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Compile Data Set for Download or QSAR

Found 441 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-beta'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM498081
PNG
((5'S)-N-[4- (Ethylsulfonyl)benzyl]- 5'-methyl-1-{1...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)C(C)c4cnc(nc4C)C(F)(F)F)c3s2)cc1
Show InChI InChI=1S/C30H35F3N4O4S2/c1-5-43(39,40)23-8-6-21(7-9-23)16-34-27(38)25-15-22-14-18(2)41-29(26(22)42-25)10-12-37(13-11-29)20(4)24-17-35-28(30(31,32)33)36-19(24)3/h6-9,15,17-18,20H,5,10-14,16H2,1-4H3,(H,34,38)/t18-,20?/m0/s1
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 151n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM302861
PNG
((5′S)-5-Methyl-4′,5′-dihydrospir...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@@H](C)OC4(CCN(CC4)C(C)c4cnc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18?/m1/s1
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 407n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US9598431 (2017)


BindingDB Entry DOI: 10.7270/Q26112BH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM498076
PNG
((5'S)-N-{[5- (Ethylsulfonyl)pyridin- 2-yl]methyl}-...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(Cc5ccc(cc5F)-c5ncon5)CC4)c3s2)nc1
Show InChI InChI=1S/C30H32FN5O5S2/c1-3-43(38,39)24-7-6-23(32-16-24)15-33-29(37)26-14-22-12-19(2)41-30(27(22)42-26)8-10-36(11-9-30)17-21-5-4-20(13-25(21)31)28-34-18-40-35-28/h4-7,13-14,16,18-19H,3,8-12,15,17H2,1-2H3,(H,33,37)/t19-/m0/s1
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 1.14E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM302861
PNG
((5′S)-5-Methyl-4′,5′-dihydrospir...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@@H](C)OC4(CCN(CC4)C(C)c4cnc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18?/m1/s1
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 2.19E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US9598431 (2017)


BindingDB Entry DOI: 10.7270/Q26112BH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM498082
PNG
((5'S)-N-{[5- (Ethylsulfonyl)pyridin- 2-yl]methyl}-...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)C(C)c4cnc(nc4C)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-15-22)14-34-26(38)24-13-20-12-17(2)41-28(25(20)42-24)8-10-37(11-9-28)19(4)23-16-35-27(29(30,31)32)36-18(23)3/h6-7,13,15-17,19H,5,8-12,14H2,1-4H3,(H,34,38)/t17-,19?/m0/s1
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 4.47E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM498078
PNG
(N-{[5- (Ethylsulfonyl)pyridin- 2-yl]methyl}-5'- me...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3CC(C)OC4(CCN(CC4)C(C)c4ccc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-6-22(33-17-23)16-35-27(37)24-14-21-13-18(2)40-28(26(21)41-24)9-11-36(12-10-28)19(3)20-5-8-25(34-15-20)29(30,31)32/h5-8,14-15,17-19H,4,9-13,16H2,1-3H3,(H,35,37)
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 4.84E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM498074
PNG
((5′S)—N-[4-(Ethylsulfonyl)benzyl]-5′-m...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@H](C)c4cnc(nc4)C(F)(F)F)c3s2)cc1
Show InChI InChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-5-20(6-8-23)15-33-26(37)24-14-21-13-18(2)40-28(25(21)41-24)9-11-36(12-10-28)19(3)22-16-34-27(35-17-22)29(30,31)32/h5-8,14,16-19H,4,9-13,15H2,1-3H3,(H,33,37)/t18-,19+/m0/s1
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM498077
PNG
(N-[4- (Ethylsulfonyl)benzyl]- 5'-methyl-1-{1-[6- (...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3CC(C)OC4(CCN(CC4)C(C)c4ccc(nc4)C(F)(F)F)c3s2)cc1
Show InChI InChI=1S/C30H34F3N3O4S2/c1-4-42(38,39)24-8-5-21(6-9-24)17-35-28(37)25-16-23-15-19(2)40-29(27(23)41-25)11-13-36(14-12-29)20(3)22-7-10-26(34-18-22)30(31,32)33/h5-10,16,18-20H,4,11-15,17H2,1-3H3,(H,35,37)
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM302860
PNG
((2S)-1-(3-Thienyl)propan-2-ol | US9598431, 3)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@H](C)c4cnc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18+/m0/s1
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US9598431 (2017)


