Found 70 hits of ec50 data for polymerid = 50006469 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM414250
(US10435369, Example 137)Show SMILES CC(C)(O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of CD3/CD28/IL-1/IL-23-induced IL-17A production measured after 24 h... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01992
BindingDB Entry DOI: 10.7270/Q2N87FJG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50446283
(CHEMBL3109235)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccc(Cl)cc4Cl)ccc3c2)cc1 Show InChI InChI=1S/C26H24Cl2N2O3S/c1-2-34(32,33)23-8-3-18(4-9-23)15-26(31)29-22-7-10-25-20(16-22)12-14-30(25)13-11-19-5-6-21(27)17-24(19)28/h3-10,12,14,16-17H,2,11,13,15H2,1H3,(H,29,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 9 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50570328
(CHEMBL4871326)Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2N[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 11 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of CD3/CD28/IL-1/IL-23-induced IL-17A production measured after 24 h... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01992
BindingDB Entry DOI: 10.7270/Q2N87FJG |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105930
(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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 11 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50541922
(Bms-986251)Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 11 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgammat in mouse whole blood assessed as suppression of Th17 secretion |
ACS Med Chem Lett 11: 1221-1227 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM382356
(US10273259, Example 69 | US10711020, Example 69)Show SMILES OC1(CCS(=O)(=O)CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H25F8NO6S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-36(22(37)23(38)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-7,15,21,38H,1,8-14H2/t21-,24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgammat in mouse cells by mTh17 assay |
J Med Chem 62: 9931-9946 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01369
BindingDB Entry DOI: 10.7270/Q2G44TKD |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105929
(CHEMBL3598048)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CCCC1)-c1cc(NC(C)=O)nn1C(C)C Show InChI InChI=1S/C26H29ClFN5O2/c1-16(2)33-22(15-24(30-33)29-17(3)34)18-10-11-21(23(14-18)32-12-5-6-13-32)31(4)26(35)25-19(27)8-7-9-20(25)28/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,29,30,34)/i4D3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153594
(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 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/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 Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50552535
(CHEMBL4796044)Show SMILES COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)S(C)(=O)=O)cc2Cl)cc1C(C)C | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in C57/B6 mouse Th17 cells assessed as increase in IL17A expression after 96 hrs by AlphaLISA |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127778
BindingDB Entry DOI: 10.7270/Q2Q52T84 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105988
(CHEMBL3598056)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)CC)nn1C(C)C Show InChI InChI=1S/C28H31ClFN5O2/c1-5-26(36)31-25-13-23(35(32-25)16(2)3)17-9-10-22(24(12-17)34-14-18-11-19(18)15-34)33(4)28(37)27-20(29)7-6-8-21(27)30/h6-10,12-13,16,18-19H,5,11,14-15H2,1-4H3,(H,31,32,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 33 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50552534
(CHEMBL4777230)Show SMILES COc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(CC3)S(C)(=O)=O)cc2Cl)cc1C(C)C | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 34 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in C57/B6 mouse Th17 cells assessed as increase in IL17A expression after 96 hrs by AlphaLISA |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127778
BindingDB Entry DOI: 10.7270/Q2Q52T84 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50106009
(CHEMBL3598076)Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1cnc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CCCCC1 Show InChI InChI=1S/C26H30ClFN6O2/c1-16(2)34-21(14-23(31-34)30-17(3)35)18-13-22(33-11-6-5-7-12-33)25(29-15-18)32(4)26(36)24-19(27)9-8-10-20(24)28/h8-10,13-16H,5-7,11-12H2,1-4H3,(H,30,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 34 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153598
