Compile Data Set for Download or QSAR

Found 7049 hits with Last Name = 'hao' and Initial = 'w'   

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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50457437 (CHEBI:71223 | Folotyn | PDX | Pralatrexate) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0130	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.ejmech.2021.113218 BindingDB Entry DOI: 10.7270/Q2PN99PG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19423 (HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...) Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1 Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	<0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...				Bioorg Med Chem 24: 4008-4015 (2016) Article DOI: 10.1016/j.bmc.2016.06.040 BindingDB Entry DOI: 10.7270/Q23B6220
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from dopamine D3 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...				Bioorg Med Chem Lett 25: 3970-4 (2015) Article DOI: 10.1016/j.bmcl.2015.07.030 BindingDB Entry DOI: 10.7270/Q2CC12G9
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304444 ((R)-(4-(3-isopropyl-4-(5-(prop-1-en-2-yl)-4-(trifl...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)=C)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C23H29F3N4O3S/c1-14(2)18-11-27-22(28-21(18)23(24,25)26)30-9-8-29(12-19(30)15(3)4)17-7-6-16(13-31)20(10-17)34(5,32)33/h6-7,10-11,15,19,31H,1,8-9,12-13H2,2-5H3/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177012 (CHEMBL3814153 | US10144715, Compound 7-32) Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304505 ((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177012 (CHEMBL3814153 | US10144715, Compound 7-32) Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304452 ((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...) Show SMILES CSCc1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26F4N4O2S2/c1-13(2)17-11-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(12-32-3)19(27-20)21(23,24)25/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177016 (CHEMBL3814501) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50192752 (CHEMBL3905741) Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F |r| Show InChI InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) Article DOI: 10.1016/j.bmcl.2016.08.089 BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304526 ((R)-5-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Br)c(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H22BrF3N4O2S/c1-12(2)16-11-26(13-5-4-6-14(9-13)30(3,28)29)7-8-27(16)18-24-10-15(20)17(25-18)19(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from dopamine D2 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...				Bioorg Med Chem Lett 25: 3970-4 (2015) Article DOI: 10.1016/j.bmcl.2015.07.030 BindingDB Entry DOI: 10.7270/Q2CC12G9
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108220 (5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...) Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1 Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.17	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177010 (CHEMBL3814006) Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1 Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50027656 (CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.30	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.ejmech.2021.113218 BindingDB Entry DOI: 10.7270/Q2PN99PG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108219 (5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...) Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1 Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.46	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19423 (HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...) Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1 Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...				Bioorg Med Chem 24: 4008-4015 (2016) Article DOI: 10.1016/j.bmc.2016.06.040 BindingDB Entry DOI: 10.7270/Q23B6220
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50409510 (CHEMBL308480) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC2CC(=O)c3ccccc3C2)CC1 Show InChI InChI=1S/C23H24FNO2/c24-20-7-5-17(6-8-20)23(27)18-9-11-25(12-10-18)15-16-13-19-3-1-2-4-21(19)22(26)14-16/h1-8,16,18H,9-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	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.ejmech.2021.113964 BindingDB Entry DOI: 10.7270/Q2BP06TV
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM82247 (8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...) Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r| Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-23390 from dopamine D1 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...				Bioorg Med Chem Lett 25: 3970-4 (2015) Article DOI: 10.1016/j.bmcl.2015.07.030 BindingDB Entry DOI: 10.7270/Q2CC12G9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50403163 (OXITRIPTAN) Show SMILES N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O Show InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation...				Bioorg Med Chem Lett 25: 3970-4 (2015) Article DOI: 10.1016/j.bmcl.2015.07.030 BindingDB Entry DOI: 10.7270/Q2CC12G9
