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Compile Data Set for Download or QSAR

Found 2343 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma'   
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
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189904
PNG
(US9670201, 29 (S)-3-cyano-N-(1-methyl-3-(1-(tetrah...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)[C@@H]2CCCS2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F
PDB

KEGG

UniProtKB/SwissProt
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044152
PNG
(CHEMBL3314027)
Show SMILES Cc1ccc([C@@H](NC(=O)Cc2ccc3oc(cc3c2)C(N2CC(N)C2)c2ccncc2)c2ccccc2)c(C)c1
Show InChI InChI=1/C34H34N4O2/c1-22-8-10-29(23(2)16-22)33(25-6-4-3-5-7-25)37-32(39)18-24-9-11-30-27(17-24)19-31(40-30)34(38-20-28(35)21-38)26-12-14-36-15-13-26/h3-17,19,28,33-34H,18,20-21,35H2,1-2H3,(H,37,39)/t33-,34?/s2
PDB

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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044154
PNG
(CHEMBL3314025)
Show SMILES Cc1noc(C)c1COc1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1
Show InChI InChI=1/C28H26Cl2N2O3/c1-17-14-23(30)10-13-25(17)28(21-6-8-22(29)9-7-21)31-27(33)15-20-4-11-24(12-5-20)34-16-26-18(2)32-35-19(26)3/h4-14,28H,15-16H2,1-3H3,(H,31,33)
PDB

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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044151
PNG
(CHEMBL3314028)
Show SMILES Cc1noc(C)c1CN(CC(O)=O)c1ccc(CC(=O)NC(c2ccccc2)c2ccc(C)cc2)cc1
Show InChI InChI=1/C30H31N3O4/c1-20-9-13-25(14-10-20)30(24-7-5-4-6-8-24)31-28(34)17-23-11-15-26(16-12-23)33(19-29(35)36)18-27-21(2)32-37-22(27)3/h4-16,30H,17-19H2,1-3H3,(H,31,34)(H,35,36)
PDB

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Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044156
PNG
(CHEMBL3314023)
Show SMILES Cc1ccc(C(NC(=O)Cc2ccc(OCC(O)c3cccnc3C)cc2)c2ccccc2)c(C)c1
Show InChI InChI=1/C31H32N2O3/c1-21-11-16-27(22(2)18-21)31(25-8-5-4-6-9-25)33-30(35)19-24-12-14-26(15-13-24)36-20-29(34)28-10-7-17-32-23(28)3/h4-18,29,31,34H,19-20H2,1-3H3,(H,33,35)
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Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044153
PNG
(CHEMBL3314026)
Show SMILES CC(C)CCC(NC(=O)Cc1ccc2oc(cc2c1)C(O)c1c(C)noc1C)c1ncc(C)cc1C
Show InChI InChI=1/C29H35N3O4/c1-16(2)7-9-23(28-18(4)11-17(3)15-30-28)31-26(33)13-21-8-10-24-22(12-21)14-25(35-24)29(34)27-19(5)32-36-20(27)6/h8,10-12,14-16,23,29,34H,7,9,13H2,1-6H3,(H,31,33)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM190325
PNG
(US9670201, 81 3-cyano-N-(3-((3R,4R)-1-(cyclopentan...)
Show SMILES C[C@H]1CN(CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(=O)C1CCCC1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189884
PNG
(US9670201, 11 4-chloro-3-cyano-N-(3-(1-isobutyrylp...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3ccc(Cl)c(c3)C#N)c(c12)C(F)(F)F
PDB

