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PubMed code 25017032

Compile data set for download or QSAR
Found 62 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 25n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050079
PNG
(CHEMBL3317829 | US9216988, 102)
Show SMILES COC1CCN(CC1)c1ccc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H34N2O3S/c1-20(2)17-26(30(27,28)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-15-13-24(29-3)14-16-25/h4-12,20,24H,13-19H2,1-3H3
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n/an/an/an/a 160n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 450n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a 130n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a 410n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 2.40E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs b...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dua...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a 37n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 3.00E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050075
PNG
(CHEMBL3317825 | US9216988, 31)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCS(=O)(=O)CC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H30N2O4S2/c1-19(2)16-24(30(27,28)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-29(25,26)15-13-23/h3-11,19H,12-18H2,1-2H3
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n/an/an/an/a 700n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050082
PNG
(CHEMBL3317832 | US9216988, 19)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCC(CC1)C(=O)N(C)C)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H37N3O3S/c1-21(2)18-29(33(31,32)20-23-8-6-5-7-9-23)19-22-10-12-25(13-11-22)28-16-14-24(15-17-28)26(30)27(3)4/h5-13,21,24H,14-20H2,1-4H3
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n/an/an/an/a 860n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050088
PNG
(CHEMBL3317837 | US9216988, 79)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C(C)(C)C)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24(2,3)4)31(29,30)19-22-8-6-5-7-9-22/h5-13H,14-19H2,1-4H3
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n/an/an/an/a 29n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050121
PNG
(CHEMBL3317845)
Show SMILES CN(C)CCN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H34N4O3S/c1-21(29)26-14-16-27(17-15-26)24-11-9-22(10-12-24)19-28(18-13-25(2)3)32(30,31)20-23-7-5-4-6-8-23/h4-12H,13-20H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050139
PNG
(CHEMBL3317846 | US9216988, 53)
Show SMILES CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C21H27N3O3S/c1-18(25)23-12-14-24(15-13-23)21-10-8-19(9-11-21)16-22(2)28(26,27)17-20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3
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n/an/an/an/a 5.10E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a 270n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 2.40E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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MMDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dua...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050073
PNG
(CHEMBL3317823)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)NS(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H34N4O4S2/c1-20(2)17-27(33(30,31)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-13-15-26(16-14-25)24-32(3,28)29/h4-12,20,24H,13-19H2,1-3H3
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n/an/an/an/a 20n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050078
PNG
(CHEMBL3317828 | US9216988, 2)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCC(O)CC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H32N2O3S/c1-19(2)16-25(29(27,28)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)24-14-12-23(26)13-15-24/h3-11,19,23,26H,12-18H2,1-2H3
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n/an/an/an/a 100n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050081
PNG
(CHEMBL3317831 | US9216988, 22)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCC(CC1)C(N)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-19(2)16-27(31(29,30)18-21-6-4-3-5-7-21)17-20-8-10-23(11-9-20)26-14-12-22(13-15-26)24(25)28/h3-11,19,22H,12-18H2,1-2H3,(H2,25,28)
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n/an/an/an/a 70n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dua...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050072
PNG
(CHEMBL3317733 | US9216988, 100)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H33N3O4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a 210n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050074
PNG
(CHEMBL3317824)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CS(C)(=O)=O)CC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H35N3O4S2/c1-21(2)17-27(33(30,31)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)20-32(3,28)29/h4-12,21H,13-20H2,1-3H3
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n/an/an/an/a 42n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050080
PNG
(CHEMBL3317830 | US9216988, 24)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCC(CC1)C#N)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H31N3O2S/c1-20(2)17-27(30(28,29)19-23-6-4-3-5-7-23)18-22-8-10-24(11-9-22)26-14-12-21(16-25)13-15-26/h3-11,20-21H,12-15,17-19H2,1-2H3
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n/an/an/an/a 74n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050084
