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Compile Data Set for Download or QSAR

Found 908 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-alpha' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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PubMed
132n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORa (unknown origin) by radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50444338
PNG
(CHEMBL3094388)
Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
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172n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORa-LBD (unknown origin) by radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM36913
PNG
(2-[(2,5-dimethyl-1-pyridin-2-yl-pyrrol-3-yl)methyl...)
Show SMILES Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
Show InChI InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22-19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3
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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38935
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5H-[1,2,4]tr...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nc2-c3ccccc3Cn2n1
Show InChI InChI=1S/C19H17N5/c1-3-23-12(2)20-16-10-13(8-9-17(16)23)18-21-19-15-7-5-4-6-14(15)11-24(19)22-18/h4-10H,3,11H2,1-2H3
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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39056
PNG
(1-(4-chlorophenyl)-4-(3-methyl-1-piperidinyl)pyraz...)
Show SMILES CC1CCCN(C1)c1ncnc2n(ncc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5/c1-12-3-2-8-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-4-13(18)5-7-14/h4-7,9,11-12H,2-3,8,10H2,1H3
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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38935
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5H-[1,2,4]tr...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nc2-c3ccccc3Cn2n1
Show InChI InChI=1S/C19H17N5/c1-3-23-12(2)20-16-10-13(8-9-17(16)23)18-21-19-15-7-5-4-6-14(15)11-24(19)22-18/h4-10H,3,11H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM36913
PNG
(2-[(2,5-dimethyl-1-pyridin-2-yl-pyrrol-3-yl)methyl...)
Show SMILES Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
Show InChI InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22-19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM36993
PNG
(3-methyl-2-thiophenecarboxylic acid [2-[2,5-dimeth...)
Show SMILES Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
Show InChI InChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3
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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM36993
PNG
(3-methyl-2-thiophenecarboxylic acid [2-[2,5-dimeth...)
Show SMILES Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
Show InChI InChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38915
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-...)
Show SMILES CCNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C17H23N3O2/c1-5-18-14(21)10-11-15-19-16(20-22-15)12-6-8-13(9-7-12)17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38915
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-...)
Show SMILES CCNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C17H23N3O2/c1-5-18-14(21)10-11-15-19-16(20-22-15)12-6-8-13(9-7-12)17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38917
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]pro...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(CCC(N)=O)n1
Show InChI InChI=1S/C15H19N3O2/c1-15(2,3)11-6-4-10(5-7-11)14-17-13(20-18-14)9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38914
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-...)
Show SMILES CNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C16H21N3O2/c1-16(2,3)12-7-5-11(6-8-12)15-18-14(21-19-15)10-9-13(20)17-4/h5-8H,9-10H2,1-4H3,(H,17,20)
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38914
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-...)
Show SMILES CNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C16H21N3O2/c1-16(2,3)12-7-5-11(6-8-12)15-18-14(21-19-15)10-9-13(20)17-4/h5-8H,9-10H2,1-4H3,(H,17,20)
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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50035218
PNG
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12
Show InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38917
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]pro...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(CCC(N)=O)n1
Show InChI InChI=1S/C15H19N3O2/c1-15(2,3)11-6-4-10(5-7-11)14-17-13(20-18-14)9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)
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More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38998
PNG
(MLS000064750 | N-(3-cyano-5,6,7,8-tetrahydro-4H-cy...)
Show SMILES O=C(CSc1nnc[nH]1)Nc1sc2CCCCCc2c1C#N
Show InChI InChI=1S/C14H15N5OS2/c15-6-10-9-4-2-1-3-5-11(9)22-13(10)18-12(20)7-21-14-16-8-17-19-14/h8H,1-5,7H2,(H,18,20)(H,16,17,19)
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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38956
PNG
(2-({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]m...)
Show SMILES CCOc1ccc(cc1)-c1nc(CSCC(=O)NCc2ccco2)c(C)o1
Show InChI InChI=1S/C20H22N2O4S/c1-3-24-16-8-6-15(7-9-16)20-22-18(14(2)26-20)12-27-13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38998
PNG
(MLS000064750 | N-(3-cyano-5,6,7,8-tetrahydro-4H-cy...)