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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256357
PNG
(US9487490, 4E)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O
Show InChI InChI=1/C27H23ClF3N3O5/c1-39-17-12-33(13-17)24(35)16-9-10-18-21(11-16)34(32-23(18)14-5-7-15(8-6-14)26(37)38)25(36)22-19(27(29,30)31)3-2-4-20(22)28/h2-5,9-11,15,17H,6-8,12-13H2,1H3,(H,37,38)
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256393
PNG
(US9487490, 2B)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C3CC3)c2c1)C1=CC[C@H](CC1)C(O)=O
Show InChI InChI=1/C29H28ClN3O5/c1-38-20-14-32(15-20)27(34)19-11-12-22-24(13-19)33(31-26(22)17-7-9-18(10-8-17)29(36)37)28(35)25-21(16-5-6-16)3-2-4-23(25)30/h2-4,7,11-13,16,18,20H,5-6,8-10,14-15H2,1H3,(H,36,37)/t18-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256349
PNG
(US9487490, 2A)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C3CC3)c2c1)C1=CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C29H28ClN3O5/c1-38-20-14-32(15-20)27(34)19-11-12-22-24(13-19)33(31-26(22)17-7-9-18(10-8-17)29(36)37)28(35)25-21(16-5-6-16)3-2-4-23(25)30/h2-4,7,11-13,16,18,20H,5-6,8-10,14-15H2,1H3,(H,36,37)/t18-/s2
PDB

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US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256382
PNG
(US9487490, 6A)
Show SMILES OC1C=C(CCC1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1/C22H15ClF4N2O4/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)29-15-6-2-5-14(24)18(15)19(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-6,9,11,16,30H,7-8H2,(H,32,33)
PDB

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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM190322
PNG
(US9670201, 78 3-cyano-N-(3-((1R,5S,8r)-3-isobutyry...)
Show SMILES COc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3C4CC[C@H]3CN(C4)C(=O)C(C)C)c2c1C(F)(F)F
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n/an/a 2.10n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50058935
PNG
(CHEMBL3358455 | US9290476, 79C)
Show SMILES COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)C(F)(F)F)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
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n/an/a 2.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay


ACS Med Chem Lett 5: 844-5 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM190346
PNG
(US9670201, 95 3-cyano-N-(3-((2S,4R)-1-isobutyryl-2...)
Show SMILES CC(C)C(=O)N1CC[C@H](C[C@@H]1C)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189895
PNG
(US9670201, 22 (S)-3-cyano-N-(1-methyl-4-(trifluoro...)
Show SMILES C[C@H](C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(C)(C)C
PDB

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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189905
PNG
(US9670201, 30 (R)-3-cyano-4-methoxy-N-(1-methyl-4-...)
Show SMILES COc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)[C@H](C)C(C)(C)C)c2c1C(F)(F)F
PDB

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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256376
PNG
(US9487490, 4X)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C(=O)N1CC(F)C1
Show InChI InChI=1/C26H20ClF4N3O4/c27-19-3-1-2-18(26(29,30)31)21(19)24(36)34-20-10-15(23(35)33-11-16(28)12-33)8-9-17(20)22(32-34)13-4-6-14(7-5-13)25(37)38/h1-4,8-10,14,16H,5-7,11-12H2,(H,37,38)
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50446290
PNG
(CHEMBL3109228)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccccc4)ccc3c2)cc1
Show InChI InChI=1S/C26H26N2O3S/c1-2-32(30,31)24-11-8-21(9-12-24)18-26(29)27-23-10-13-25-22(19-23)15-17-28(25)16-14-20-6-4-3-5-7-20/h3-13,15,17,19H,2,14,16,18H2,1H3,(H,27,29)
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TBA

Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256366
PNG
(US9487490, 4N)
Show SMILES CN1CCN(CC1=O)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O
Show InChI InChI=1/C28H24ClF3N4O5/c1-34-11-12-35(14-22(34)37)25(38)17-9-10-18-21(13-17)36(33-24(18)15-5-7-16(8-6-15)27(40)41)26(39)23-19(28(30,31)32)3-2-4-20(23)29/h2-5,9-10,13,16H,6-8,11-12,14H2,1H3,(H,40,41)
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256361
PNG
(US9487490, 4I)
Show SMILES COC1CCN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O
Show InChI InChI=1/C28H25ClF3N3O5/c1-40-18-11-12-34(14-18)25(36)17-9-10-19-22(13-17)35(33-24(19)15-5-7-16(8-6-15)27(38)39)26(37)23-20(28(30,31)32)3-2-4-21(23)29/h2-5,9-10,13,16,18H,6-8,11-12,14H2,1H3,(H,38,39)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256375
PNG
(US9487490, 4W)
Show SMILES OC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O
Show InChI InChI=1/C26H21ClF3N3O5/c27-19-3-1-2-18(26(28,29)30)21(19)24(36)33-20-10-15(23(35)32-11-16(34)12-32)8-9-17(20)22(31-33)13-4-6-14(7-5-13)25(37)38/h1-4,8-10,14,16,34H,5-7,11-12H2,(H,37,38)
PDB

