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PubMed code 26277758

Compile data set for download or QSAR
Found 48 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))		BDBM50111601
PNG
(CHEMBL3605084)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-6-4-3-5-7-18)24(33-25)32-20-12-10-19(26)11-13-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 7.90n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50044146
PNG
(CHEMBL3314014)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(28)14-21(22)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 10n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111680
PNG
(CHEMBL3605090)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H20F3N3O4S2/c1-2-39(35,36)20-12-10-17(11-13-20)15-23(34)32-26-33-24(19-7-5-6-18(14-19)16-31)25(38-26)37-22-9-4-3-8-21(22)27(28,29)30/h3-14H,2,15H2,1H3,(H,32,33,34)
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n/an/a 13n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111584
PNG
(CHEMBL3605081)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3Cl)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)19-14-12-17(13-15-19)16-22(29)27-25-28-23(18-8-4-3-5-9-18)24(33-25)32-21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 13n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111678
PNG
(CHEMBL3605088)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-13-11-17(12-14-21)15-22(29)27-25-28-23(18-7-6-8-19(26)16-18)24(33-25)32-20-9-4-3-5-10-20/h3-14,16H,2,15H2,1H3,(H,27,28,29)
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n/an/a 13n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111588
PNG
(CHEMBL3605082)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)19-14-12-17(13-15-19)16-22(32)30-25-31-23(18-8-4-3-5-9-18)24(36-25)35-21-11-7-6-10-20(21)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 16n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50044146
PNG
(CHEMBL3314014)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(28)14-21(22)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111583
PNG
(CHEMBL3605092)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3Cl)C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(14-21(22)28)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111602
PNG
(CHEMBL3605085)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3)C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)21-14-8-17(9-15-21)16-22(32)30-25-31-23(18-6-4-3-5-7-18)24(36-25)35-20-12-10-19(11-13-20)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111610
PNG
(CHEMBL3605086)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(OC)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)22-15-9-18(10-16-22)17-23(29)27-26-28-24(19-7-5-4-6-8-19)25(34-26)33-21-13-11-20(32-2)12-14-21/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/a 20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111583
PNG
(CHEMBL3605092)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3Cl)C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(14-21(22)28)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 32n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111679
PNG
(CHEMBL3605089)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20ClF3N2O4S2/c1-2-38(34,35)19-12-10-16(11-13-19)14-22(33)31-25-32-23(17-6-5-7-18(27)15-17)24(37-25)36-21-9-4-3-8-20(21)26(28,29)30/h3-13,15H,2,14H2,1H3,(H,31,32,33)
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n/an/a 32n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111677
PNG
(CHEMBL3605087)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-10-12-19(26)13-11-18)24(33-25)32-20-6-4-3-5-7-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 40n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111680
PNG
(CHEMBL3605090)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H20F3N3O4S2/c1-2-39(35,36)20-12-10-17(11-13-20)15-23(34)32-26-33-24(19-7-5-6-18(14-19)16-31)25(38-26)37-22-9-4-3-8-21(22)27(28,29)30/h3-14H,2,15H2,1H3,(H,32,33,34)
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n/an/a 50n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111599
PNG
(CHEMBL3605083)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3OC)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)20-15-13-18(14-16-20)17-23(29)27-26-28-24(19-9-5-4-6-10-19)25(34-26)33-22-12-8-7-11-21(22)32-2/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/a 63n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111679
PNG
(CHEMBL3605089)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20ClF3N2O4S2/c1-2-38(34,35)19-12-10-16(11-13-19)14-22(33)31-25-32-23(17-6-5-7-18(27)15-17)24(37-25)36-21-9-4-3-8-20(21)26(28,29)30/h3-13,15H,2,14H2,1H3,(H,31,32,33)
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n/an/a 63n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111588
PNG
