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PubChem AID 743052

Compile Data Set for Download or QSAR

Found 237 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM39520
PNG
(2-(2-Fluoro-benzylsulfanyl)-3-methyl-3H-imidazo[4,...)
Show SMILES Cn1c(SCc2ccccc2F)nc2cccnc12
Show InChI InChI=1S/C14H12FN3S/c1-18-13-12(7-4-8-16-13)17-14(18)19-9-10-5-2-3-6-11(10)15/h2-8H,9H2,1H3
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Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114965
PNG
(6-phenyl-1H-thieno[3,2-d]pyrimidin-4-one | CHEMBL3...)
Show SMILES O=c1[nH]cnc2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C12H8N2OS/c15-12-11-9(13-7-14-12)6-10(16-11)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)
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Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49248
PNG
(4-amino-2-(benzylthio)pyrimidine-5-carboxylic acid...)
Show SMILES CCOC(=O)c1cnc(SCc2ccccc2)nc1N
Show InChI InChI=1S/C14H15N3O2S/c1-2-19-13(18)11-8-16-14(17-12(11)15)20-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17)
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Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49288
PNG
((5-chloro-2-pyridyl)-[4-(2-thienyl)thiazol-2-yl]am...)
Show SMILES Clc1ccc(Nc2nc(cs2)-c2cccs2)nc1
Show InChI InChI=1S/C12H8ClN3S2/c13-8-3-4-11(14-6-8)16-12-15-9(7-18-12)10-2-1-5-17-10/h1-7H,(H,14,15,16)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM44706
PNG
((4-methylcyclohexyl) 3-methyl-4-oxidanylidene-1,5,...)
Show SMILES CC1CCC(CC1)OC(=O)c1[nH]c2CCCC(=O)c2c1C
Show InChI InChI=1S/C17H23NO3/c1-10-6-8-12(9-7-10)21-17(20)16-11(2)15-13(18-16)4-3-5-14(15)19/h10,12,18H,3-9H2,1-2H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM48214
PNG
(3-(5-Ethyl-benzooxazol-2-yl)-phenylamine | 3-(5-et...)
Show SMILES CCc1ccc2oc(nc2c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N2O/c1-2-10-6-7-14-13(8-10)17-15(18-14)11-4-3-5-12(16)9-11/h3-9H,2,16H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49455
PNG
((2Z)-2-[1-(3-methylanilino)ethylidene]-1-benzothio...)
Show SMILES CC(=Nc1cccc(C)c1)c1sc2ccccc2c1O
Show InChI InChI=1S/C17H15NOS/c1-11-6-5-7-13(10-11)18-12(2)17-16(19)14-8-3-4-9-15(14)20-17/h3-10,19H,1-2H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49470
PNG
(MLS000569762 | N-(2,3-dimethylphenyl)-2-quinolinec...)
Show SMILES Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C
Show InChI InChI=1S/C18H16N2O/c1-12-6-5-9-15(13(12)2)20-18(21)17-11-10-14-7-3-4-8-16(14)19-17/h3-11H,1-2H3,(H,20,21)
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Assay Description
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM76427
PNG
(MLS000326042 | N'-[3-chloranyl-5-(trifluoromethyl)...)
Show SMILES [O-][N+](=O)c1cccnc1NCCNc1ncc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H11ClF3N5O2/c14-9-6-8(13(15,16)17)7-21-11(9)19-4-5-20-12-10(22(23)24)2-1-3-18-12/h1-3,6-7H,4-5H2,(H,18,20)(H,19,21)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114987
PNG
(1-{[5-(4-chlorophenyl)-2-furyl]carbonothioyl}piper...)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=S)N1CCCCC1
Show InChI InChI=1S/C16H16ClNOS/c17-13-6-4-12(5-7-13)14-8-9-15(19-14)16(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM43701
PNG
((5-Methyl-4-nitro-2H-pyrazol-3-yl)-m-tolyl-amine |...)