PNG
(CHEMBL3317834 | US9216988, 32)
Show SMILES COC(=O)N1CCN(CC1)c1ccc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H33N3O4S/c1-20(2)17-27(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-13-15-26(16-14-25)24(28)31-3/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a 310n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a 30n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a 120n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050089
PNG
(CHEMBL3317838 | US9216988, 57)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2COC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C23H29N3O4S/c1-19(27)24-11-13-25(14-12-24)22-9-7-20(8-10-22)15-26(23-16-30-17-23)31(28,29)18-21-5-3-2-4-6-21/h2-10,23H,11-18H2,1H3
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n/an/an/an/a 4.90E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050154
PNG
(CHEMBL3317847 | US9216988, 122)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC#N)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26N4O3S/c1-19(27)24-13-15-25(16-14-24)22-9-7-20(8-10-22)17-26(12-11-23)30(28,29)18-21-5-3-2-4-6-21/h2-10H,12-18H2,1H3
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n/an/an/an/a 6.50E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050085
PNG
(CHEMBL3317835 | US9216988, 33)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCC(CC1)NC(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H35N3O3S/c1-20(2)17-28(32(30,31)19-23-7-5-4-6-8-23)18-22-9-11-25(12-10-22)27-15-13-24(14-16-27)26-21(3)29/h4-12,20,24H,13-19H2,1-3H3,(H,26,29)
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n/an/an/an/a 920n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050091
PNG
(CHEMBL3317841 | US9216988, 56)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C23H29N3O3S/c1-19(27)24-13-15-25(16-14-24)22-9-7-20(8-10-22)17-26(23-11-12-23)30(28,29)18-21-5-3-2-4-6-21/h2-10,23H,11-18H2,1H3
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n/an/an/an/a 100n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050120
PNG
(CHEMBL3317844 | US9216988, 49)
Show SMILES COCCN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O4S/c1-20(27)24-12-14-25(15-13-24)23-10-8-21(9-11-23)18-26(16-17-30-2)31(28,29)19-22-6-4-3-5-7-22/h3-11H,12-19H2,1-2H3
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n/an/an/an/a 680n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a 1.20E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs b...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050077
PNG
(CHEMBL3317827 | US9216988, 5)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(C)CC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H33N3O2S/c1-20(2)17-26(29(27,28)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-15-13-24(3)14-16-25/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a 2.30E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a 57n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050092
PNG
(CHEMBL3317842 | US9216988, 52)
Show SMILES CCN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H29N3O3S/c1-3-25(29(27,28)18-21-7-5-4-6-8-21)17-20-9-11-22(12-10-20)24-15-13-23(14-16-24)19(2)26/h4-12H,3,13-18H2,1-2H3
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n/an/an/an/a 94n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-g...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50050087
PNG
(CHEMBL3317840 | US9216988, 50)
Show SMILES CC(C)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-19(2)26(30(28,29)18-22-7-5-4-6-8-22)17-21-9-11-23(12-10-21)25-15-13-24(14-16-25)20(3)27/h4-12,19H,13-18H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs b...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050090
PNG
(CHEMBL3317839 | US9216988, 51)
Show SMILES CCCN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-3-13-26(30(28,29)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-16-14-24(15-17-25)20(2)27/h4-12H,3,13-19H2,1-2H3
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n/an/an/an/a 70n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a 13n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs b...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50050117
PNG
(CHEMBL3317843 | US9216988, 54)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs b...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50012130
PNG
(CHEMBL3263710)
Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H29NO4S2/c1-20(2)17-26(32(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
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n/an/an/an/a 2.30E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dua...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dua...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50050083
PNG
(CHEMBL3317833 | US9216988, 101)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50050086
PNG
(CHEMBL3317836 | US9216988, 55)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50050076
PNG
(CHEMBL3317826 | US9216988, 4)
Show SMILES CC(C)CN(Cc1ccc(cc1)N1CCOCC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H30N2O3S/c1-19(2)16-24(28(25,26)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-27-15-13-23/h3-11,19H,12-18H2,1-2H3
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n/an/an/an/a 210n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...

Bioorg Med Chem Lett 24: 3891-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.048
BindingDB Entry DOI: 10.7270/Q2CR5W1Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%