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108222 (2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...) Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12 Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.93	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304419 ((R)-(2-fluoro-4-(4-(5-(hydroxymethyl)-4-(trifluoro...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1cc(F)c(CO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26F4N4O4S/c1-12(2)17-9-28(14-6-16(22)15(11-31)18(7-14)34(3,32)33)4-5-29(17)20-26-8-13(10-30)19(27-20)21(23,24)25/h6-8,12,17,30-31H,4-5,9-11H2,1-3H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304616 ((S)-2-isopropyl-4-(3-(methylsulfonyl)phenyl)-1-(((...) Show SMILES CC(C)[C@H]1CN(CCN1C(=O)C1CC[C@@](C)(O)CC1)c1cccc(c1)S(C)(=O)=O |r,wU:14.16,wD:3.2,14.15,(-5.5,4.22,;-3.96,4.22,;-3.19,2.89,;-3.19,5.56,;-1.65,5.56,;-.88,6.89,;-1.65,8.22,;-3.19,8.22,;-3.96,6.89,;-5.5,6.89,;-6.27,5.56,;-6.27,8.22,;-7.81,8.22,;-8.58,9.56,;-7.81,10.89,;-8.58,12.22,;-7.04,12.22,;-6.27,10.89,;-5.5,9.56,;.66,6.89,;1.43,5.56,;2.97,5.56,;3.74,6.89,;2.97,8.22,;1.43,8.22,;3.74,9.56,;2.97,10.89,;5.07,10.33,;5.07,8.79,)| Show InChI InChI=1S/C22H34N2O4S/c1-16(2)20-15-23(18-6-5-7-19(14-18)29(4,27)28)12-13-24(20)21(25)17-8-10-22(3,26)11-9-17/h5-7,14,16-17,20,26H,8-13,15H2,1-4H3/t17?,20-,22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304523 ((R)-2-isopropyl-1-(6-methyl-5-(trifluoromethyl)pyr...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ccc(c(C)n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26F3N3O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304525 ((R)-2-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(C)(C)O)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(22(24,25)26)19(28-20)21(3,4)31/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304681 ((4-((S)-3-isopropyl-4-(((1r,4S)-4-methoxy-4-(trifl...) Show SMILES CO[C@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F |r,wU:2.1,wD:5.5,12.13,2.32,(-4.86,4.25,;-5.95,3.16,;-5.55,1.67,;-4.06,2.07,;-2.98,.98,;-3.37,-.51,;-2.28,-1.59,;-.8,-1.2,;-.4,.29,;1.09,.69,;2.18,-.4,;1.78,-1.89,;.29,-2.28,;-.11,-3.77,;-1.59,-4.17,;.98,-4.86,;3.67,,;4.75,-1.09,;6.24,-.69,;6.64,.8,;8.13,1.2,;8.53,2.68,;5.55,1.89,;4.06,1.49,;5.95,3.37,;7.44,2.98,;6.35,4.86,;4.46,3.77,;-4.86,-.9,;-5.95,.18,;-7.04,2.07,;-8.53,2.47,;-6.64,3.56,;-7.44,.58,)| Show InChI InChI=1S/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
DCN1-like protein 5 (Homo sapiens)	BDBM50525313 (CHEMBL4592844) Show SMILES Cc1ccc(cc1)-c1nc(SCC#C)nc(Sc2nccs2)c1C#N Show InChI InChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zhengzhou University Curated by ChEMBL					Assay Description Binding affinity to N-terminal GST tagged recombinant DCN5 (unknown origin) (47 to 237 residues) expressed in Escherichia coli BL21(DE3) assessed as ...				J Med Chem 62: 5382-5403 (2019) Article DOI: 10.1021/acs.jmedchem.9b00003 BindingDB Entry DOI: 10.7270/Q2GT5RM9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50223744 (CHEMBL155486) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC2CC(=O)c3ccccc3C2)CC1 Show InChI InChI=1S/C23H23FN2O2/c24-18-5-6-20-22(13-18)28-25-23(20)16-7-9-26(10-8-16)14-15-11-17-3-1-2-4-19(17)21(27)12-15/h1-6,13,15-16H,7-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	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.ejmech.2021.113964 BindingDB Entry DOI: 10.7270/Q2BP06TV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50366495 ((+)butaclamol | CHEMBL1255588) Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r| Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid...				Bioorg Med Chem Lett 25: 3970-4 (2015) Article DOI: 10.1016/j.bmcl.2015.07.030 BindingDB Entry DOI: 10.7270/Q2CC12G9
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304682 ((4-((S)-3-isopropyl-4-(((1s,4R)-4-methoxy-4-(trifl...) Show SMILES CO[C@@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F |r,wU:2.32,wD:5.5,12.13,2.1,(-4.86,4.25,;-5.95,3.16,;-5.55,1.67,;-4.06,2.07,;-2.98,.98,;-3.37,-.51,;-2.28,-1.59,;-.8,-1.2,;-.4,.29,;1.09,.69,;2.18,-.4,;1.78,-1.89,;.29,-2.28,;-.11,-3.77,;-1.59,-4.17,;.98,-4.86,;3.67,,;4.75,-1.09,;6.24,-.69,;6.64,.8,;8.13,1.2,;8.53,2.68,;5.55,1.89,;4.06,1.49,;5.95,3.37,;7.44,2.98,;6.35,4.86,;4.46,3.77,;-4.86,-.9,;-5.95,.18,;-7.04,2.07,;-8.53,2.47,;-6.64,3.56,;-7.44,.58,)| Show InChI InChI=1S/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 | US10144715, Compound 19-1) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50177016 (CHEMBL3814501) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM304505 ((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 | US10144715, Compound 19-1) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304512 ((R)-2-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)p...