(CHEMBL3605082)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)19-14-12-17(13-15-19)16-22(32)30-25-31-23(18-8-4-3-5-9-18)24(36-25)35-21-11-7-6-10-20(21)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 79n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111584
PNG
(CHEMBL3605081)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3Cl)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)19-14-12-17(13-15-19)16-22(29)27-25-28-23(18-8-4-3-5-9-18)24(33-25)32-21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 100n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50044146
PNG
(CHEMBL3314014)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(28)14-21(22)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 158n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111602
PNG
(CHEMBL3605085)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3)C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)21-14-8-17(9-15-21)16-22(32)30-25-31-23(18-6-4-3-5-7-18)24(36-25)35-20-12-10-19(11-13-20)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 158n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111601
PNG
(CHEMBL3605084)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-6-4-3-5-7-18)24(33-25)32-20-12-10-19(26)11-13-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 158n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111684
PNG
(CHEMBL3605079)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)-c2ccccc2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
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n/an/a 158n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111678
PNG
(CHEMBL3605088)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-13-11-17(12-14-21)15-22(29)27-25-28-23(18-7-6-8-19(26)16-18)24(33-25)32-20-9-4-3-5-10-20/h3-14,16H,2,15H2,1H3,(H,27,28,29)
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n/an/a 200n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111680
PNG
(CHEMBL3605090)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H20F3N3O4S2/c1-2-39(35,36)20-12-10-17(11-13-20)15-23(34)32-26-33-24(19-7-5-6-18(14-19)16-31)25(38-26)37-22-9-4-3-8-21(22)27(28,29)30/h3-14H,2,15H2,1H3,(H,32,33,34)
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n/an/a 251n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111599
PNG
(CHEMBL3605083)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3OC)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)20-15-13-18(14-16-20)17-23(29)27-26-28-24(19-9-5-4-6-10-19)25(34-26)33-22-12-8-7-11-21(22)32-2/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/a 251n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111677
PNG
(CHEMBL3605087)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-10-12-19(26)13-11-18)24(33-25)32-20-6-4-3-5-7-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 251n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111610
PNG
(CHEMBL3605086)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(OC)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)22-15-9-18(10-16-22)17-23(29)27-26-28-24(19-7-5-4-6-8-19)25(34-26)33-21-13-11-20(32-2)12-14-21/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/a 316n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111583
PNG
(CHEMBL3605092)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3Cl)C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(14-21(22)28)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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n/an/a 398n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111581
PNG
(CHEMBL3605091)
Show SMILES OC(=O)C(F)(F)F.CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(CN(C)C)c2)cc1
Show InChI InChI=1S/C29H28F3N3O4S2.C2HF3O2/c1-4-41(37,38)22-14-12-19(13-15-22)17-25(36)33-28-34-26(21-9-7-8-20(16-21)18-35(2)3)27(40-28)39-24-11-6-5-10-23(24)29(30,31)32;3-2(4,5)1(6)7/h5-16H,4,17-18H2,1-3H3,(H,33,34,36);(H,6,7)
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n/an/a 398n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111602
PNG
(CHEMBL3605085)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(cc3)C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)21-14-8-17(9-15-21)16-22(32)30-25-31-23(18-6-4-3-5-7-18)24(36-25)35-20-12-10-19(11-13-20)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 631n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111588
PNG
(CHEMBL3605082)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21F3N2O4S2/c1-2-37(33,34)19-14-12-17(13-15-19)16-22(32)30-25-31-23(18-8-4-3-5-9-18)24(36-25)35-21-11-7-6-10-20(21)26(27,28)29/h3-15H,2,16H2,1H3,(H,30,31,32)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111581
PNG
(CHEMBL3605091)
Show SMILES OC(=O)C(F)(F)F.CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(CN(C)C)c2)cc1
Show InChI InChI=1S/C29H28F3N3O4S2.C2HF3O2/c1-4-41(37,38)22-14-12-19(13-15-22)17-25(36)33-28-34-26(21-9-7-8-20(16-21)18-35(2)3)27(40-28)39-24-11-6-5-10-23(24)29(30,31)32;3-2(4,5)1(6)7/h5-16H,4,17-18H2,1-3H3,(H,33,34,36);(H,6,7)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111681
