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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'raffin' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461084
PNG
(CHEMBL4225088)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
Show InChI InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461063
PNG
(CHEMBL4226803 | US10457637, Compound 8)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m0/s1
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of antiCD-28 antibody stimulated IL-17A production after 4 days by ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM419139
PNG
(BDBM50461078 | N-(4-ethylphenyl)-N- isobutyl-3- me...)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of antiCD-28 antibody stimulated IL-17A production after 4 days by ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461063
PNG
(CHEMBL4226803 | US10457637, Compound 8)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m0/s1
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461074
PNG
(CHEMBL4227729 | US10457637, Compound 52)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(NCC2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O4S2/c1-5-20-6-8-22(9-7-20)28(18-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)27-17-21-12-14-32-15-13-21/h6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203462
PNG
(CHEMBL3931161)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H17ClF3N3O4/c1-30(2)22(32)14-8-11-19-16(12-14)21(29-31(19)15-9-6-13(7-10-15)23(33)34)35-20-17(24(26,27)28)4-3-5-18(20)25/h3-12H,1-2H3,(H,33,34)
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Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461075
PNG
(CHEMBL4225072 | US10457637, Compound 55)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(NCC2(C)CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C26H39N3O4S2/c1-6-21-7-9-22(10-8-21)29(18-20(2)3)35(31,32)23-11-12-24(25(17-23)34(5,27)30)28-19-26(4)13-15-33-16-14-26/h7-12,17,20,27-28H,6,13-16,18-19H2,1-5H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461086
PNG
(CHEMBL4228152)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CC(N)=O)c1
Show InChI InChI=1S/C26H36N2O5S/c1-4-20-5-7-23(8-6-20)28(17-19(2)3)34(30,31)24-9-10-25(22(15-24)16-26(27)29)33-18-21-11-13-32-14-12-21/h5-10,15,19,21H,4,11-14,16-18H2,1-3H3,(H2,27,29)
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203462
PNG
(CHEMBL3931161)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H17ClF3N3O4/c1-30(2)22(32)14-8-11-19-16(12-14)21(29-31(19)15-9-6-13(7-10-15)23(33)34)35-20-17(24(26,27)28)4-3-5-18(20)25/h3-12H,1-2H3,(H,33,34)
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Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL-17A release after 4 days by HTRF assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203506
PNG
(CHEMBL3977048)
Show SMILES Cc1noc(C)c1[C@H](O)c1cc2cc(CC(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3C)ccc2o1
Show InChI InChI=1S/C31H30N2O4/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)32-28(34)16-22-11-13-26-24(15-22)17-27(36-26)31(35)29-20(3)33-37-21(29)4/h5-15,17,30-31,35H,16H2,1-4H3,(H,32,34)/t30-,31+/m0/s1
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Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461083
PNG
(CHEMBL4225889 | US10457637, Compound 62)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(NCC2(F)CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H36FN3O4S2/c1-5-20-6-8-21(9-7-20)29(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,27)30)28-18-25(26)12-14-33-15-13-25/h6-11,16,19,27-28H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM419139
PNG
(BDBM50461078 | N-(4-ethylphenyl)-N- isobutyl-3- me...)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461085
PNG
(CHEMBL4228331)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203497
PNG
(CHEMBL3924898)
Show SMILES CN(C)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H17Cl2N3O4/c1-28(2)22(30)15-10-11-16-19(12-15)29(23(31)20-17(25)4-3-5-18(20)26)27-21(16)13-6-8-14(9-7-13)24(32)33/h3-12H,1-2H3,(H,32,33)
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Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203542
PNG
(CHEMBL3218921)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28)
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Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461066
PNG
(CHEMBL4228566 | US10457637, Compound 53)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(N(C)CC2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28(4)19-22-13-15-33-16-14-22/h7-12,17,20,22,27H,6,13-16,18-19H2,1-5H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461064
PNG
(CHEMBL4228932)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CC#N)c1