Show SMILES Cc1n[nH]c(Nc2cccc(C)c2)c1[N+]([O-])=O
Show InChI InChI=1S/C11H12N4O2/c1-7-4-3-5-9(6-7)12-11-10(15(16)17)8(2)13-14-11/h3-6H,1-2H3,(H2,12,13,14)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM96095
PNG
(4-(diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)OCC(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1
Show InChI InChI=1S/C27H27N3O5S2/c1-4-30(5-2)37(33,34)22-13-9-20(10-14-22)27(32)35-17-25(31)28-21-11-7-19(8-12-21)26-29-23-15-6-18(3)16-24(23)36-26/h6-16H,4-5,17H2,1-3H3,(H,28,31)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49991
PNG
(2-chloranyl-5-[2-[(4-methylsulfanylphenyl)methylid...)
Show SMILES CSc1ccc(CN=Nc2ccc(Cl)c(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13ClN2O2S/c1-21-12-5-2-10(3-6-12)9-17-18-11-4-7-14(16)13(8-11)15(19)20/h2-8H,9H2,1H3,(H,19,20)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM77798
PNG
(MLS000769902 | N-[(5-bromanylthiophen-2-yl)methyli...)
Show SMILES Brc1ccc(C=NNC(=O)c2cccs2)s1
Show InChI InChI=1S/C10H7BrN2OS2/c11-9-4-3-7(16-9)6-12-13-10(14)8-2-1-5-15-8/h1-6H,(H,13,14)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115055
PNG
(4-[5-(3,4-Dimethyl-phenyl)-[1,2,4]oxadiazol-3-yl]-...)
Show SMILES Cc1ccc(cc1C)-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C15H13N3O/c1-10-3-4-13(9-11(10)2)15-17-14(18-19-15)12-5-7-16-8-6-12/h3-9H,1-2H3
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM76687
PNG
(4-{5-[2-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-3-...)
Show SMILES CSc1ccccc1-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C14H11N3OS/c1-19-12-5-3-2-4-11(12)14-16-13(17-18-14)10-6-8-15-9-7-10/h2-9H,1H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115059
PNG
(3-(4-methylphenyl)-2,1-benzisoxazole-5-carboxylic ...)
Show SMILES Cc1ccc(cc1)-c1onc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C15H11NO3/c1-9-2-4-10(5-3-9)14-12-8-11(15(17)18)6-7-13(12)16-19-14/h2-8H,1H3,(H,17,18)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115066
PNG
(3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-methyl-...)
Show SMILES Cc1ccnc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1
Show InChI InChI=1S/C17H21N3O3S/c1-12-6-8-18-16(10-12)20-17(21)7-9-19-24(22,23)15-5-4-13(2)14(3)11-15/h4-6,8,10-11,19H,7,9H2,1-3H3,(H,18,20,21)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115068
PNG
(4-ethyl-5-methyl-N-(3-oxidanylpyridin-2-yl)thiophe...)
Show SMILES CCc1cc(sc1C)C(=O)Nc1ncccc1O
Show InChI InChI=1S/C13H14N2O2S/c1-3-9-7-11(18-8(9)2)13(17)15-12-10(16)5-4-6-14-12/h4-7,16H,3H2,1-2H3,(H,14,15,17)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49089
PNG
(2-(2-furoylimino)-5-keto-1-propyl-dipyrido[1,2-d:3...)
Show SMILES CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)\c1=N/C(=O)c1ccco1
Show InChI InChI=1S/C22H20N4O5/c1-3-10-26-18-14(21(28)25-11-6-5-9-17(25)23-18)13-15(22(29)30-4-2)19(26)24-20(27)16-8-7-12-31-16/h5-9,11-13H,3-4,10H2,1-2H3/b24-19+
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50016788
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115104
PNG
(4-[[6-[3-(dimethylamino)phenyl]-4-pyrimidinyl]amin...)