BindingDB Entry DOI: 10.7270/Q26112BH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM302859
PNG
((5S′)¿N-{[5-(Ethylsulfonyl)pyridine-2-yl]met...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@@H](C)c4cnc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18-/m0/s1
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US9598431 (2017)


BindingDB Entry DOI: 10.7270/Q26112BH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM302858
PNG
(N-{[5-(Ethylsulfonyl)pyridine-2-yl]methyl}-5′...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3CC(C)OC4(CCN(CC4)C(C)c4cnc(nc4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US9598431 (2017)


BindingDB Entry DOI: 10.7270/Q26112BH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM498079
PNG
((5'S)-N-{[5- (Ethylsulfonyl)pyridin- 2-yl]methyl}-...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)C(C)c4cnc(s4)C(F)(F)F)c3s2)nc1
Show InChI InChI=1S/C27H31F3N4O4S3/c1-4-41(36,37)20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)38-26(23(18)39-21)7-9-34(10-8-26)17(3)22-15-33-25(40-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m0/s1
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>1.25E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM498080
PNG
(1-[(1S)-1-(4- Cyanophenyl)ethyl]- N-[4- (ethylsulf...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3CCOC4(CCN(CC4)[C@@H](C)c4ccc(cc4)C#N)c3s2)cc1
Show InChI InChI=1S/C30H33N3O4S2/c1-3-39(35,36)26-10-6-23(7-11-26)20-32-29(34)27-18-25-12-17-37-30(28(25)38-27)13-15-33(16-14-30)21(2)24-8-4-22(19-31)5-9-24/h4-11,18,21H,3,12-17,20H2,1-2H3,(H,32,34)/t21-/m0/s1
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>2.27E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL ...

US Patent US11008336 (2021)

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


(Homo sapiens (Human))		BDBM50271675
PNG
(CHEMBL4128427)
Show SMILES C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...

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-beta


(Homo sapiens (Human))		BDBM50466993
PNG
(CHEMBL4289691)
Show SMILES Nc1cc(c(s1)C(=O)c1ccccc1Cl)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H10Cl3NOS/c18-10-5-9(6-11(19)7-10)13-8-15(21)23-17(13)16(22)12-3-1-2-4-14(12)20/h1-8H,21H2
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n/an/a<10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50271677
PNG
(CHEMBL4130294)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2nc(CC3CCCCC3)c(s2)-c2ccc(c3ccccc23)S(=O)(=O)NC(C)(C)C)cc1
Show InChI InChI=1S/C34H41N3O5S3/c1-5-44(39,40)25-17-15-24(16-18-25)22-35-32(38)33-36-29(21-23-11-7-6-8-12-23)31(43-33)28-19-20-30(27-14-10-9-13-26(27)28)45(41,42)37-34(2,3)4/h9-10,13-20,23,37H,5-8,11-12,21-22H2,1-4H3,(H,35,38)
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n/an/a 13n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...