Show InChI InChI=1S/C26H34N2O4S/c1-4-21-5-7-24(8-6-21)28(18-20(2)3)33(29,30)25-9-10-26(23(17-25)11-14-27)32-19-22-12-15-31-16-13-22/h5-10,17,20,22H,4,11-13,15-16,18-19H2,1-3H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(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 80n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461065
PNG
(CHEMBL4225020 | US10457637, Compound 18)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)S(=N)(=O)CC
Show InChI InChI=1S/C26H38N2O5S2/c1-5-21-7-9-23(10-8-21)28(18-20(3)4)35(30,31)24-11-12-25(26(17-24)34(27,29)6-2)33-19-22-13-15-32-16-14-22/h7-12,17,20,22,27H,5-6,13-16,18-19H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461076
PNG
(CHEMBL4227214 | US10457637, Compound 124)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(NCC2(CC)CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C27H41N3O4S2/c1-6-22-8-10-23(11-9-22)30(19-21(3)4)36(32,33)24-12-13-25(26(18-24)35(5,28)31)29-20-27(7-2)14-16-34-17-15-27/h8-13,18,21,28-29H,6-7,14-17,19-20H2,1-5H3
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n/an/a 86n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203513
PNG
(CHEMBL3913238)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2cccc(F)c12
Show InChI InChI=1S/C20H11Cl2FN2O3/c21-14-4-2-5-15(22)18(14)28-19-13-3-1-6-16(23)17(13)25(24-19)12-9-7-11(8-10-12)20(26)27/h1-10H,(H,26,27)
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n/an/a 88n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461069
PNG
(CHEMBL4228522 | US10457637, Compound 66)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C24H34N2O6S2/c1-4-19-5-7-21(8-6-19)26(16-18(2)3)34(29,30)22-9-10-23(24(15-22)33(25,27)28)32-17-20-11-13-31-14-12-20/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3,(H2,25,27,28)
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461067
PNG
(CHEMBL4224870)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S+](C)[O-]
Show InChI InChI=1S/C25H35NO5S2/c1-5-20-6-8-22(9-7-20)26(17-19(2)3)33(28,29)23-10-11-24(25(16-23)32(4)27)31-18-21-12-14-30-15-13-21/h6-11,16,19,21H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203493
PNG
(CHEMBL3912204)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(C)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20ClN3O4/c1-14-5-4-6-19(25)21(14)32-22-18-13-16(23(29)27(2)3)9-12-20(18)28(26-22)17-10-7-15(8-11-17)24(30)31/h4-13H,1-3H3,(H,30,31)
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n/an/a 120n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203508
PNG
(CHEMBL3968165)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H12Cl2N2O3/c21-15-5-3-6-16(22)18(15)27-19-14-4-1-2-7-17(14)24(23-19)13-10-8-12(9-11-13)20(25)26/h1-11H,(H,25,26)
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n/an/a 140n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203493
PNG
(CHEMBL3912204)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(C)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20ClN3O4/c1-14-5-4-6-19(25)21(14)32-22-18-13-16(23(29)27(2)3)9-12-20(18)28(26-22)17-10-7-15(8-11-17)24(30)31/h4-13H,1-3H3,(H,30,31)
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n/an/a 150n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL-17A release after 4 days by HTRF assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461068
PNG
(CHEMBL4228069 | US10457637, Compound 24)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C25H35NO6S2/c1-5-20-6-8-22(9-7-20)26(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,27)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461087
PNG
(CHEMBL4226731 | US10457637, Compound 92)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(NCC2(O)CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O5S2/c1-5-20-6-8-21(9-7-20)28(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,26)30)27-18-25(29)12-14-33-15-13-25/h6-11,16,19,26-27,29H,5,12-15,17-18H2,1-4H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203541
PNG
(CHEMBL3948265)
Show SMILES OC(=O)c1ccc(c(F)c1)-n1nc(Oc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H11Cl2FN2O3/c21-13-5-3-6-14(22)18(13)28-19-12-4-1-2-7-16(12)25(24-19)17-9-8-11(20(26)27)10-15(17)23/h1-10H,(H,26,27)
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n/an/a 240n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203459
PNG
(CHEMBL3894222)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2c(F)cccc12
Show InChI InChI=1S/C20H11Cl2FN2O3/c21-13-3-1-4-14(22)18(13)28-19-17-15(23)5-2-6-16(17)25(24-19)12-9-7-11(8-10-12)20(26)27/h1-10H,(H,26,27)
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n/an/a 260n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461070
PNG
