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Compile Data Set for Download or QSAR

Found 185 hits of ic50 data for polymerid = 50006459   
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-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 |r,wU:31.33,wD:33.38,1.0,(90.63,-20.79,;91.43,-19.48,;90.7,-18.12,;89.16,-18.08,;87.82,-17.31,;89.15,-16.54,;88.35,-19.4,;86.82,-19.36,;86.02,-20.67,;86.74,-22.02,;88.28,-22.07,;89.1,-20.76,;89.01,-23.42,;90.34,-22.64,;90.35,-24.18,;88.21,-24.74,;84.48,-20.63,;83.61,-19.35,;82.13,-19.79,;82.09,-21.33,;83.54,-21.84,;83.97,-23.32,;82.91,-24.43,;81.42,-24.07,;80.36,-25.18,;80.78,-26.65,;82.28,-27.02,;83.36,-25.91,;80.79,-19.02,;80.79,-17.48,;79.45,-19.79,;78.12,-19.02,;76.63,-19.42,;76.23,-17.93,;77.72,-17.54,;74.9,-17.16,;73.56,-17.94,;74.9,-15.62,;92.97,-19.51,;93.71,-20.87,;93.78,-18.2,;94.5,-19.51,)|
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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n/an/a 15n/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))
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 |r|
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)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
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 |r,wU:31.34,wD:33.39,2.1,(68.28,-22.54,;67.54,-21.19,;68.34,-19.87,;67.61,-18.52,;66.07,-18.48,;65.33,-17.12,;65.26,-19.79,;63.73,-19.76,;62.93,-21.06,;63.65,-22.42,;65.19,-22.47,;66.01,-21.15,;65.92,-23.81,;65.12,-25.13,;67.25,-23.04,;67.26,-24.58,;61.39,-21.02,;60.52,-19.74,;59.04,-20.18,;59,-21.72,;60.45,-22.23,;60.88,-23.71,;59.82,-24.83,;58.33,-24.46,;57.27,-25.57,;57.69,-27.04,;59.19,-27.42,;60.27,-26.3,;57.7,-19.41,;57.7,-17.87,;56.36,-20.18,;55.03,-19.42,;53.54,-19.82,;53.14,-18.33,;54.63,-17.93,;51.81,-17.56,;50.47,-18.33,;51.81,-16.02,;69.88,-19.91,;70.62,-21.26,;70.69,-18.59,;71.41,-19.9,)|
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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n/an/a 26n/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))
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 |r|
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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n/an/a 50n/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)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
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 |r,wU:35.37,wD:37.42,(39.13,-12.67,;39.93,-11.36,;41.47,-11.4,;40.7,-12.68,;39.21,-10.01,;37.67,-9.96,;36.93,-8.6,;37.74,-7.3,;39.28,-7.33,;40.01,-8.69,;40.07,-6.02,;40.84,-4.68,;41.61,-6.06,;42.36,-7.41,;42.42,-4.74,;43.1,-5.65,;39.34,-4.66,;40.14,-3.35,;37.8,-4.62,;38.55,-3.32,;35.4,-8.56,;34.53,-7.28,;33.05,-7.72,;33.01,-9.26,;34.46,-9.77,;34.89,-11.25,;33.83,-12.37,;32.34,-12,;31.28,-13.11,;31.71,-14.59,;33.21,-14.96,;34.28,-13.84,;31.71,-6.95,;31.71,-5.41,;30.38,-7.72,;29.04,-6.95,;27.55,-7.36,;27.15,-5.87,;28.64,-5.47,;25.82,-5.09,;24.48,-5.87,;25.82,-3.55,)|
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))
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 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))
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))
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 79.4n/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 |r,wU:32.38,wD:1.0,30.33,(6.28,-4.61,;6.02,-3.09,;4.57,-2.57,;3.39,-3.56,;3.66,-5.07,;1.94,-3.03,;1.67,-1.51,;.23,-.99,;-.95,-1.98,;-.69,-3.49,;.76,-4.02,;-1.86,-4.48,;-3.04,-3.49,;-1.09,-5.82,;-2.63,-5.82,;-.04,.53,;1.03,1.64,;.31,3,;-1.21,2.73,;-1.42,1.2,;-2.78,.48,;-4.09,1.3,;-5.45,.57,;-6.76,1.39,;-6.7,2.93,;-5.34,3.65,;-4.04,2.84,;.98,4.38,;.12,5.66,;2.52,4.49,;3.38,3.21,;3.09,1.7,;4.6,1.41,;4.89,2.92,;5.46,.13,;6.99,.24,;4.78,-1.25,;7.2,-2.1,;8.38,-1.11,;8.19,-3.28,;6.21,-.92,)|
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))