(CHEMBL3775828)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wD:4.3,6.8,(9.15,-15.02,;8.56,-13.94,;7.33,-13.91,;9.36,-12.63,;8.62,-11.28,;9.06,-9.8,;7.6,-9.42,;7.15,-10.85,;6.98,-8.01,;7.75,-6.68,;6.72,-5.53,;5.33,-6.17,;4,-5.4,;4,-3.86,;2.66,-3.08,;1.6,-3.7,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,;,1.54,;1.33,.77,;2.4,1.39,;5.47,-7.69,;4.32,-8.72,;2.91,-9.1,;4.04,-10.15,)| 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+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 35 | n/a | n/a | n/a | n/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) | BDBM50586451
(CHEMBL5086647)Show SMILES CCCN(CC1CCCCC1)Cc1ccc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)cc1Cl | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in mouse CD4+ T cells assessed as induction of Th17 cells differentiation by measuring increase in IL17 production meas... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113704
BindingDB Entry DOI: 10.7270/Q22R3WKB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153597
(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 |r,wU:4.3,6.8,12.12,wD:17.19,14.15,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;6.15,-6.82,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 38 | n/a | n/a | n/a | n/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) | BDBM50105928
(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=1S/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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 38 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50548025
(CHEMBL4782326)Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1C[C@@H](F)C(=O)N1CC(C)(C)O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 43 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00496
BindingDB Entry DOI: 10.7270/Q2MS3XBX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153656
(CHEMBL3775304)Show SMILES CC(C)C[C@H]1C[C@@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wU:4.3,wD:6.8,(9.15,-15.02,;8.56,-13.94,;7.33,-13.91,;9.36,-12.63,;8.62,-11.28,;7.15,-10.85,;7.6,-9.42,;9.06,-9.8,;6.98,-8.01,;7.75,-6.68,;6.72,-5.53,;5.33,-6.17,;4,-5.4,;4,-3.86,;2.66,-3.08,;1.6,-3.7,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,;,1.54,;1.33,.77,;2.4,1.39,;5.47,-7.69,;4.32,-8.72,;2.91,-9.1,;4.04,-10.15,)| 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- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 53 | n/a | n/a | n/a | n/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) | BDBM50153655
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 54 | n/a | n/a | n/a | n/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) | BDBM50106002
(CHEMBL3598070)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1C1CCCC1 Show InChI InChI=1S/C29H31ClFN5O2/c1-17(37)32-27-14-25(36(33-27)21-6-3-4-7-21)18-10-11-24(26(13-18)35-15-19-12-20(19)16-35)34(2)29(38)28-22(30)8-5-9-23(28)31/h5,8-11,13-14,19-21H,3-4,6-7,12,15-16H2,1-2H3,(H,32,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 60 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105981
(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=1S/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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50552552
(CHEMBL4783024)Show SMILES COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3ccncc3)cc2Cl)cc1C(C)C | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 81 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in C57/B6 mouse Th17 cells assessed as increase in IL17A expression after 96 hrs by AlphaLISA |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127778
BindingDB Entry DOI: 10.7270/Q2Q52T84 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105990
(CHEMBL3598057)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)C2CC2)nn1C(C)C Show InChI InChI=1S/C29H31ClFN5O2/c1-16(2)36-24(13-26(33-36)32-28(37)17-7-8-17)18-9-10-23(25(12-18)35-14-19-11-20(19)15-35)34(3)29(38)27-21(30)5-4-6-22(27)31/h4-6,9-10,12-13,16-17,19-20H,7-8,11,14-15H2,1-3H3,(H,32,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 88 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50044245
(CHEMBL3314043)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])-c1cc(ccc1Cl)C(=O)NCC(C)(C)O Show InChI InChI=1S/C29H32Cl2FN3O3/c1-6-35(7-2)25-16-18(20-15-19(11-13-21(20)30)27(36)33-17-29(3,4)38)12-14-24(25)34(5)28(37)26-22(31)9-8-10-23(26)32/h8-16,38H,6-7,17H2,1-5H3,(H,33,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50044246
(CHEMBL3314042)Show SMILES [H][C@@]12C[C@]1([H])C[C@@H](C2)Oc1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O |r| Show InChI InChI=1S/C27H23Cl2FN2O3/c1-32(27(34)25-21(29)3-2-4-22(25)30)23-8-6-14(19-12-15(26(31)33)5-7-20(19)28)13-24(23)35-18-10-16-9-17(16)11-18/h2-8,12-13,16-18H,9-11H2,1H3,(H2,31,33)/t16-,17+,18+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105933
(CHEMBL3598051)Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153654
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/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) | BDBM50105992
