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PubMed code 26819660

Compile data set for download or QSAR
Found 82 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50153597
PNG
(CHEMBL3775807)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18-,19+,21-,22-,23-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50153596
PNG
(CHEMBL3775765)
Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50153598
PNG
(CHEMBL3775828)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19+
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n/an/a 5.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50153595
PNG
(CHEMBL3775930)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1ccc(C)cc1C
Show InChI InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated with substrate for 5 mins followed by NADPH addition me...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate preincubated with substrate for 5 mins followed by NADPH addition m...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated with substrate for 5 mins followed by NADPH addition measure...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated with substrate for 5 mins followed by NADPH addition measured...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with substrate for 5 mins followed by NADPH addition measur...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Mus musculus)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse LXRalpha


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human VDR


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human SF-1 receptor


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153596
PNG
(CHEMBL3775765)
Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153645
PNG
(CHEMBL3774888)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1
Show InChI InChI=1S/C25H26N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h3-14H,2,15-18H2,1H3,(H,26,30)
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n/an/an/an/a 2.50E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153646
PNG
(CHEMBL3775781)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28)
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n/an/an/an/a 960n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153650
PNG
(CHEMBL3774648)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
Show InChI InChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31)
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n/an/an/an/a 920n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153598
PNG
(CHEMBL3775828)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19+
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n/an/an/an/a 140n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153603
PNG
(CHEMBL3774992)
Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(O)CC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C26H26N4O2/c1-2-30-25(20-14-18-9-3-4-10-19(18)15-20)28-29-26(30)23(31)16-24(32)27-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20,23,31H,2,14-16H2,1H3,(H,27,32)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153607
PNG
(CHEMBL3775499)
Show SMILES CCn1c(CCC(C)C)nnc1CCC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H28N4O/c1-4-26-20(13-12-16(2)3)24-25-21(26)14-15-22(27)23-19-11-7-9-17-8-5-6-10-18(17)19/h5-11,16H,4,12-15H2,1-3H3,(H,23,27)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153645
PNG
(CHEMBL3774888)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1
Show InChI InChI=1S/C25H26N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h3-14H,2,15-18H2,1H3,(H,26,30)
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n/an/an/an/a 630n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153651
PNG
(CHEMBL3775385)
Show SMILES CCC(C)CCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C22H32N4O/c1-5-15(2)7-11-20-24-25-21(26(20)18-8-9-18)12-13-22(27)23-19-10-6-16(3)14-17(19)4/h6,10,14-15,18H,5,7-9,11-13H2,1-4H3,(H,23,27)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153656
PNG
(CHEMBL3775304)
Show SMILES CC(C)C[C@H]1C[C@@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19-
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n/an/an/an/a 53n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153657
PNG
(CHEMBL3775607)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CCN(C)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C28H41N5O/c1-17(2)12-20-14-21(15-20)26-30-31-27(33(26)22-7-8-22)23-10-11-32(5)16-24(23)28(34)29-25-9-6-18(3)13-19(25)4/h6,9,13,17,20-24H,7-8,10-12,14-16H2,1-5H3,(H,29,34)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a 290n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human FXR