Show SMILES CN(C)c1cccc(c1)-c1cc(Nc2ccc(O)cc2C)ncn1
Show InChI InChI=1S/C19H20N4O/c1-13-9-16(24)7-8-17(13)22-19-11-18(20-12-21-19)14-5-4-6-15(10-14)23(2)3/h4-12,24H,1-3H3,(H,20,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115111
PNG
((3R,4aR,5R,7S)-5-cyclopropyl-1-octyl-2-oxo-3-[2-ox...)
Show SMILES CCCCCCCCN1C(=O)[C@@H](CC(=O)NCC#C)C[C@@]2([C@H](O[C@H](C=C12)C(C)C)C1CC1)C(=O)OC
Show InChI InChI=1S/C29H44N2O5/c1-6-8-9-10-11-12-16-31-24-18-23(20(3)4)36-26(21-13-14-21)29(24,28(34)35-5)19-22(27(31)33)17-25(32)30-15-7-2/h2,18,20-23,26H,6,8-17,19H2,1,3-5H3,(H,30,32)/t22-,23+,26+,29+/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114967
PNG
(5-(2-furanyl)-N-(2-phenylethyl)-3-isoxazolecarboxa...)
Show SMILES O=C(NCCc1ccccc1)c1cc(on1)-c1ccco1
Show InChI InChI=1S/C16H14N2O3/c19-16(17-9-8-12-5-2-1-3-6-12)13-11-15(21-18-13)14-7-4-10-20-14/h1-7,10-11H,8-9H2,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49299
PNG
(MLS000061332 | N-(5-chloranylpyridin-2-yl)-1-benzo...)
Show SMILES Clc1ccc(NC(=O)c2cc3ccccc3o2)nc1
Show InChI InChI=1S/C14H9ClN2O2/c15-10-5-6-13(16-8-10)17-14(18)12-7-9-3-1-2-4-11(9)19-12/h1-8H,(H,16,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114978
PNG
(2-furancarboxylic acid [(Z)-[amino-(3-methylphenyl...)
Show SMILES Cc1cccc(c1)C(N)=NOC(=O)c1ccco1
Show InChI InChI=1S/C13H12N2O3/c1-9-4-2-5-10(8-9)12(14)15-18-13(16)11-6-3-7-17-11/h2-8H,1H3,(H2,14,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114980
PNG
(3-chloranyl-N-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1...)
Show SMILES Cc1cc(NC(=O)c2nn3cccnc3c2Cl)no1
Show InChI InChI=1S/C11H8ClN5O2/c1-6-5-7(16-19-6)14-11(18)9-8(12)10-13-3-2-4-17(10)15-9/h2-5H,1H3,(H,14,16,18)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49439
PNG
(2-[(4-chlorobenzyl)thio]-3H-imidazo[4,5-c]pyridine...)
Show SMILES Clc1ccc(CSc2nc3ccncc3[nH]2)cc1
Show InChI InChI=1S/C13H10ClN3S/c14-10-3-1-9(2-4-10)8-18-13-16-11-5-6-15-7-12(11)17-13/h1-7H,8H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49454
PNG
((2Z)-2-(1-anilinoethylidene)-1-benzothiophen-3-one...)
Show SMILES CC(=Nc1ccccc1)c1sc2ccccc2c1O
Show InChI InChI=1S/C16H13NOS/c1-11(17-12-7-3-2-4-8-12)16-15(18)13-9-5-6-10-14(13)19-16/h2-10,18H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114990
PNG
(MLS000576863 | N'-(2-thienylmethylene)-1,4,5,6...)
Show SMILES O=C(NN=Cc1cccs1)c1[nH]nc2CCCc12
Show InChI InChI=1S/C12H12N4OS/c17-12(16-13-7-8-3-2-6-18-8)11-9-4-1-5-10(9)14-15-11/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM83558
PNG
(1-[4-[(4-chlorobenzyl)amino]-3-nitro-phenyl]-3-met...)