(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=1S/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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50106014
(CHEMBL3598058)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)C(C)C)nn1C(C)C Show InChI InChI=1S/C29H33ClFN5O2/c1-16(2)28(37)32-26-13-24(36(33-26)17(3)4)18-9-10-23(25(12-18)35-14-19-11-20(19)15-35)34(5)29(38)27-21(30)7-6-8-22(27)31/h6-10,12-13,16-17,19-20H,11,14-15H2,1-5H3,(H,32,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 128 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50106121
(CHEMBL3598059)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)[C@@H]2C[C@H](O)C2)nn1C(C)C |r,wU:33.36,35.39,(.26,3.23,;1.33,3.85,;.26,4.46,;1.32,4.88,;2.66,3.08,;2.67,1.54,;3.73,.93,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;4,3.86,;5.33,3.09,;6.66,3.86,;6.66,5.4,;5.33,6.17,;4,5.4,;2.66,6.17,;1.44,5.49,;.22,6.2,;.22,7.6,;1.43,8.27,;2.65,7.56,;8,6.17,;8.14,7.69,;9.64,8.01,;10.27,9.42,;11.8,9.58,;12.53,8.58,;12.43,10.98,;13.85,11.49,;13.29,12.93,;13.79,14.05,;11.85,12.37,;10.42,6.68,;9.39,5.53,;9.7,4.03,;10.87,3.64,;8.78,3.21,)| Show InChI InChI=1S/C30H33ClFN5O3/c1-16(2)37-25(13-27(34-37)33-29(39)18-10-21(38)11-18)17-7-8-24(26(12-17)36-14-19-9-20(19)15-36)35(3)30(40)28-22(31)5-4-6-23(28)32/h4-8,12-13,16,18-21,38H,9-11,14-15H2,1-3H3,(H,33,34,39)/t18-,19?,20?,21+/i3D3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 134 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105991
(CHEMBL3598060)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)[C@H]2C[C@H](O)C2)nn1C(C)C |r,wU:33.36,wD:35.39,(.26,3.23,;1.33,3.85,;.26,4.46,;1.32,4.88,;2.66,3.08,;2.67,1.54,;3.73,.93,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;4,3.86,;5.33,3.09,;6.66,3.86,;6.66,5.4,;5.33,6.17,;4,5.4,;2.66,6.17,;1.44,5.49,;.22,6.2,;.22,7.6,;1.43,8.27,;2.65,7.56,;8,6.17,;8.14,7.69,;9.64,8.01,;10.27,9.42,;11.8,9.58,;12.53,8.58,;12.43,10.98,;11.85,12.37,;13.29,12.93,;13.79,14.05,;13.85,11.49,;10.42,6.68,;9.39,5.53,;9.7,4.03,;10.87,3.64,;8.78,3.21,)| Show InChI InChI=1S/C30H33ClFN5O3/c1-16(2)37-25(13-27(34-37)33-29(39)18-10-21(38)11-18)17-7-8-24(26(12-17)36-14-19-9-20(19)15-36)35(3)30(40)28-22(31)5-4-6-23(28)32/h4-8,12-13,16,18-21,38H,9-11,14-15H2,1-3H3,(H,33,34,39)/t18-,19?,20?,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 134 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105997
(CHEMBL3598064)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)N2CC3(COC3)C2)nn1C(C)C Show InChI InChI=1S/C31H34ClFN6O3/c1-18(2)39-25(11-27(35-39)34-30(41)38-14-31(15-38)16-42-17-31)19-7-8-24(26(10-19)37-12-20-9-21(20)13-37)36(3)29(40)28-22(32)5-4-6-23(28)33/h4-8,10-11,18,20-21H,9,12-17H2,1-3H3,(H,34,35,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 148 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50445877
(CHEMBL3105681)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 158 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50106003
(CHEMBL3598071)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1C1CCC1 Show InChI InChI=1S/C28H29ClFN5O2/c1-16(36)31-26-13-24(35(32-26)20-5-3-6-20)17-9-10-23(25(12-17)34-14-18-11-19(18)15-34)33(2)28(37)27-21(29)7-4-8-22(27)30/h4,7-10,12-13,18-20H,3,5-6,11,14-15H2,1-2H3,(H,31,32,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 199 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50106007
(CHEMBL3598074)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1CC1CC1 Show InChI InChI=1S/C28H29ClFN5O2/c1-16(36)31-26-12-24(35(32-26)13-17-6-7-17)18-8-9-23(25(11-18)34-14-19-10-20(19)15-34)33(2)28(37)27-21(29)4-3-5-22(27)30/h3-5,8-9,11-12,17,19-20H,6-7,10,13-15H2,1-2H3,(H,31,32,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 201 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50572708
(CHEMBL4851155)Show SMILES CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCc2cc(ccc2C1)N1CCN(CC1)C(C)=O | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 220 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in C57 mouse CD4+ T cells cells assessed as induction of Th17 cells differentiation by measuring increase in IL17 produ... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113585
BindingDB Entry DOI: 10.7270/Q2S75M5R |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50572707
(CHEMBL4846610)Show SMILES CN(Cc1ccccc1Cl)S(=O)(=O)N1CCc2cc(ccc2C1)N1CCN(CC1)C(C)=O | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 230 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Agonist activity at RORgammat in C57 mouse CD4+ T cells cells assessed as induction of Th17 cells differentiation by measuring increase in IL17 produ... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113585
BindingDB Entry DOI: 10.7270/Q2S75M5R |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153657