(CHEMBL4227173 | US10457637, Compound 2)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)S(C)(=O)=NC
Show InChI InChI=1S/C26H38N2O5S2/c1-6-21-7-9-23(10-8-21)28(18-20(2)3)35(30,31)24-11-12-25(26(17-24)34(5,29)27-4)33-19-22-13-15-32-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3
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n/an/a 290n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203496
PNG
(CHEMBL3929577)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H17Cl2N3O4/c1-27(2)22(29)14-8-11-19-16(12-14)21(32-20-17(24)4-3-5-18(20)25)26-28(19)15-9-6-13(7-10-15)23(30)31/h3-12H,1-2H3,(H,30,31)
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n/an/a 300n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203465
PNG
(CHEMBL3929358)
Show SMILES OC(=O)c1cc(F)c(c(F)c1)-n1nc(Oc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H10Cl2F2N2O3/c21-12-5-3-6-13(22)18(12)29-19-11-4-1-2-7-16(11)26(25-19)17-14(23)8-10(20(27)28)9-15(17)24/h1-9H,(H,27,28)
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n/an/a 310n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461088
PNG
(CHEMBL4227798 | US10457637, Compound 81)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(N[C@@H](C)C2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-19(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28-20(4)22-13-15-33-16-14-22/h7-12,17,19-20,22,27-28H,6,13-16,18H2,1-5H3/t20-,34?/m0/s1
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203546
PNG
(CHEMBL3920663)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Sc3c(C)cccc3C)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23N3O3S/c1-15-6-5-7-16(2)22(15)32-23-20-14-18(24(29)27(3)4)10-13-21(20)28(26-23)19-11-8-17(9-12-19)25(30)31/h5-14H,1-4H3,(H,30,31)
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n/an/a 370n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461080
PNG
(CHEMBL4226601)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)cc1
Show InChI InChI=1S/C24H33NO4S/c1-4-20-5-7-22(8-6-20)25(17-19(2)3)30(26,27)24-11-9-23(10-12-24)29-18-21-13-15-28-16-14-21/h5-12,19,21H,4,13-18H2,1-3H3
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Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461079
PNG
(CHEMBL4227543 | US10457637, Compound 65)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(CCN2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O4S2/c1-5-21-6-9-23(10-7-21)28(19-20(2)3)34(30,31)24-11-8-22(25(18-24)33(4,26)29)12-13-27-14-16-32-17-15-27/h6-11,18,20,26H,5,12-17,19H2,1-4H3
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n/an/a 490n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203487
PNG
(CHEMBL3961289)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Sc3c(Cl)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H17Cl2N3O3S/c1-27(2)22(29)14-8-11-19-16(12-14)21(32-20-17(24)4-3-5-18(20)25)26-28(19)15-9-6-13(7-10-15)23(30)31/h3-12H,1-2H3,(H,30,31)
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n/an/a 590n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461082
PNG
(CHEMBL4226691 | US10457637, Compound 63)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(N2CCN(CC2)C(C)=O)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H36N4O4S2/c1-6-21-7-9-22(10-8-21)29(18-19(2)3)35(32,33)23-11-12-24(25(17-23)34(5,26)31)28-15-13-27(14-16-28)20(4)30/h7-12,17,19,26H,6,13-16,18H2,1-5H3
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n/an/a 610n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461077
PNG
(CHEMBL4228981 | US10457637, Compound 60)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(N[C@H](C)C2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-19(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28-20(4)22-13-15-33-16-14-22/h7-12,17,19-20,22,27-28H,6,13-16,18H2,1-5H3/t20-,34?/m1/s1
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n/an/a 690n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203463
PNG
(CHEMBL3979349)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Sc2c(Cl)cccc2Cl)c2cc(ccc12)C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C24H15Cl2F2N3O3S/c25-17-2-1-3-18(26)20(17)35-21-16-10-14(22(32)30-11-24(27,28)12-30)6-9-19(16)31(29-21)15-7-4-13(5-8-15)23(33)34/h1-10H,11-12H2,(H,33,34)
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n/an/a 720n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50203459
PNG
(CHEMBL3894222)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2c(F)cccc12
Show InChI InChI=1S/C20H11Cl2FN2O3/c21-13-3-1-4-14(22)18(13)28-19-17-15(23)5-2-6-16(17)25(24-19)12-9-7-11(8-10-12)20(26)27/h1-10H,(H,26,27)
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n/an/a 800n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assa...