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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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) 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))
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))
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 |r,wU:32.35,wD:34.40,(3.57,-7.2,;4.66,-6.11,;6.15,-6.51,;5.06,-7.6,;4.26,-4.62,;5.35,-3.53,;6.84,-3.93,;4.95,-2.05,;3.46,-1.65,;3.07,-.16,;4.16,.93,;5.64,.53,;6.04,-.96,;6.73,1.62,;6.33,3.11,;7.82,.53,;8.22,2.02,;1.58,.24,;1.1,1.7,;-.44,1.7,;-.91,.24,;.33,-.67,;.33,-2.21,;-1,-2.98,;-2.33,-2.21,;-3.67,-2.98,;-3.67,-4.52,;-2.33,-5.29,;-1,-4.52,;-1.53,2.79,;-1.13,4.28,;-3.01,2.39,;-4.1,3.48,;-5.64,3.48,;-5.64,5.02,;-4.1,5.02,;-6.73,6.11,;-8.22,5.71,;-6.33,7.6,)|
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 |r,wU:30.32,wD:32.37,1.0,(85.01,-7.33,;85.81,-6.01,;85.08,-4.66,;83.54,-4.62,;82.8,-3.27,;82.73,-5.94,;81.2,-5.9,;80.4,-7.21,;81.13,-8.56,;82.66,-8.61,;83.48,-7.3,;83.39,-9.95,;84.72,-9.18,;84.73,-10.72,;82.59,-11.27,;78.86,-7.17,;77.99,-5.89,;76.51,-6.33,;76.47,-7.87,;77.92,-8.38,;78.35,-9.86,;77.29,-10.97,;75.8,-10.6,;74.74,-11.71,;75.17,-13.19,;76.66,-13.56,;77.74,-12.44,;75.17,-5.56,;75.17,-4.02,;73.83,-6.33,;72.5,-5.56,;71.01,-5.96,;70.61,-4.47,;72.1,-4.08,;69.28,-3.7,;67.94,-4.48,;69.28,-2.16,;87.35,-6.05,;88.09,-7.41,;88.16,-4.74,;88.89,-6.05,)|
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 |c:4|
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 |r|
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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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)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
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 |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 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))
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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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))
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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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 |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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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))
BDBM50271666
PNG
(CHEMBL4130137)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(F)(F)C2)C(=O)NCC(C)(C)O)c2ccccc12)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F5N3O4S2/c1-14(26(29,30)31)34-40(37,38)20-9-8-18(16-6-4-5-7-17(16)20)21-19(10-15-11-25(27,28)12-15)33-23(39-21)22(35)32-13-24(2,3)36/h4-9,14-15,34,36H,10-13H2,1-3H3,(H,32,35)/t14-/m0/s1
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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))
BDBM50467007
PNG
(CHEMBL4284441)
Show SMILES COc1ccccc1C(=O)c1sccc1-c1cccc(Cl)c1
Show InChI InChI=1S/C18H13ClO2S/c1-21-16-8-3-2-7-15(16)17(20)18-14(9-10-22-18)12-5-4-6-13(19)11-12/h2-11H,1H3
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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))
BDBM50467003
PNG
(CHEMBL4290788)
Show SMILES FC(F)(F)c1cccc(c1)-c1ccccc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C20H12ClF3O/c21-18-11-4-3-10-17(18)19(25)16-9-2-1-8-15(16)13-6-5-7-14(12-13)20(22,23)24/h1-12H
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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))
BDBM50271670
PNG
(CHEMBL4126317)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2Cc2ccc(F)cc2)C(=O)NCC(C)(C)O)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C24H23Cl2F4N3O4S2/c1-12(24(28,29)30)33-39(36,37)17-9-8-15(18(25)19(17)26)20-16(10-13-4-6-14(27)7-5-13)32-22(38-20)21(34)31-11-23(2,3)35/h4-9,12,33,35H,10-11H2,1-3H3,(H,31,34)/t12-/m0/s1
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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))
BDBM50543670
PNG