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RXRalpha


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153601
PNG
(CHEMBL3775184)
Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(C)CC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C27H28N4O/c1-3-31-26(29-30-27(31)22-16-20-10-4-5-11-21(20)17-22)18(2)15-25(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153595
PNG
(CHEMBL3775930)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1ccc(C)cc1C
Show InChI InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28)
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n/an/an/an/a 900n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153652
PNG
(CHEMBL3774985)
Show SMILES CC(C)CCCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C22H32N4O/c1-15(2)6-5-7-20-24-25-21(26(20)18-9-10-18)12-13-22(27)23-19-11-8-16(3)14-17(19)4/h8,11,14-15,18H,5-7,9-10,12-13H2,1-4H3,(H,23,27)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a 34n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153601
PNG
(CHEMBL3775184)
Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(C)CC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C27H28N4O/c1-3-31-26(29-30-27(31)22-16-20-10-4-5-11-21(20)17-22)18(2)15-25(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 1.10E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153605
PNG
(CHEMBL3774702)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CC1CCCCC1
Show InChI InChI=1S/C24H30N4O/c1-2-28-22(26-27-23(28)17-18-9-4-3-5-10-18)15-16-24(29)25-21-14-8-12-19-11-6-7-13-20(19)21/h6-8,11-14,18H,2-5,9-10,15-17H2,1H3,(H,25,29)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153606
PNG
(CHEMBL3775900)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
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n/an/an/an/a 300n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153595
PNG
(CHEMBL3775930)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1ccc(C)cc1C
Show InChI InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28)
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n/an/an/an/a 600n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153650
PNG
(CHEMBL3774648)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
Show InChI InChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31)
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n/an/an/an/a 500n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a 29n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RARbeta


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RARalpha


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153647
PNG
(CHEMBL3774416)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C23H34N4O/c1-4-27-21(11-10-19-8-6-5-7-9-19)25-26-22(27)12-13-23(28)24-20-15-17(2)14-18(3)16-20/h14-16,19H,4-13H2,1-3H3,(H,24,28)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153648
PNG
(CHEMBL3774668)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
Show InChI InChI=1S/C24H34N4O/c1-17-8-12-21(18(2)16-17)25-24(29)15-14-23-27-26-22(28(23)20-10-11-20)13-9-19-6-4-3-5-7-19/h8,12,16,19-20H,3-7,9-11,13-15H2,1-2H3,(H,25,29)
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n/an/an/an/a 980n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153655
PNG
(CHEMBL3775227)
Show SMILES CC(C)Cc1cc(no1)-c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C23H29N5O2/c1-14(2)11-18-13-20(27-30-18)23-26-25-21(28(23)17-6-7-17)9-10-22(29)24-19-8-5-15(3)12-16(19)4/h5,8,12-14,17H,6-7,9-11H2,1-4H3,(H,24,29)
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n/an/an/an/a 450n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153655
PNG
(CHEMBL3775227)
Show SMILES CC(C)Cc1cc(no1)-c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C23H29N5O2/c1-14(2)11-18-13-20(27-30-18)23-26-25-21(28(23)17-6-7-17)9-10-22(29)24-19-8-5-15(3)12-16(19)4/h5,8,12-14,17H,6-7,9-11H2,1-4H3,(H,24,29)
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n/an/an/an/a 54n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153597
PNG
(CHEMBL3775807)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18-,19+,21-,22-,23-/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PPARgamma