Show SMILES O=C(CSc1nnc[nH]1)Nc1sc2CCCCCc2c1C#N
Show InChI InChI=1S/C14H15N5OS2/c15-6-10-9-4-2-1-3-5-11(9)22-13(10)18-12(20)7-21-14-16-8-17-19-14/h8H,1-5,7H2,(H,18,20)(H,16,17,19)
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM37108
PNG
(5-bromanyl-N-(pyridin-4-ylmethyl)thiophene-2-sulfo...)
Show SMILES Brc1ccc(s1)S(=O)(=O)NCc1ccncc1
Show InChI InChI=1S/C10H9BrN2O2S2/c11-9-1-2-10(16-9)17(14,15)13-7-8-3-5-12-6-4-8/h1-6,13H,7H2
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38956
PNG
(2-({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]m...)
Show SMILES CCOc1ccc(cc1)-c1nc(CSCC(=O)NCc2ccco2)c(C)o1
Show InChI InChI=1S/C20H22N2O4S/c1-3-24-16-8-6-15(7-9-16)20-22-18(14(2)26-20)12-27-13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)
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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORalpha (unknown origin) by M1H assay


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39001
PNG
(3-[(4-ethoxyphenoxy)methyl]benzoic acid | MLS00008...)
Show SMILES CCOc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C16H16O4/c1-2-19-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38871
PNG
((2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrah...)
Show SMILES CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39024
PNG
(3-[(2-chloro-4-methylol-phenoxy)methyl]benzoic aci...)
Show SMILES OCc1ccc(OCc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39072
PNG
(2-(1-propyl-4-pyridinylidene)indene-1,3-dione | 2-...)
Show SMILES CCCN1C=CC(C=C1)=C1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38961
PNG
(2-(4-methyl-1-piperidinyl)-1,3-benzothiazole-6-car...)
Show SMILES CC1CCN(CC1)c1nc2ccc(cc2s1)C(O)=O
Show InChI InChI=1S/C14H16N2O2S/c1-9-4-6-16(7-5-9)14-15-11-3-2-10(13(17)18)8-12(11)19-14/h2-3,8-9H,4-7H2,1H3,(H,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM37434
PNG
(2-[(1-bicyclo[2.2.1]hept-2-yl-1H-tetrazol-5-yl)thi...)
Show SMILES O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
Show InChI InChI=1S/C19H20N6OS/c26-18(21-16-7-8-20-15-4-2-1-3-14(15)16)11-27-19-22-23-24-25(19)17-10-12-5-6-13(17)9-12/h1-4,7-8,12-13,17H,5-6,9-11H2,(H,20,21,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38871
PNG
((2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrah...)
Show SMILES CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38964
PNG
(3-[(4-methoxyphenoxy)methyl]benzoic acid | MLS0000...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H14O4/c1-18-13-5-7-14(8-6-13)19-10-11-3-2-4-12(9-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM37434
PNG
(2-[(1-bicyclo[2.2.1]hept-2-yl-1H-tetrazol-5-yl)thi...)
Show SMILES O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
Show InChI InChI=1S/C19H20N6OS/c26-18(21-16-7-8-20-15-4-2-1-3-14(15)16)11-27-19-22-23-24-25(19)17-10-12-5-6-13(17)9-12/h1-4,7-8,12-13,17H,5-6,9-11H2,(H,20,21,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39051
PNG
(4-(1-azepanyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]py...)
Show SMILES Clc1ccc(cc1)-n1ncc2c(ncnc12)N1CCCCCC1
Show InChI InChI=1S/C17H18ClN5/c18-13-5-7-14(8-6-13)23-17-15(11-21-23)16(19-12-20-17)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39053
PNG
(MLS000100813 | N-cyclohexyl-1-(4-methoxyphenyl)-N-...)
