Found 197 hits with Last Name = 'brunsveld' and Initial = 'l' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Estrogen receptor
(Homo sapiens (Human)) | BDBM50323701
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Molekulare Physiologie
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3) |
Nat Chem Biol 5: 585-92 (2009)
Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| PDB
Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide-ligated recombinant human N-terminal His6-tagged RORga... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-5-nitro-N-o-tolylbenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide-ligated recombinant human N-terminal His6-tagged RORgammat li... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| Assay Description
Allosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Es... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595946
(CHEMBL5180168)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cn[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(13.95,-52.84,;12.48,-52.37,;11.34,-53.41,;12.15,-50.87,;10.69,-50.4,;10.36,-48.89,;11.51,-47.86,;11.18,-46.36,;9.71,-45.89,;9.39,-44.38,;7.98,-43.76,;8.13,-42.23,;9.64,-41.9,;10.41,-43.23,;11.94,-43.39,;12.71,-44.72,;14.22,-44.39,;14.37,-42.86,;12.96,-42.24,;6.65,-44.53,;6.66,-46.08,;7.99,-46.85,;5.32,-46.85,;3.99,-46.08,;3.99,-44.54,;5.32,-43.77,;5.31,-42.23,;6.64,-41.45,;3.98,-41.46,;5.3,-40.68,;12.97,-48.32,;13.3,-49.82,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide-ligated recombinant human N-terminal His6-tagged RORgammat li... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595945
(CHEMBL5178739)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2ccc[nH]2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(80.73,-36.17,;79.26,-35.7,;78.12,-36.74,;78.94,-34.2,;77.47,-33.73,;77.14,-32.22,;78.29,-31.19,;77.96,-29.69,;76.5,-29.22,;76.17,-27.71,;74.76,-27.09,;74.92,-25.56,;76.42,-25.23,;77.2,-26.56,;78.72,-26.72,;79.49,-28.05,;81,-27.72,;81.15,-26.19,;79.74,-25.57,;73.43,-27.86,;73.44,-29.41,;74.77,-30.18,;72.1,-30.18,;70.77,-29.41,;70.77,-27.87,;72.1,-27.1,;72.09,-25.56,;73.43,-24.78,;70.76,-24.79,;72.08,-24.01,;79.75,-31.65,;80.08,-33.15,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557589
(CHEMBL4791369) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide-ligated recombinant human N-terminal His6-tagged RORga... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595944
(CHEMBL5177875)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(63.42,-34.59,;61.95,-34.12,;60.81,-35.16,;61.62,-32.62,;60.15,-32.15,;59.83,-30.64,;60.97,-29.61,;60.65,-28.11,;59.18,-27.64,;58.86,-26.13,;57.45,-25.51,;57.6,-23.98,;59.11,-23.65,;59.88,-24.98,;61.4,-25.14,;62.18,-26.47,;63.68,-26.14,;63.84,-24.61,;62.43,-23.99,;56.12,-26.28,;56.13,-27.83,;57.46,-28.6,;54.79,-28.61,;53.45,-27.83,;53.46,-26.29,;54.78,-25.52,;54.78,-23.98,;56.11,-23.21,;53.44,-23.21,;54.77,-22.43,;62.43,-30.07,;62.76,-31.57,;64.23,-32.04,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557584
(CHEMBL4799590) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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TBA
| Assay Description
Allosteric inverse agonist activity at 2-chloro-5-nitro-N-o-tolylbenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557587
(CHEMBL4793754) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM55936
(2-Chloro-5-nitrobenzanilide | 2-chloranyl-5-nitro-...)Show InChI InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557590
(CHEMBL4790576)Show SMILES [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccccc1C(F)(F)F | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557588
(CHEMBL4784120) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557586
(CHEMBL4779012) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595946
(CHEMBL5180168)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cn[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(13.95,-52.84,;12.48,-52.37,;11.34,-53.41,;12.15,-50.87,;10.69,-50.4,;10.36,-48.89,;11.51,-47.86,;11.18,-46.36,;9.71,-45.89,;9.39,-44.38,;7.98,-43.76,;8.13,-42.23,;9.64,-41.9,;10.41,-43.23,;11.94,-43.39,;12.71,-44.72,;14.22,-44.39,;14.37,-42.86,;12.96,-42.24,;6.65,-44.53,;6.66,-46.08,;7.99,-46.85,;5.32,-46.85,;3.99,-46.08,;3.99,-44.54,;5.32,-43.77,;5.31,-42.23,;6.64,-41.45,;3.98,-41.46,;5.3,-40.68,;12.97,-48.32,;13.3,-49.82,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557585
(CHEMBL4740894) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557593
(CHEMBL229948) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595945
(CHEMBL5178739)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2ccc[nH]2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(80.73,-36.17,;79.26,-35.7,;78.12,-36.74,;78.94,-34.2,;77.47,-33.73,;77.14,-32.22,;78.29,-31.19,;77.96,-29.69,;76.5,-29.22,;76.17,-27.71,;74.76,-27.09,;74.92,-25.56,;76.42,-25.23,;77.2,-26.56,;78.72,-26.72,;79.49,-28.05,;81,-27.72,;81.15,-26.19,;79.74,-25.57,;73.43,-27.86,;73.44,-29.41,;74.77,-30.18,;72.1,-30.18,;70.77,-29.41,;70.77,-27.87,;72.1,-27.1,;72.09,-25.56,;73.43,-24.78,;70.76,-24.79,;72.08,-24.01,;79.75,-31.65,;80.08,-33.15,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595944
(CHEMBL5177875)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(63.42,-34.59,;61.95,-34.12,;60.81,-35.16,;61.62,-32.62,;60.15,-32.15,;59.83,-30.64,;60.97,-29.61,;60.65,-28.11,;59.18,-27.64,;58.86,-26.13,;57.45,-25.51,;57.6,-23.98,;59.11,-23.65,;59.88,-24.98,;61.4,-25.14,;62.18,-26.47,;63.68,-26.14,;63.84,-24.61,;62.43,-23.99,;56.12,-26.28,;56.13,-27.83,;57.46,-28.6,;54.79,-28.61,;53.45,-27.83,;53.46,-26.29,;54.78,-25.52,;54.78,-23.98,;56.11,-23.21,;53.44,-23.21,;54.77,-22.43,;62.43,-30.07,;62.76,-31.57,;64.23,-32.04,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595942
(CHEMBL5177120)Show SMILES OC(=O)c1ccc(\C=C/c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(-2.23,-6.05,;-3.56,-5.28,;-4.9,-6.05,;-3.56,-3.74,;-2.22,-2.97,;-2.23,-1.42,;-3.56,-.65,;-3.57,.89,;-2.24,1.66,;-.9,.9,;.51,1.54,;1.54,.39,;.78,-.94,;-.73,-.62,;-.76,-2.16,;-2.02,-3.05,;-1.57,-4.52,;-.03,-4.55,;.47,-3.09,;.82,3.03,;-.33,4.05,;-1.79,3.57,;-.02,5.56,;1.45,6.05,;2.6,5.02,;2.28,3.51,;3.43,2.49,;3.12,.98,;4.9,2.97,;4.52,1.4,;-4.89,-1.42,;-4.9,-2.97,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50557592
(CHEMBL4791019) | PDB
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TBA
| Assay Description
Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in E... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00029
BindingDB Entry DOI: 10.7270/Q2GX4G7Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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