Show SMILES Cc1cc(O)n(c1O)-c1ccc(NCc2ccc(Cl)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-9,20,23-24H,10H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM114994
PNG
(MLS000589024 | N-[(E)-(5-methyl-2-thienyl)methylen...)
Show SMILES Cc1ccc(\C=N\NC(=O)c2ccccn2)s1
Show InChI InChI=1S/C12H11N3OS/c1-9-5-6-10(17-9)8-14-15-12(16)11-4-2-3-7-13-11/h2-8H,1H3,(H,15,16)/b14-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115000
PNG
(MLS000335592 | N-cyclohexyl-1-(4-fluorophenyl)-2,5...)
Show SMILES Cc1cc(C(=O)NC2CCCCC2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C19H23FN2O/c1-13-12-18(19(23)21-16-6-4-3-5-7-16)14(2)22(13)17-10-8-15(20)9-11-17/h8-12,16H,3-7H2,1-2H3,(H,21,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49665
PNG
(4-(1-benzofuran-2-yl)-N-(2-methoxyethyl)-1,3-thiaz...)
Show SMILES COCCNc1nc(cs1)-c1cc2ccccc2o1
Show InChI InChI=1S/C14H14N2O2S/c1-17-7-6-15-14-16-11(9-19-14)13-8-10-4-2-3-5-12(10)18-13/h2-5,8-9H,6-7H2,1H3,(H,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115001
PNG
(3-[(2-fluorophenyl)sulfanylmethyl]-1,2,3-benzotria...)
Show SMILES Fc1ccccc1SCn1nnc2ccccc2c1=O
Show InChI InChI=1S/C14H10FN3OS/c15-11-6-2-4-8-13(11)20-9-18-14(19)10-5-1-3-7-12(10)16-17-18/h1-8H,9H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49809
PNG
(2-[(E)-2-(3-methylphenyl)ethenyl]-1H-quinazolin-4-...)
Show SMILES Cc1cccc(C=Cc2nc3ccccc3c(=O)[nH]2)c1
Show InChI InChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16-18-15-8-3-2-7-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115007
PNG
(2-(4-methyl-3-nitro-anilino)nicotinamide | 2-(4-me...)
Show SMILES Cc1ccc(Nc2ncccc2C(N)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H12N4O3/c1-8-4-5-9(7-11(8)17(19)20)16-13-10(12(14)18)3-2-6-15-13/h2-7H,1H3,(H2,14,18)(H,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49719
PNG
(2-chloranyl-3-[2-(4-fluorophenyl)-1,2,3,4-tetrazol...)
Show SMILES Fc1ccc(cc1)-n1nnc(n1)-c1cccnc1Cl
Show InChI InChI=1S/C12H7ClFN5/c13-11-10(2-1-7-15-11)12-16-18-19(17-12)9-5-3-8(14)4-6-9/h1-7H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM74916
PNG
((5Z)-3-ethyl-5-(phenylazanylmethylidene)-2-sulfany...)
Show SMILES CCn1c(O)c(C=Nc2ccccc2)sc1=S
Show InChI InChI=1S/C12H12N2OS2/c1-2-14-11(15)10(17-12(14)16)8-13-9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115010
PNG
(3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-m...)
Show SMILES CC(N(C)C(=O)CCc1nnc(CCC2CCCCC2)o1)c1cccs1
Show InChI InChI=1S/C20H29N3O2S/c1-15(17-9-6-14-26-17)23(2)20(24)13-12-19-22-21-18(25-19)11-10-16-7-4-3-5-8-16/h6,9,14-16H,3-5,7-8,10-13H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115011
PNG
(5-[[3-(methoxymethyl)-1-pyrrolidinyl]methyl]-3-thi...)
Show SMILES COCC1CCN(Cc2nc(no2)-c2cccs2)C1
Show InChI InChI=1S/C13H17N3O2S/c1-17-9-10-4-5-16(7-10)8-12-14-13(15-18-12)11-3-2-6-19-11/h2-3,6,10H,4-5,7-9H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM93816
PNG
(2-[2-(2-bromanyl-4-chloranyl-phenoxy)ethylsulfanyl...)