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PPARalpha


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Glucocorticoid


(MOUSE)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse GR


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153605
PNG
(CHEMBL3774702)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CC1CCCCC1
Show InChI InChI=1S/C24H30N4O/c1-2-28-22(26-27-23(28)17-18-9-4-3-5-10-18)15-16-24(29)25-21-14-8-12-19-11-6-7-13-20(19)21/h6-8,11-14,18H,2-5,9-10,15-17H2,1H3,(H,25,29)
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n/an/an/an/a 1.40E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153649
PNG
(CHEMBL3775324)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CCC2)c(C)c1
Show InChI InChI=1S/C25H36N4O/c1-18-11-13-22(19(2)17-18)26-25(30)16-15-24-28-27-23(29(24)21-9-6-10-21)14-12-20-7-4-3-5-8-20/h11,13,17,20-21H,3-10,12,14-16H2,1-2H3,(H,26,30)
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n/an/an/an/a 9.50E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153651
PNG
(CHEMBL3775385)
Show SMILES CCC(C)CCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C22H32N4O/c1-5-15(2)7-11-20-24-25-21(26(20)18-8-9-18)12-13-22(27)23-19-10-6-16(3)14-17(19)4/h6,10,14-15,18H,5,7-9,11-13H2,1-4H3,(H,23,27)
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n/an/an/an/a 3.90E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153656
PNG
(CHEMBL3775304)
Show SMILES CC(C)C[C@H]1C[C@@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19-
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n/an/an/an/a 400n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153596
PNG
(CHEMBL3775765)
Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/an/an/a 700n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153599
PNG
(CHEMBL3775014)
Show SMILES CCn1c(OCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4O2/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153600
PNG
(CHEMBL3774878)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C26H26N4O/c1-2-30-24(28-29-26(30)21-16-19-9-3-4-10-20(19)17-21)14-15-25(31)27-23-13-7-11-18-8-5-6-12-22(18)23/h3-13,21H,2,14-17H2,1H3,(H,27,31)
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n/an/an/an/a 400n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153646
PNG
(CHEMBL3775781)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28)
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n/an/an/an/a 640n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153649
PNG
(CHEMBL3775324)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CCC2)c(C)c1
Show InChI InChI=1S/C25H36N4O/c1-18-11-13-22(19(2)17-18)26-25(30)16-15-24-28-27-23(29(24)21-9-6-10-21)14-12-20-7-4-3-5-8-20/h11,13,17,20-21H,3-10,12,14-16H2,1-2H3,(H,26,30)
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n/an/an/an/a 1.80E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153598
PNG
(CHEMBL3775828)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19+
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n/an/an/an/a 35n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PR


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORbeta


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153596
PNG
(CHEMBL3775765)
Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/an/an/a 850n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153599
PNG
(CHEMBL3775014)
Show SMILES CCn1c(OCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C25H24N4O2/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153607
PNG
(CHEMBL3775499)
Show SMILES CCn1c(CCC(C)C)nnc1CCC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H28N4O/c1-4-26-20(13-12-16(2)3)24-25-21(26)14-15-22(27)23-19-11-7-9-17-8-5-6-10-18(17)19/h5-11,16H,4,12-15H2,1-3H3,(H,23,27)
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n/an/an/an/a 1.30E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153654
PNG
(CHEMBL3774848)
Show SMILES CC(C)Cc1ccc(cc1)-c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C26H32N4O/c1-17(2)15-20-6-8-21(9-7-20)26-29-28-24(30(26)22-10-11-22)13-14-25(31)27-23-12-5-18(3)16-19(23)4/h5-9,12,16-17,22H,10-11,13-15H2,1-4H3,(H,27,31)
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n/an/an/an/a 1.80E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153657
PNG
(CHEMBL3775607)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CCN(C)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C28H41N5O/c1-17(2)12-20-14-21(15-20)26-30-31-27(33(26)22-7-8-22)23-10-11-32(5)16-24(23)28(34)29-25-9-6-18(3)13-19(25)4/h6,9,13,17,20-24H,7-8,10-12,14-16H2,1-5H3,(H,29,34)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a 230n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153604
PNG
(CHEMBL3775198)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1CCCCC1
Show InChI InChI=1S/C23H28N4O/c1-2-27-21(25-26-23(27)18-10-4-3-5-11-18)15-16-22(28)24-20-14-8-12-17-9-6-7-13-19(17)20/h6-9,12-14,18H,2-5,10-11,15-16H2,1H3,(H,24,28)
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n/an/an/an/a 4.50E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153647
PNG
(CHEMBL3774416)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C23H34N4O/c1-4-27-21(11-10-19-8-6-5-7-9-19)25-26-22(27)12-13-23(28)24-20-15-17(2)14-18(3)16-20/h14-16,19H,4-13H2,1-3H3,(H,24,28)
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n/an/an/an/a 3.10E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153648
PNG
(CHEMBL3774668)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
Show InChI InChI=1S/C24H34N4O/c1-17-8-12-21(18(2)16-17)25-24(29)15-14-23-27-26-22(28(23)20-10-11-20)13-9-19-6-4-3-5-7-19/h8,12,16,19-20H,3-7,9-11,13-15H2,1-2H3,(H,25,29)
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n/an/an/an/a 450n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153654
PNG
(CHEMBL3774848)
Show SMILES CC(C)Cc1ccc(cc1)-c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C26H32N4O/c1-17(2)15-20-6-8-21(9-7-20)26-29-28-24(30(26)22-10-11-22)13-14-25(31)27-23-12-5-18(3)16-19(23)4/h5-9,12,16-17,22H,10-11,13-15H2,1-4H3,(H,27,31)
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n/an/an/an/a 120n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153606
PNG
(CHEMBL3775900)
Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
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n/an/an/an/a 820n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153622
PNG
(CHEMBL3775712)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
Show InChI InChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28)
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n/an/an/an/a 6.70E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153602
PNG
(CHEMBL3774818)
Show SMILES CCn1c(CC(C)C(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C27H28N4O/c1-3-31-25(29-30-26(31)22-16-20-10-4-5-11-21(20)17-22)15-18(2)27(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 670n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153604
PNG
(CHEMBL3775198)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1CCCCC1
Show InChI InChI=1S/C23H28N4O/c1-2-27-21(25-26-23(27)18-10-4-3-5-11-18)15-16-22(28)24-20-14-8-12-17-9-6-7-13-19(17)20/h6-9,12-14,18H,2-5,10-11,15-16H2,1H3,(H,24,28)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153653
PNG
(CHEMBL3775443)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
Show InChI InChI=1S/C23H34N4O/c1-16-8-11-19(17(2)15-16)24-22(28)13-12-21-26-25-20(27(21)18-9-10-18)7-6-14-23(3,4)5/h8,11,15,18H,6-7,9-10,12-14H2,1-5H3,(H,24,28)
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n/an/an/an/a 2.80E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153597
PNG
(CHEMBL3775807)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18-,19+,21-,22-,23-/m0/s1
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n/an/an/an/a 98n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153652
PNG
(CHEMBL3774985)
Show SMILES CC(C)CCCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
Show InChI InChI=1S/C22H32N4O/c1-15(2)6-5-7-20-24-25-21(26(20)18-9-10-18)12-13-22(27)23-19-11-8-16(3)14-17(19)4/h8,11,14-15,18H,5-7,9-10,12-13H2,1-4H3,(H,23,27)
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n/an/an/an/a 610n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PPARdelta