Show SMILES COc1ccc(cc1)-n1ncc2c(ncnc12)N(C)C1CCCCC1
Show InChI InChI=1S/C19H23N5O/c1-23(14-6-4-3-5-7-14)18-17-12-22-24(19(17)21-13-20-18)15-8-10-16(25-2)11-9-15/h8-14H,3-7H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38964
PNG
(3-[(4-methoxyphenoxy)methyl]benzoic acid | MLS0000...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H14O4/c1-18-13-5-7-14(8-6-13)19-10-11-3-2-4-12(9-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38920
PNG
(2-CHLORO-2'-DEOXYADENOSINE | CLADRIBINE | MLS0...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Show InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39024
PNG
(3-[(2-chloro-4-methylol-phenoxy)methyl]benzoic aci...)
Show SMILES OCc1ccc(OCc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39001
PNG
(3-[(4-ethoxyphenoxy)methyl]benzoic acid | MLS00008...)
Show SMILES CCOc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C16H16O4/c1-2-19-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39072
PNG
(2-(1-propyl-4-pyridinylidene)indene-1,3-dione | 2-...)
Show SMILES CCCN1C=CC(C=C1)=C1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39028
PNG
(3-[(2-chloranylphenoxy)methyl]benzoic acid | 3-[(2...)
Show SMILES OC(=O)c1cccc(COc2ccccc2Cl)c1
Show InChI InChI=1S/C14H11ClO3/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39039
PNG
(3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-6-pyrazolo...)
Show SMILES COc1cc(OC)cc(c1)-c1cc2nc(C)c(CCC(O)=O)c(C)n2n1
Show InChI InChI=1S/C19H21N3O4/c1-11-16(5-6-19(23)24)12(2)22-18(20-11)10-17(21-22)13-7-14(25-3)9-15(8-13)26-4/h7-10H,5-6H2,1-4H3,(H,23,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39025
PNG
(2-[5-(2-naphthyl)-1,2,4-oxadiazol-3-yl]pyridine | ...)
Show SMILES c1ccc(nc1)-c1noc(n1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C17H11N3O/c1-2-6-13-11-14(9-8-12(13)5-1)17-19-16(20-21-17)15-7-3-4-10-18-15/h1-11H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM39028
PNG
(3-[(2-chloranylphenoxy)methyl]benzoic acid | 3-[(2...)
Show SMILES OC(=O)c1cccc(COc2ccccc2Cl)c1
Show InChI InChI=1S/C14H11ClO3/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38856
PNG
(2,6-Dimethyl-benzo[1,2-b;4,5-b']difuran-3,7-di...)
Show SMILES CN(C)CCOC(=O)c1c(C)oc2cc3c(C(=O)OCCN(C)C)c(C)oc3cc12
Show InChI InChI=1S/C22H28N2O6/c1-13-19(21(25)27-9-7-23(3)4)15-11-18-16(12-17(15)29-13)20(14(2)30-18)22(26)28-10-8-24(5)6/h11-12H,7-10H2,1-6H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


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More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38920
PNG
(2-CHLORO-2'-DEOXYADENOSINE | CLADRIBINE | MLS0...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Show InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


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More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38890
PNG
(4-[[4-(hydroximinomethyl)-2-methoxy-phenoxy]methyl...)
Show SMILES COc1cc(CN=O)ccc1OCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-11-2-5-13(6-3-11)16(18)19/h2-8H,9-10H2,1H3,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38962
PNG
(6-[4-(3-chlorophenyl)-1-piperazinyl]-3-cyclohexyl-...)
Show SMILES Clc1cccc(c1)N1CCN(CC1)c1cc(=O)n(C2CCCCC2)c(=O)[nH]1
Show InChI InChI=1S/C20H25ClN4O2/c21-15-5-4-8-17(13-15)23-9-11-24(12-10-23)18-14-19(26)25(20(27)22-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,22,27)
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM32017
PNG
((7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxida...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM37025
PNG
(4-[4-[2-(4-chloranylphenoxy)ethyl]piperazin-1-yl]t...)
Show SMILES Clc1ccc(OCCN2CCN(CC2)c2ncnc3sccc23)cc1
Show InChI InChI=1S/C18H19ClN4OS/c19-14-1-3-15(4-2-14)24-11-10-22-6-8-23(9-7-22)17-16-5-12-25-18(16)21-13-20-17/h1-5,12-13H,6-11H2
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
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