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-beta


(Homo sapiens (Human))		BDBM50466987
PNG
(CHEMBL4292343)
Show SMILES CC(C)Oc1cc(Br)cc(c1)-c1ccsc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C20H16BrClO2S/c1-12(2)24-15-10-13(9-14(21)11-15)16-7-8-25-20(16)19(23)17-5-3-4-6-18(17)22/h3-12H,1-2H3
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50543669
PNG
(CHEMBL4632490)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)s2)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C24H25Cl2F3N4O4S3/c1-11(24(27,28)29)33-40(36,37)15-8-7-13(17(25)18(15)26)19-14(9-12-5-4-6-12)30-20(39-19)21-32-31-16(38-21)10-23(2,3)22(34)35/h7-8,11-12,33H,4-6,9-10H2,1-3H3,(H,34,35)/t11-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay

Bioorg Med Chem Lett 30: (2020)

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


(Homo sapiens (Human))		BDBM50271674
PNG
(CHEMBL4129790)
Show SMILES CC[C@H](NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C31H38F3N3O4S/c1-3-24(31(32,33)34)37-26(38)19-12-18(13-21(14-19)30(2)9-10-30)25-23(11-17-7-5-4-6-8-17)36-28(42-25)27(39)35-22-15-20(16-22)29(40)41/h12-14,17,20,22,24H,3-11,15-16H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t20-,22-,24-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...

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-beta


(Homo sapiens (Human))		BDBM50466992
PNG
(CHEMBL4289114)
Show SMILES FC(F)(F)c1cc(Br)cc(c1)-c1ncsc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H8BrClF3NOS/c18-11-6-9(5-10(7-11)17(20,21)22)14-16(25-8-23-14)15(24)12-3-1-2-4-13(12)19/h1-8H
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50467002
PNG
(CHEMBL4284016)
Show SMILES FC(F)(F)c1cccc(c1)-c1ncsc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H9ClF3NOS/c18-13-7-2-1-6-12(13)15(23)16-14(22-9-24-16)10-4-3-5-11(8-10)17(19,20)21/h1-9H
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n/an/a 34n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50466991
PNG
(CHEMBL4276720)
Show SMILES Nc1cc(c(s1)C(=O)c1ccccc1Cl)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H11ClF3NOS/c19-14-7-2-1-6-12(14)16(24)17-13(9-15(23)25-17)10-4-3-5-11(8-10)18(20,21)22/h1-9H,23H2
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n/an/a 40n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50543671
PNG
(CHEMBL4649210)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2cc(CC(C)(C)C(O)=O)ncn2)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C26H27Cl2F3N4O4S2/c1-13(26(29,30)31)35-41(38,39)19-8-7-16(20(27)21(19)28)22-17(9-14-5-4-6-14)34-23(40-22)18-10-15(32-12-33-18)11-25(2,3)24(36)37/h7-8,10,12-14,35H,4-6,9,11H2,1-3H3,(H,36,37)/t13-/m0/s1
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay

Bioorg Med Chem Lett 30: (2020)

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


(Homo sapiens (Human))		BDBM50271665
PNG
(CHEMBL4126690)
Show SMILES CC(C)(C)c1cc(cc(c1)C(O)(C(F)(F)F)C(F)(F)F)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O
Show InChI InChI=1S/C29H34F6N2O4S/c1-26(2,3)18-10-16(11-19(14-18)27(41,28(30,31)32)29(33,34)35)22-21(9-15-7-5-4-6-8-15)37-24(42-22)23(38)36-20-12-17(13-20)25(39)40/h10-11,14-15,17,20,41H,4-9,12-13H2,1-3H3,(H,36,38)(H,39,40)/t17-,20-
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n/an/a 53n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...

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-beta


(Homo sapiens (Human))		BDBM50460731
PNG
(CHEMBL4225808)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2ccccc2Cl)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)17-13-11-16(12-14-17)15-22(31)29-26-30-23(18-7-3-5-9-20(18)27)25(35-26)24(32)19-8-4-6-10-21(19)28/h3-14H,2,15H2,1H3,(H,29,30,31)
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n/an/a 59n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 63n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORbeta (unknown origin) by M1H assay

Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460725
PNG
(CHEMBL4226645)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1Cl)-c1cc(Br)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H9BrClF3N2OS/c18-10-6-8(5-9(7-10)17(20,21)22)13-15(26-16(23)24-13)14(25)11-3-1-2-4-12(11)19/h1-7H,(H2,23,24)
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n/an/a 63n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 64n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubate...

Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50466998
PNG
(CHEMBL4291888)
Show SMILES COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO2S/c1-25-15-8-3-2-7-13(15)17(24)18-14(10-16(23)26-18)11-5-4-6-12(9-11)19(20,21)22/h2-10H,23H2,1H3
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n/an/a 76n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 79n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubate...

Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM392102
PNG
(US10301272, Example 8/7)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C30H36F3N3O4S/c1-16(30(31,32)33)34-25(37)19-11-18(12-21(13-19)29(2)8-9-29)24-23(10-17-6-4-3-5-7-17)36-27(41-24)26(38)35-22-14-20(15-22)28(39)40/h11-13,16-17,20,22H,3-10,14-15H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t16-,20-,22-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...

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-beta


(Homo sapiens (Human))		BDBM50466997
PNG
(CHEMBL4284644)
Show SMILES Clc1cc(ccn1)-c1ccsc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C16H9Cl2NOS/c17-13-4-2-1-3-12(13)15(20)16-11(6-8-21-16)10-5-7-19-14(18)9-10/h1-9H
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n/an/a 87n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50467011
PNG
(CHEMBL4293341)
Show SMILES Nc1ccc(C(=O)c2ccccc2Cl)c(c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H13ClF3NO/c21-18-7-2-1-6-16(18)19(26)15-9-8-14(25)11-17(15)12-4-3-5-13(10-12)20(22,23)24/h1-11H,25H2
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n/an/a 90n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50467006
PNG
(CHEMBL4286904)
Show SMILES Clc1ccccc1C(=O)c1sccc1-c1cccc2ccccc12
Show InChI InChI=1S/C21H13ClOS/c22-19-11-4-3-9-18(19)20(23)21-17(12-13-24-21)16-10-5-7-14-6-1-2-8-15(14)16/h1-13H
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n/an/a 90n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460726
PNG
(CHEMBL4225823)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1C(F)(F)F)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H10F6N2OS/c19-17(20,21)10-5-3-4-9(8-10)13-15(28-16(25)26-13)14(27)11-6-1-2-7-12(11)18(22,23)24/h1-8H,(H2,25,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50467004
PNG
(CHEMBL4288028)
Show SMILES COc1ccccc1C(=O)c1scnc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F3NO2S/c1-24-14-8-3-2-7-13(14)16(23)17-15(22-10-25-17)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3
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n/an/a 94n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460727
PNG
(CHEMBL4226392)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1Br)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H10BrF3N2OS/c18-12-7-2-1-6-11(12)14(24)15-13(23-16(22)25-15)9-4-3-5-10(8-9)17(19,20)21/h1-8H,(H2,22,23)
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n/an/a 110n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM392114
PNG
(US10301272, Example 9/6)
Show SMILES CC(C)(C)NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O
Show InChI InChI=1S/C31H41N3O4S/c1-30(2,3)34-26(35)20-13-19(14-22(15-20)31(4)10-11-31)25-24(12-18-8-6-5-7-9-18)33-28(39-25)27(36)32-23-16-21(17-23)29(37)38/h13-15,18,21,23H,5-12,16-17H2,1-4H3,(H,32,36)(H,34,35)(H,37,38)/t21-,23-
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n/an/a 115n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...

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-beta


(Homo sapiens (Human))		BDBM50271680
PNG
(CHEMBL4127926)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C30H38F3N3O4S/c1-16(30(31,32)33)34-25(37)19-11-18(12-21(13-19)29(2,3)4)24-23(10-17-8-6-5-7-9-17)36-27(41-24)26(38)35-22-14-20(15-22)28(39)40/h11-13,16-17,20,22H,5-10,14-15H2,1-4H3,(H,34,37)(H,35,38)(H,39,40)/t16-,20-,22-/m0/s1
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n/an/a 119n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...