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50153594
PNG
(CHEMBL3774855)
Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1
Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORalpha


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153600
PNG
(CHEMBL3774878)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C26H26N4O/c1-2-30-24(28-29-26(30)21-16-19-9-3-4-10-20(19)17-21)14-15-25(31)27-23-13-7-11-18-8-5-6-12-22(18)23/h3-13,21H,2,14-17H2,1H3,(H,27,31)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153602
PNG
(CHEMBL3774818)
Show SMILES CCn1c(CC(C)C(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
Show InChI InChI=1S/C27H28N4O/c1-3-31-25(29-30-26(31)22-16-20-10-4-5-11-21(20)17-22)15-18(2)27(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50153603
PNG
(CHEMBL3774992)
Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(O)CC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C26H26N4O2/c1-2-30-25(20-14-18-9-3-4-10-19(18)15-20)28-29-26(30)23(31)16-24(32)27-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20,23,31H,2,14-16H2,1H3,(H,27,32)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153622
PNG
(CHEMBL3775712)
Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
Show InChI InChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28)
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n/an/an/an/a 830n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50153653
PNG
(CHEMBL3775443)
Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
Show InChI InChI=1S/C23H34N4O/c1-16-8-11-19(17(2)15-16)24-22(28)13-12-21-26-25-20(27(21)18-9-10-18)7-6-14-23(3,4)5/h8,11,15,18H,6-7,9-10,12-14H2,1-5H3,(H,24,28)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase re...


ACS Med Chem Lett 7: 23-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%