PNG
(CHEMBL3605078)
Show SMILES CCc1sc(NC(=O)Cc2ccc(cc2)S(=O)(=O)CC)nc1-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N2O3S2/c1-3-18-20(16-12-14(22)7-10-17(16)23)25-21(29-18)24-19(26)11-13-5-8-15(9-6-13)30(27,28)4-2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25,26)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111683
PNG
(CHEMBL3605080)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)-c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O3S2/c1-2-32(29,30)21-15-13-18(14-16-21)17-22(28)26-25-27-23(19-9-5-3-6-10-19)24(31-25)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,26,27,28)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111601
PNG
(CHEMBL3605084)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-6-4-3-5-7-18)24(33-25)32-20-12-10-19(26)11-13-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111678
PNG
(CHEMBL3605088)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-13-11-17(12-14-21)15-22(29)27-25-28-23(18-7-6-8-19(26)16-18)24(33-25)32-20-9-4-3-5-10-20/h3-14,16H,2,15H2,1H3,(H,27,28,29)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111584
PNG
(CHEMBL3605081)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3Cl)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)19-14-12-17(13-15-19)16-22(29)27-25-28-23(18-8-4-3-5-9-18)24(33-25)32-21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111679
PNG
(CHEMBL3605089)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3C(F)(F)F)s2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20ClF3N2O4S2/c1-2-38(34,35)19-12-10-16(11-13-19)14-22(33)31-25-32-23(17-6-5-7-18(27)15-17)24(37-25)36-21-9-4-3-8-20(21)26(28,29)30/h3-13,15H,2,14H2,1H3,(H,31,32,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111682
PNG
(CHEMBL3605077)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(C)s2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C20H18Cl2N2O3S2/c1-3-29(26,27)15-7-4-13(5-8-15)10-18(25)23-20-24-19(12(2)28-20)16-11-14(21)6-9-17(16)22/h4-9,11H,3,10H2,1-2H3,(H,23,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111681
PNG
(CHEMBL3605078)
Show SMILES CCc1sc(NC(=O)Cc2ccc(cc2)S(=O)(=O)CC)nc1-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N2O3S2/c1-3-18-20(16-12-14(22)7-10-17(16)23)25-21(29-18)24-19(26)11-13-5-8-15(9-6-13)30(27,28)4-2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25,26)
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n/an/a 2.51E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111682
PNG
(CHEMBL3605077)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(C)s2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C20H18Cl2N2O3S2/c1-3-29(26,27)15-7-4-13(5-8-15)10-18(25)23-20-24-19(12(2)28-20)16-11-14(21)6-9-17(16)22/h4-9,11H,3,10H2,1-2H3,(H,23,24,25)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111677
PNG
(CHEMBL3605087)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3)s2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-10-12-19(26)13-11-18)24(33-25)32-20-6-4-3-5-7-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50111610
PNG
(CHEMBL3605086)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(OC)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)22-15-9-18(10-16-22)17-23(29)27-26-28-24(19-7-5-4-6-8-19)25(34-26)33-21-13-11-20(32-2)12-14-21/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/a<1.00E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111683
PNG
(CHEMBL3605080)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)-c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O3S2/c1-2-32(29,30)21-15-13-18(14-16-21)17-22(28)26-25-27-23(19-9-5-3-6-10-19)24(31-25)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,26,27,28)
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n/an/an/an/a 3.98E+3n/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as induction of europium-labeled SRC1 recruitment after 1 hr by dual FRET ana...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111599
PNG
(CHEMBL3605083)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccccc3OC)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N2O5S2/c1-3-35(30,31)20-15-13-18(14-16-20)17-23(29)27-26-28-24(19-9-5-4-6-10-19)25(34-26)33-22-12-8-7-11-21(22)32-2/h4-16H,3,17H2,1-2H3,(H,27,28,29)
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n/an/an/an/a 16n/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as induction of europium-labeled SRC1 recruitment after 1 hr by dual FRET ana...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50111684
PNG
(CHEMBL3605079)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)-c2ccccc2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
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n/an/an/an/a 3.16E+3n/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as induction of europium-labeled SRC1 recruitment after 1 hr by dual FRET ana...

Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%