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(-c2nc(C)cs2)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C24H28F3N5O3S2/c1-14(2)19-11-31(7-8-32(19)23-28-10-16(12-33)21(30-23)24(25,26)27)17-5-6-18(20(9-17)37(4,34)35)22-29-15(3)13-36-22/h5-6,9-10,13-14,19,33H,7-8,11-12H2,1-4H3/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304431 (1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)O)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26F4N4O3S/c1-12(2)17-11-28(14-5-6-16(22)18(9-14)33(4,31)32)7-8-29(17)20-26-10-15(13(3)30)19(27-20)21(23,24)25/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3/t13?,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304441 ((R)-5-(4-(5-acetyl-4-(trifluoromethyl)pyrimidin-2-...) Show SMILES CNS(=O)(=O)c1cc(ccc1F)N1CCN([C@@H](C1)c1ccc(F)cc1)c1ncc(C(C)=O)c(n1)C(F)(F)F |r| Show InChI InChI=1S/C24H22F5N5O3S/c1-14(35)18-12-31-23(32-22(18)24(27,28)29)34-10-9-33(13-20(34)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)38(36,37)30-2/h3-8,11-12,20,30H,9-10,13H2,1-2H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177015 (CHEMBL3814206 | US10144715, Compound 19-1) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) Article DOI: 10.1016/j.bmcl.2016.08.089 BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50192753 (CHEMBL3985591) Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(nc(C)n1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O2S/c1-12(2)20-19-14(10-28(20)18-9-17(21(22,23)24)25-13(3)26-18)11-29(27-19)15-6-5-7-16(8-15)32(4,30)31/h5-9,11-12,20H,10H2,1-4H3/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) Article DOI: 10.1016/j.bmcl.2016.08.089 BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304514 ((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)c(n1)C(F)(F)F)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C26H34BF3N4O4/c1-17(2)20-15-33(23(35)36-16-18-10-8-7-9-11-18)12-13-34(20)22-31-14-19(21(32-22)26(28,29)30)27-37-24(3,4)25(5,6)38-27/h7-11,14,17,20H,12-13,15-16H2,1-6H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304522 ((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(C)n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304524 (1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C#N)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C20H21F4N5O2S/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19/h4-5,8,10,12,17H,6-7,11H2,1-3H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108216 (5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...) Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12 Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.19	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108223 (2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...) Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12 Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.48	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM108221 (5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...) Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12 Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.62	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
Nankai University					Assay Description To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...				Chembiochem 14: 1239-47 (2013) Article DOI: 10.1002/cbic.201300197 BindingDB Entry DOI: 10.7270/Q2NS0SHP
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50177011 (CHEMBL3815014 | US10144715, Compound 7-13) Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting				J Med Chem 59: 3264-71 (2016) Article DOI: 10.1021/acs.jmedchem.5b02029 BindingDB Entry DOI: 10.7270/Q2XP76V7
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50192757 (CHEMBL3914727) Show SMILES COc1cc(nc(C)n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C21H25N5O3S/c1-13(2)21-20-15(11-25(21)18-10-19(29-4)23-14(3)22-18)12-26(24-20)16-7-6-8-17(9-16)30(5,27)28/h6-10,12-13,21H,11H2,1-5H3/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) Article DOI: 10.1016/j.bmcl.2016.08.089 BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM155261 (US9006244, E4a | US9814715, Example 4, isomer 1) Show SMILES CC(C)[C@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F |r| Show InChI InChI=1S/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US9006244 (2015) BindingDB Entry DOI: 10.7270/Q2X92911
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM304506 ((R)-5-bromo-2-(4-(4-fluoro-3-(methylsulfonyl)pheny...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Br)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C19H21BrF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM304509 ((R)-2-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)p...) Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)C#N)c1ccc(CCO)c(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C25H32F3N5O3S/c1-16(2)20-14-32(18-7-6-17(8-11-34)21(12-18)37(5,35)36)9-10-33(20)23-30-13-19(24(3,4)15-29)22(31-23)25(26,27)28/h6-7,12-13,16,20,34H,8-11,14H2,1-5H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...				US Patent US10144715 (2018) BindingDB Entry DOI: 10.7270/Q2PV6NFD
					More data for this Ligand-Target Pair

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