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US Patent
n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50105928
PNG
(CHEMBL3598047)
Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1C(C)C
Show InChI InChI=1/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/i4D3
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n/an/a 3n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50108782
PNG
(CHEMBL3596639)
Show SMILES CN(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CCCCC1)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50108775
PNG
(CHEMBL3596638)
Show SMILES CCN(CC)c1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044255
PNG
(CHEMBL3314016)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H19ClF3NO4S/c1-2-33(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-18(20(24)14-16)19-5-3-4-6-21(19)32-23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)
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n/an/a 3.20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189874
PNG
(US9670201, 3 3-cyano-N-(3-(1-(cyclopentanecarbonyl...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2c(c(NC(=O)c3ccc(F)c(c3)C#N)cnc12)C(F)(F)F
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50106011
PNG
(CHEMBL3598077)
Show SMILES CC(C)c1nc(NC(C)=O)sc1-c1cnc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CCCCC1
Show InChI InChI=1S/C26H29ClFN5O2S/c1-15(2)22-23(36-26(31-22)30-16(3)34)17-13-20(33-11-6-5-7-12-33)24(29-14-17)32(4)25(35)21-18(27)9-8-10-19(21)28/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,30,31,34)
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n/an/a 3.20n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50112365
PNG
(CHEMBL3609409)
Show SMILES NS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C21H15Cl2F3N2O4S/c22-16-10-13(28-19(29)9-12-5-7-14(8-6-12)33(27,30)31)11-17(23)20(16)15-3-1-2-4-18(15)32-21(24,25)26/h1-8,10-11H,9H2,(H,28,29)(H2,27,30,31)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50044254
PNG
(CHEMBL3314017)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)F)cc1
Show InChI InChI=1S/C23H19Cl2F2NO4S/c1-2-33(30,31)16-9-7-14(8-10-16)11-21(29)28-15-12-18(24)22(19(25)13-15)17-5-3-4-6-20(17)32-23(26)27/h3-10,12-13,23H,2,11H2,1H3,(H,28,29)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50105992
PNG
(CHEMBL3598061)
Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)CO)nn1C(C)C
Show InChI InChI=1/C27H29ClFN5O3/c1-15(2)34-22(11-24(31-34)30-25(36)14-35)16-7-8-21(23(10-16)33-12-17-9-18(17)13-33)32(3)27(37)26-19(28)5-4-6-20(26)29/h4-8,10-11,15,17-18,35H,9,12-14H2,1-3H3,(H,30,31,36)/i3D3
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n/an/a 3.30n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50105981
PNG
(CHEMBL3598052)
Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1C(C)C
Show InChI InChI=1/C27H29Cl2N5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/i4D3
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n/an/a 3.40n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189882
PNG
(US9670201, 10 3-chloro-N-(3-(1-isobutyrylpiperidin...)
Show SMILES COc1ccc(cc1Cl)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C(C)C)c2c1C(F)(F)F
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189891
PNG
(US9670201, 18 3-cyano-N-(3-(1-(2-cyclobutylacetyl)...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)CC2CCC2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F
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n/an/a 3.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50105930
PNG
(CHEMBL3598049)
Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CCCCC1)-c1cc(NC(C)=O)nn1C(C)C
Show InChI InChI=1S/C27H31ClFN5O2/c1-17(2)34-23(16-25(31-34)30-18(3)35)19-11-12-22(24(15-19)33-13-6-5-7-14-33)32(4)27(36)26-20(28)9-8-10-21(26)29/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,30,31,35)/i4D3
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n/an/a 3.80n/an/an/an/an/an/a