(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 |r,wU:18.20,4.3,6.8,wD:12.12,(-12.25,.44,;-11.01,.47,;-10.37,-.59,;-10.27,1.82,;-8.74,1.85,;-7.67,2.96,;-6.62,1.89,;-7.63,.79,;-5.09,2.05,;-4.31,3.38,;-2.81,3.06,;-2.67,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;2.4,-1.39,;1.33,.77,;,1.54,;-0,3.08,;1.06,3.7,;-1.34,3.85,;-1.34,5.39,;-.01,6.16,;-.01,7.7,;-1.34,8.47,;-1.34,9.7,;-2.68,7.7,;-2.68,6.16,;-3.74,5.54,;-4.06,.91,;-4.37,-.6,;-4,-2.01,;-5.47,-1.56,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 290 | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 300 | n/a | n/a | n/a | n/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 Structure (crystal) |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105995
(CHEMBL3598063)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)NC)nn1C(C)C Show InChI InChI=1S/C27H30ClFN6O2/c1-15(2)35-22(12-24(32-35)31-27(37)30-3)16-8-9-21(23(11-16)34-13-17-10-18(17)14-34)33(4)26(36)25-19(28)6-5-7-20(25)29/h5-9,11-12,15,17-18H,10,13-14H2,1-4H3,(H2,30,31,32,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 354 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50105982
(CHEMBL3598053)Show SMILES [2H]C([2H])([2H])N(C(=O)c1c(C)cccc1F)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(C)=O)nn1C(C)C Show InChI InChI=1S/C28H32FN5O2/c1-16(2)34-24(13-26(31-34)30-18(4)35)19-9-10-23(25(12-19)33-14-20-11-21(20)15-33)32(5)28(36)27-17(3)7-6-8-22(27)29/h6-10,12-13,16,20-21H,11,14-15H2,1-5H3,(H,30,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 355 | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA |
Bioorg Med Chem Lett 25: 2985-90 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.028
BindingDB Entry DOI: 10.7270/Q2X3508H |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50545542
(CHEMBL4641912)Show SMILES [H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@@]1(C)CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:33.40,1.0,23.43,wD:29.32,(25.68,-18.35,;24.36,-17.58,;24.36,-19.14,;23.01,-19.91,;21.68,-19.13,;20.3,-20.06,;18.97,-19.29,;17.63,-20.06,;16.29,-19.28,;14.96,-20.06,;14.96,-21.59,;16.3,-22.35,;13.64,-22.36,;12.3,-21.59,;12.3,-20.05,;13.63,-19.28,;13.64,-17.74,;12.3,-16.97,;14.97,-16.98,;13.63,-16.2,;18.97,-17.74,;20.29,-16.98,;21.68,-17.58,;23.02,-16.8,;23.11,-15.44,;24.61,-15.11,;25.39,-16.44,;26.92,-16.59,;27.82,-15.35,;27.55,-18,;28.3,-16.66,;26.65,-19.24,;27.27,-20.64,;28.8,-20.8,;29.71,-19.56,;29.08,-18.14,;29.43,-22.21,;28.52,-23.46,;30.96,-22.37,;21.86,-15.87,;20.53,-15.09,;20.53,-16.63,;22.26,-14.38,;23.75,-13.99,;24.14,-12.51,;23.06,-11.41,;23.46,-9.92,;21.56,-11.82,;21.17,-13.3,)| Show InChI InChI=1S/C35H34F5NO6S/c1-33(15-13-21(14-16-33)31(42)43)32(44)41-18-17-34(48(45,46)25-9-6-23(36)7-10-25)27-11-8-24(19-22(27)5-12-30(34)41)47-20-26-28(35(38,39)40)3-2-4-29(26)37/h2-4,6-11,19,21,30H,5,12-18,20H2,1H3,(H,42,43)/t21-,30-,33-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 380 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Agonist activity at RORgammat in mouse whole blood assessed as induction of IL-17A expression |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127204
BindingDB Entry DOI: 10.7270/Q2GX4G5T |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153600
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/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) | BDBM382356
(US10273259, Example 69 | US10711020, Example 69)Show SMILES OC1(CCS(=O)(=O)CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H25F8NO6S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-36(22(37)23(38)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-7,15,21,38H,1,8-14H2/t21-,24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 440 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgammat in CD3/CD28/IL-1/IL-23-stimulated C57/B6 mouse whole blood assessed as reduction in IL17A production incubated ... |
J Med Chem 62: 9931-9946 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01369
BindingDB Entry DOI: 10.7270/Q2G44TKD |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50153648
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 450 | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/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) | BDBM50153595
(CHEMBL3775930)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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 600 | n/a | n/a | n/a | n/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) | BDBM50153652
(CHEMBL3774985)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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 610 | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 630 | n/a | n/a | n/a | n/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 | |
Search and Browse
