)28)20-15(8-13-9-24(2,3)10-13)32-22(41-20)21-34-33-17(40-21)11-25(4,5)23(36)37/h6-7,12-13,35H,8-11H2,1-5H3,(H,36,37)/t12-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...

US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM490853
PNG
(4-Chloro-5-(2-(difluoromethoxy)-4-(3,3,3-trifluoro...)
Show SMILES CCn1nc(C(=O)NC[C@H]2CC[C@H](CS(N)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F |r,wU:9.8,wD:12.12,(-.79,-2.82,;-1.41,-1.42,;-.51,-.17,;-.98,1.3,;.26,2.2,;.26,3.74,;1.6,4.51,;-1.07,4.51,;-1.07,6.05,;-2.41,6.82,;-3.74,6.05,;-5.07,6.82,;-5.07,8.36,;-6.41,9.13,;-7.74,8.36,;-6.97,7.03,;-9.07,7.59,;-8.51,9.69,;-3.74,9.13,;-2.41,8.36,;1.51,1.3,;2.97,1.77,;1.03,-.17,;1.94,-1.42,;1.31,-2.82,;2.22,-4.07,;3.75,-3.91,;4.65,-5.15,;4.03,-6.56,;5.43,-7.19,;2.62,-5.93,;3.4,-7.97,;2.77,-9.37,;4.81,-8.59,;1.99,-7.34,;4.37,-2.5,;3.47,-1.25,;4.1,.15,;5.63,.31,;6.25,1.72,;6.53,-.93,)|
Show InChI InChI=1S/C26H34ClF5N4O4S/c1-4-36-22(18-10-9-17(11-19(18)40-24(28)29)12-25(2,3)26(30,31)32)20(27)21(35-36)23(37)34-13-15-5-7-16(8-6-15)14-41(33,38)39/h9-11,15-16,24H,4-8,12-14H2,1-3H3,(H,34,37)(H2,33,38,39)/t15-,16-
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluorŪ experiments were carried out using instruments owned by Janssen Research and Development, L.L.C. through its acquisition of 3-Dimensiona...

US Patent US10975037 (2021)


BindingDB Entry DOI: 10.7270/Q2445QMW
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50510348
PNG
(CHEMBL4442831)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCC(F)(F)CC1)C(O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C28H30ClF2N5O2/c1-16-5-7-22(17(2)33-16)28(37,24-15-32-35-36(24)3)19-6-8-23-20(14-19)25(29)21(26(34-23)38-4)13-18-9-11-27(30,31)12-10-18/h5-8,14-15,18,37H,9-13H2,1-4H3
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed...

Bioorg Med Chem Lett 29: 1463-1470 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.021
BindingDB Entry DOI: 10.7270/Q2862KRT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM220233
PNG
(US9290476, 77A | US9290476, 77B | US9290476, 77C)
Show SMILES COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)C(F)(F)F)C(O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C29H25ClF3N5O2/c1-16-5-11-23(17(2)35-16)28(39,25-15-34-37-38(25)3)20-10-12-24-21(14-20)26(30)22(27(36-24)40-4)13-18-6-8-19(9-7-18)29(31,32)33/h5-12,14-15,39H,13H2,1-4H3
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed...

Bioorg Med Chem Lett 29: 1463-1470 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.021
BindingDB Entry DOI: 10.7270/Q2862KRT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339027
PNG
(US10201546, Example 1c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCC(F)(F)CC1)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
Show InChI InChI=1S/C28H30ClF2N5O2/c1-16-5-7-22(17(2)33-16)28(37,24-15-32-35-36(24)3)19-6-8-23-20(14-19)25(29)21(26(34-23)38-4)13-18-9-11-27(30,31)12-10-18/h5-8,14-15,18,37H,9-13H2,1-4H3/t28-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...

US Patent US10201546 (2019)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310654
PNG
(((S)-4,4-Difluoro-2-methylpyrrolidin-1-yl)(2-((3R,...)
Show SMILES CC(C)Oc1cc(ccc1-c1sc(nc1C(=O)N1CC(F)(F)C[C@@H]1C)C(=O)N1C[C@@H](O)C[C@@H](O)C1)C(O)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F8N3O6S/c1-12(2)44-18-6-14(25(43,26(30,31)32)27(33,34)35)4-5-17(18)20-19(22(41)38-11-24(28,29)8-13(38)3)36-21(45-20)23(42)37-9-15(39)7-16(40)10-37/h4-6,12-13,15-16,39-40,43H,7-11H2,1-3H3/t13-,15-,16+/m0/s1
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n/an/an/a 0.110n/an/an/an/an/a



Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM310653
PNG
(((S)-4,4-Difluoro-2-methylpyrrolidin-1-yl)(2-((3R,...)
Show SMILES C[C@H]1CC(F)(F)CN1C(=O)c1nc(sc1-c1ccc(cc1C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N1C[C@@H](O)C[C@@H](O)C1 |r|
Show InChI InChI=1S/C25H22F11N3O5S/c1-10-6-21(26,27)9-39(10)19(42)16-17(45-18(37-16)20(43)38-7-12(40)5-13(41)8-38)14-3-2-11(4-15(14)23(28,29)30)22(44,24(31,32)33)25(34,35)36/h2-4,10,12-13,40-41,44H,5-9H2,1H3/t10-,12-,13+/m0/s1
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n/an/an/a 0.110n/an/an/an/an/a



Janssen Pharmaceutica, NV

US Patent


Assay Description
Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high ...

US Patent US10150762 (2018)


BindingDB Entry DOI: 10.7270/Q2H1343R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM392075
PNG
(US10301272, Example 7/8)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2CCCCc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)|
Show InChI InChI=1S/C30H41N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h13-14,18-20,33H,4-12,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)|
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/an/a 0.120n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM491901
PNG
(5-(6-(((S)-1-Cyclopropylethyl)amino)-4-(trifluorom...)
Show SMILES C[C@H](Nc1cc(c(cn1)-c1sc(nc1C(=O)N1CCCC[C@@H]1C)C(=O)NCC(C)(C)O)C(F)(F)F)C1CC1 |r|
Show InChI InChI=1S/C26H34F3N5O3S/c1-14-7-5-6-10-34(14)24(36)20-21(38-23(33-20)22(35)31-13-25(3,4)37)17-12-30-19(11-18(17)26(27,28)29)32-15(2)16-8-9-16/h11-12,14-16,37H,5-10,13H2,1-4H3,(H,30,32)(H,31,35)/t14-,15-/m0/s1
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/a 0.120n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (A...

US Patent US10975068 (2021)


BindingDB Entry DOI: 10.7270/Q2348PHZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)|
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
PDB

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Article
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n/an/an/a 0.120n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermoflu...

Bioorg Med Chem Lett 28: 1446-1455 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
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