Biogen

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189888
PNG
(US9670201, 15 3-cyano-N-(1-methyl-3-(1-(3-methylbu...)
Show SMILES CC(C)CC(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189873
PNG
(US9670201, 2 3-cyano-N-(3-(1-(cyclopentanecarbonyl...)
Show SMILES Cc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1C(F)(F)F
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256381
PNG
(US9487490, 5A)
Show SMILES OC(=O)C1CCC(=CC1)c1cn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1/C23H16ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)29-11-14(19-17(25)5-2-6-18(19)29)12-7-9-13(10-8-12)22(31)32/h1-7,11,13H,8-10H2,(H,31,32)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
Retinoid-related orphan receptor-gamma (RORgT)


(Homo sapiens (Human))
BDBM256350
PNG
(US9487490, 2C)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C3CC3)c2c1)C1=CC[C@@](C)(CC1)C(O)=O
Show InChI InChI=1/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/s2
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50132477
PNG
(CHEMBL3632716)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)CC1COC1
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n/an/a 4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50112370
PNG
(CHEMBL3609404)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C27H22F3N3O4S/c1-2-38(35,36)21-10-7-18(8-11-21)13-26(34)33-20-9-12-22(24(14-20)19-15-31-17-32-16-19)23-5-3-4-6-25(23)37-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50112368
PNG
(CHEMBL3609406)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C24H21ClF3NO4S/c1-3-34(31,32)18-10-8-16(9-11-18)13-22(30)29-17-12-15(2)23(20(25)14-17)19-6-4-5-7-21(19)33-24(26,27)28/h4-12,14H,3,13H2,1-2H3,(H,29,30)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50112367
PNG
(CHEMBL3609407)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)11-21(30)29-15-12-18(24)22(19(25)13-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-10,12-13H,2,11H2,1H3,(H,29,30)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50112363
PNG
(CHEMBL3609411)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccc(F)cc2C#N)cc1
Show InChI InChI=1S/C23H17Cl2FN2O3S/c1-2-32(30,31)18-6-3-14(4-7-18)9-22(29)28-17-11-20(24)23(21(25)12-17)19-8-5-16(26)10-15(19)13-27/h3-8,10-12H,2,9H2,1H3,(H,28,29)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50446288
PNG
(CHEMBL3109230)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccc(Cl)cc4)ccc3c2)cc1
Show InChI InChI=1S/C26H25ClN2O3S/c1-2-33(31,32)24-10-5-20(6-11-24)17-26(30)28-23-9-12-25-21(18-23)14-16-29(25)15-13-19-3-7-22(27)8-4-19/h3-12,14,16,18H,2,13,15,17H2,1H3,(H,28,30)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


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Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50446284
PNG
(CHEMBL3109234)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4cccc(c4)C(F)(F)F)ccc3c2)cc1
Show InChI InChI=1S/C27H25F3N2O3S/c1-2-36(34,35)24-9-6-20(7-10-24)17-26(33)31-23-8-11-25-21(18-23)13-15-32(25)14-12-19-4-3-5-22(16-19)27(28,29)30/h3-11,13,15-16,18H,2,12,14,17H2,1H3,(H,31,33)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM197904
PNG
(US9216988, 174)
Show SMILES CC(C)CN(Cc1ccc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)cc1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1/C26H36N2O5S2/c1-20(2)17-27(35(31,32)19-22-7-5-4-6-8-22)18-21-9-13-25(14-10-21)33-26-15-23-11-12-24(16-26)28(23)34(3,29)30/h4-10,13-14,20,23-24,26H,11-12,15-19H2,1-3H3/t23-,24+,26+
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n/an/a 4n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash bu...


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More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM190324
PNG
(US9670201, 80 3-cyano-N-(3-((3R,4R)-1-isobutyryl-3...)
Show SMILES CC(C)C(=O)N1CC[C@H]([C@@H](C)C1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
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n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


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More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189913
PNG
(US9670201, 36 N-(3-(1-((1S,2R,4R)-bicyclo[2.2.1]he...)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3C[C@@H]4CCC3C4)c12
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM189918
PNG
(US9670201, 41 (R)-5-chloro-N-(1,4-dimethyl-3-(1-(2...)
Show SMILES C[C@@H](C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cc(Cl)ccc3F)c(C)c12)C(C)(C)C
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well pl...


Citation and Details
More data for this
Ligand-Target Pair
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