(CHEMBL4649094)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2cc(CC(C)(C)C(O)=O)on2)c(Cl)c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C25H26Cl2F3N3O5S2/c1-12(25(28,29)30)33-40(36,37)18-8-7-15(19(26)20(18)27)21-16(9-13-5-4-6-13)31-22(39-21)17-10-14(38-32-17)11-24(2,3)23(34)35/h7-8,10,12-13,33H,4-6,9,11H2,1-3H3,(H,34,35)/t12-/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)


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


(Homo sapiens (Human))
BDBM50466986
PNG
(CHEMBL4276733)
Show SMILES COc1ccccc1C(=O)c1sc(N)cc1-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H13Cl2NO2S/c1-23-15-5-3-2-4-13(15)17(22)18-14(9-16(21)24-18)10-6-11(19)8-12(20)7-10/h2-9H,21H2,1H3
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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))
BDBM50466989
PNG
(CHEMBL4288937)
Show SMILES COc1ccccc1C(=O)c1sccc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H13F3O2S/c1-24-16-8-3-2-7-15(16)17(23)18-14(9-10-25-18)12-5-4-6-13(11-12)19(20,21)22/h2-11H,1H3
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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))
BDBM50467008
PNG
(CHEMBL4281036)
Show SMILES COc1ccccc1C(=O)c1sccc1-c1ccnc(Cl)c1
Show InChI InChI=1S/C17H12ClNO2S/c1-21-14-5-3-2-4-13(14)16(20)17-12(7-9-22-17)11-6-8-19-15(18)10-11/h2-10H,1H3
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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))
BDBM50467010
PNG
(CHEMBL4285419)
Show SMILES FC(F)(F)c1cccc(c1)-c1ccsc1C(=O)c1ccccc1Cl
Show InChI InChI=1S/C18H10ClF3OS/c19-15-7-2-1-6-14(15)16(23)17-13(8-9-24-17)11-4-3-5-12(10-11)18(20,21)22/h1-10H
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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))
BDBM50271671
PNG
(CHEMBL4127282)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12)C(F)(F)F |r,wU:25.26,wD:27.31,1.0,(22.5,-20.14,;21.77,-18.79,;20.23,-18.76,;19.42,-20.07,;20.75,-20.84,;19.42,-21.61,;17.88,-20.04,;17.07,-21.36,;15.53,-21.3,;14.8,-19.95,;13.26,-19.91,;12.39,-18.63,;10.92,-19.07,;10.87,-20.61,;12.33,-21.12,;12.76,-22.6,;11.69,-23.72,;10.2,-23.35,;9.14,-24.46,;9.57,-25.94,;11.07,-26.31,;12.14,-25.19,;9.57,-18.3,;9.57,-16.75,;8.23,-19.07,;6.9,-18.3,;5.41,-18.7,;5.01,-17.21,;6.5,-16.81,;3.67,-16.44,;2.34,-17.21,;3.67,-14.9,;15.6,-18.64,;14.87,-17.3,;15.67,-15.99,;17.21,-16.03,;17.94,-17.38,;17.14,-18.68,;22.57,-17.48,;24.11,-17.52,;21.84,-16.13,;23.33,-16.14,)|
Show InChI InChI=1S/C29H32F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)24-12-11-22(20-9-5-6-10-21(20)24)25-23(13-17-7-3-2-4-8-17)34-27(41-25)26(36)33-19-14-18(15-19)28(37)38/h5-6,9-12,16-19,35H,2-4,7-8,13-15H2,1H3,(H,33,36)(H,37,38)/t16-,18-,19-/m0/s1
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n/an/a 230n/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))
BDBM50466996
PNG
(CHEMBL4292696)
Show SMILES Nc1cc(c(s1)C(=O)c1ccccc1Cl)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H10ClF6NOS/c20-14-4-2-1-3-12(14)16(28)17-13(8-15(27)29-17)9-5-10(18(21,22)23)7-11(6-9)19(24,25)26/h1-8H,27H2
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n/an/a 240n/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))
BDBM50460729
PNG
(CHEMBL4226071)
Show SMILES Nc1nc(c(s1)C(=O)c1ccccc1Cl)-c1cccc(Cl)c1
Show InChI InChI=1S/C16H10Cl2N2OS/c17-10-5-3-4-9(8-10)13-15(22-16(19)20-13)14(21)11-6-1-2-7-12(11)18/h1-8H,(H2,19,20)
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n/an/a 240n/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))
BDBM50460736
PNG
(CHEMBL4225424)
Show SMILES COc1ccccc1C(=O)c1sc(N)nc1-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H12F6N2O2S/c1-29-13-5-3-2-4-12(13)15(28)16-14(27-17(26)30-16)9-6-10(18(20,21)22)8-11(7-9)19(23,24)25/h2-8H,1H3,(H2,26,27)
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n/an/a 290n/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
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