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203544
PNG
(CHEMBL3928131)
Show SMILES Cc1cccc2n(nc(Oc3c(Cl)cccc3Cl)c12)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C21H14Cl2N2O3/c1-12-4-2-7-17-18(12)20(28-19-15(22)5-3-6-16(19)23)24-25(17)14-10-8-13(9-11-14)21(26)27/h2-11H,1H3,(H,26,27)
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n/an/a 820n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50203544
PNG
(CHEMBL3928131)
Show SMILES Cc1cccc2n(nc(Oc3c(Cl)cccc3Cl)c12)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C21H14Cl2N2O3/c1-12-4-2-7-17-18(12)20(28-19-15(22)5-3-6-16(19)23)24-25(17)14-10-8-13(9-11-14)21(26)27/h2-11H,1H3,(H,26,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assa...


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203516
PNG
(CHEMBL3967961)
Show SMILES OC(=O)c1ccc(nc1)-n1nc(Oc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C19H11Cl2N3O3/c20-13-5-3-6-14(21)17(13)27-18-12-4-1-2-7-15(12)24(23-18)16-9-8-11(10-22-16)19(25)26/h1-10H,(H,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50461081
PNG
(CHEMBL4228045 | US10457637, Compound 42)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OC2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C24H34N2O5S2/c1-5-19-6-8-20(9-7-19)26(17-18(2)3)33(28,29)22-10-11-23(24(16-22)32(4,25)27)31-21-12-14-30-15-13-21/h6-11,16,18,21,25H,5,12-15,17H2,1-4H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203490
PNG
(CHEMBL3905660)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Sc2c(Cl)cccc2Cl)c2cc(ccc12)C(=O)N1CCC1
Show InChI InChI=1S/C24H17Cl2N3O3S/c25-18-3-1-4-19(26)21(18)33-22-17-13-15(23(30)28-11-2-12-28)7-10-20(17)29(27-22)16-8-5-14(6-9-16)24(31)32/h1,3-10,13H,2,11-12H2,(H,31,32)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50203504
PNG
(CHEMBL3938404)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2cccnc12
Show InChI InChI=1S/C19H11Cl2N3O3/c20-14-4-1-5-15(21)16(14)27-18-13-3-2-10-22-17(13)24(23-18)12-8-6-11(7-9-12)19(25)26/h1-10H,(H,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50203542
PNG
(CHEMBL3218921)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assa...


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50203508
PNG
(CHEMBL3968165)
Show SMILES OC(=O)c1ccc(cc1)-n1nc(Oc2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H12Cl2N2O3/c21-15-5-3-6-16(22)18(15)27-19-14-4-1-2-7-17(14)24(23-19)13-10-8-12(9-11-13)20(25)26/h1-11H,(H,25,26)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Galderma R & D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assa...


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
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