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-beta


(Homo sapiens (Human))		BDBM50460730
PNG
(CHEMBL4227190)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1Cl)-c1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H9Cl2F3N2OS/c18-11-4-2-1-3-9(11)14(25)15-13(24-16(23)26-15)8-5-6-12(19)10(7-8)17(20,21)22/h1-7H,(H2,23,24)
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n/an/a 120n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 126n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORbeta (unknown origin) by M1H assay

Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50466990
PNG
(CHEMBL4281271)
Show SMILES COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(Cl)c1
Show InChI InChI=1S/C18H14ClNO2S/c1-22-15-8-3-2-7-13(15)17(21)18-14(10-16(20)23-18)11-5-4-6-12(19)9-11/h2-10H,20H2,1H3
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n/an/a 130n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1...

Bioorg Med Chem Lett 28: 3210-3215 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.017
BindingDB Entry DOI: 10.7270/Q2KW5JPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460724
PNG
(CHEMBL4228640)
Show SMILES Nc1nc(c(s1)C(=O)c1c(F)cccc1C(F)(F)F)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H9F7N2OS/c19-11-6-2-5-10(18(23,24)25)12(11)14(28)15-13(27-16(26)29-15)8-3-1-4-9(7-8)17(20,21)22/h1-7H,(H2,26,27)
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n/an/a 130n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460733
PNG
(CHEMBL4227927)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1Cl)-c1cc(Cl)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H9Cl2F3N2OS/c18-10-6-8(5-9(7-10)17(20,21)22)13-15(26-16(23)24-13)14(25)11-3-1-2-4-12(11)19/h1-7H,(H2,23,24)
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n/an/a 140n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM285815
PNG
(US10080744, Example 18)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2cnc(CC(C)(C)C(O)=O)s2)c(Cl)c1Cl)C(F)(F)F
Show InChI InChI=1S/C25H26Cl2F3N3O4S3/c1-12(25(28,29)30)33-40(36,37)17-8-7-14(19(26)20(17)27)21-15(9-13-5-4-6-13)32-22(39-21)16-11-31-18(38-16)10-24(2,3)23(34)35/h7-8,11-13,33H,4-6,9-10H2,1-3H3,(H,34,35)/t12-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay

Bioorg Med Chem Lett 30: (2020)

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


(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
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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n/an/a 154n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...

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-beta


(Homo sapiens (Human))		BDBM50460721
PNG
(CHEMBL4225264)
Show SMILES COc1ccccc1C(=O)c1sc(N)nc1-c1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H12ClF3N2O2S/c1-26-13-5-3-2-4-10(13)15(25)16-14(24-17(23)27-16)9-6-7-12(19)11(8-9)18(20,21)22/h2-8H,1H3,(H2,23,24)
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n/an/a 160n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50460728
PNG
(CHEMBL4227867)
Show SMILES COc1ccccc1C(=O)c1sc(N)nc1-c1cc(Br)cc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12BrF3N2O2S/c1-26-13-5-3-2-4-12(13)15(25)16-14(24-17(23)27-16)9-6-10(18(20,21)22)8-11(19)7-9/h2-8H,1H3,(H2,23,24)
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n/an/a 160n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at afte...

Bioorg Med Chem Lett 28: 1178-1181 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.001
BindingDB Entry DOI: 10.7270/Q26T0Q9G
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM392099
PNG
(US10301272, Example 8/4)
Show SMILES CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(s1)-c1ccc(c2ccccc12)S(=O)(=O)NC1(CC1)C#N
Show InChI InChI=1S/C29H34N4O4S2/c1-28(2,35)18-31-26(34)27-32-23(16-19-8-4-3-5-9-19)25(38-27)22-12-13-24(21-11-7-6-10-20(21)22)39(36,37)33-29(17-30)14-15-29/h6-7,10-13,19,33,35H,3-5,8-9,14-16,18H2,1-2H3,(H,31,34)
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluo...

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-beta


(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
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/a 164n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated t...

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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