Show SMILES Clc1ccc(OCCSc2ncccn2)c(Br)c1
Show InChI InChI=1S/C12H10BrClN2OS/c13-10-8-9(14)2-3-11(10)17-6-7-18-12-15-4-1-5-16-12/h1-5,8H,6-7H2
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM72483
PNG
(2-[1-(2-methylpropyl)-4-[(5-methyl-2-thiophenyl)me...)
Show SMILES CC(C)CN1CCN(Cc2ccc(C)s2)CC1CCO
Show InChI InChI=1S/C16H28N2OS/c1-13(2)10-18-8-7-17(11-15(18)6-9-19)12-16-5-4-14(3)20-16/h4-5,13,15,19H,6-12H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115019
PNG
(2-(4-methylphenyl)imidazo[1,2-a]pyrimidine | 2-(p-...)
Show SMILES Cc1ccc(cc1)-c1cn2cccnc2n1
Show InChI InChI=1S/C13H11N3/c1-10-3-5-11(6-4-10)12-9-16-8-2-7-14-13(16)15-12/h2-9H,1H3
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n/an/an/an/a 6.76E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115020
PNG
((E)-2-cyano-3-(1-cyclohexyl-2,5-dimethyl-3-pyrroly...)
Show SMILES COCCNC(=O)C(=C\c1cc(C)n(C2CCCCC2)c1C)\C#N
Show InChI InChI=1S/C19H27N3O2/c1-14-11-16(12-17(13-20)19(23)21-9-10-24-3)15(2)22(14)18-7-5-4-6-8-18/h11-12,18H,4-10H2,1-3H3,(H,21,23)/b17-12+
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n/an/an/an/a 6.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM49904
PNG
(1-(6-fluoranylpyridin-2-yl)-4-phenyl-pyrazol-3-ami...)
Show SMILES Nc1nn(cc1-c1ccccc1)-c1cccc(F)n1
Show InChI InChI=1S/C14H11FN4/c15-12-7-4-8-13(17-12)19-9-11(14(16)18-19)10-5-2-1-3-6-10/h1-9H,(H2,16,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115027
PNG
(4H-3,1-benzothiazin-2-yl(2-pyridylmethyl)amine | M...)
Show SMILES C(N=C1Nc2ccccc2CS1)c1ccccn1
Show InChI InChI=1S/C14H13N3S/c1-2-7-13-11(5-1)10-18-14(17-13)16-9-12-6-3-4-8-15-12/h1-8H,9-10H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115038
PNG
(2,4-bis(azanyl)-6-[(4-bromophenyl)amino]pyrimidine...)
Show SMILES Nc1nc(N)c(C#N)c(Nc2ccc(Br)cc2)n1
Show InChI InChI=1S/C11H9BrN6/c12-6-1-3-7(4-2-6)16-10-8(5-13)9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18)
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n/an/an/an/a 6.74E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115049
PNG
(4-[(2-bromanyl-4-methyl-phenyl)hydrazinylidene]cyc...)
Show SMILES Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1
Show InChI InChI=1S/C13H11BrN2O/c1-9-2-7-13(12(14)8-9)16-15-10-3-5-11(17)6-4-10/h2-8,17H,1H3
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n/an/an/an/a 6.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM115057
PNG
(1-hydroxy-4-oxido-3-p-phenetyl-quinoxalin-4-ium-2-...)
Show SMILES CCOc1ccc(cc1)-c1[n+]([O-])c2ccccc2n(O)c1=O
Show InChI InChI=1S/C16H14N2O4/c1-2-22-12-9-7-11(8-10-12)15-16(19)18(21)14-6-4-3-5-13(14)17(15)20/h3-10,21H,2H2,1H3
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n/an/an/an/a 6.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%