Compile Data Set for Download or QSAR

Found 7039 hits with Last Name = 'jia' and Initial = 'h'   

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
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18860 ((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...) Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r| Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha (unknown origin) expressed in sf9 cells by scintillation proximity assay				Proc Natl Acad Sci U S A 104: 15490-5 (2007) Article DOI: 10.1073/pnas.0702759104 BindingDB Entry DOI: 10.7270/Q2JW8DPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18869 (2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...) Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells				Bioorg Med Chem 20: 4862-71 (2012) Article DOI: 10.1016/j.bmc.2012.05.057 BindingDB Entry DOI: 10.7270/Q28P61K9
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50505284 (CHEMBL4576324) Show SMILES CNC(=O)C[C@H]1CCCN(C1)C1CCN(CC[C@@H](\C(CN(C)C(=O)c2cc(Cl)cc(Cl)c2)=N\OC)c2ccc(Cl)c(Cl)c2)CC1 |r| Show InChI InChI=1S/C33H43Cl4N5O3/c1-38-32(43)15-22-5-4-11-42(20-22)27-8-12-41(13-9-27)14-10-28(23-6-7-29(36)30(37)18-23)31(39-45-3)21-40(2)33(44)24-16-25(34)19-26(35)17-24/h6-7,16-19,22,27-28H,4-5,8-15,20-21H2,1-3H3,(H,38,43)/b39-31+/t22-,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [125I][MePhe]NKB from human NK3 receptor expressed in CHO cells membranes				J Med Chem 62: 8881-8914 (2019) Article DOI: 10.1021/acs.jmedchem.9b00017 BindingDB Entry DOI: 10.7270/Q27084PF
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50115668 (3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18860 ((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...) Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r| Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18869 (2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...) Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay				Proc Natl Acad Sci U S A 104: 15490-5 (2007) Article DOI: 10.1073/pnas.0702759104 BindingDB Entry DOI: 10.7270/Q2JW8DPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-K receptor (Homo sapiens (Human))	BDBM50505284 (CHEMBL4576324) Show SMILES CNC(=O)C[C@H]1CCCN(C1)C1CCN(CC[C@@H](\C(CN(C)C(=O)c2cc(Cl)cc(Cl)c2)=N\OC)c2ccc(Cl)c(Cl)c2)CC1 |r| Show InChI InChI=1S/C33H43Cl4N5O3/c1-38-32(43)15-22-5-4-11-42(20-22)27-8-12-41(13-9-27)14-10-28(23-6-7-29(36)30(37)18-23)31(39-45-3)21-40(2)33(44)24-16-25(34)19-26(35)17-24/h6-7,16-19,22,27-28H,4-5,8-15,20-21H2,1-3H3,(H,38,43)/b39-31+/t22-,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]NKA from human NK2 receptor expressed in CHO cells membranes				J Med Chem 62: 8881-8914 (2019) Article DOI: 10.1021/acs.jmedchem.9b00017 BindingDB Entry DOI: 10.7270/Q27084PF
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50343621 (1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)pi...) Show SMILES [O-][N+](=O)c1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 Show InChI InChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50396980 (CHEMBL2171169) Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter				J Med Chem 55: 8066-74 (2012) Article DOI: 10.1021/jm300917h BindingDB Entry DOI: 10.7270/Q2TD9ZGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50036402 (CHEMBL46882 | N-[3,5-dimethyl-4-(4'-hydroxy-3'-iso...) Show SMILES CC(C)c1cc(Oc2c(C)cc(NC(=O)C(O)=O)cc2C)ccc1O Show InChI InChI=1S/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					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	US Patent	0.5	-54.0	2.56	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM159251 (US9034874, 2.2) Show SMILES O=C(OC1CCN(CC1)c1cc[nH]c(=O)c1)N1CCN(CC1)C1CCC1 Show InChI InChI=1S/C19H28N4O3/c24-18-14-16(4-7-20-18)21-8-5-17(6-9-21)26-19(25)23-12-10-22(11-13-23)15-2-1-3-15/h4,7,14-15,17H,1-3,5-6,8-13H2,(H,20,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50036402 (CHEMBL46882 | N-[3,5-dimethyl-4-(4'-hydroxy-3'-iso...) Show SMILES CC(C)c1cc(Oc2c(C)cc(NC(=O)C(O)=O)cc2C)ccc1O Show InChI InChI=1S/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18860 ((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...) Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r| Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay				Proc Natl Acad Sci U S A 104: 15490-5 (2007) Article DOI: 10.1073/pnas.0702759104 BindingDB Entry DOI: 10.7270/Q2JW8DPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50259004 (1'-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4'pip...) Show SMILES Fc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1 Show InChI InChI=1S/C19H20FNO/c20-17-7-5-15(6-8-17)13-21-11-9-19(10-12-21)18-4-2-1-3-16(18)14-22-19/h1-8H,9-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals Beijing Normal University Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay				J Med Chem 56: 3478-91 (2013) Article DOI: 10.1021/jm301734g BindingDB Entry DOI: 10.7270/Q28W3FN3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells				Bioorg Med Chem 20: 4862-71 (2012) Article DOI: 10.1016/j.bmc.2012.05.057 BindingDB Entry DOI: 10.7270/Q28P61K9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50058020 (4-[1-((E)-3-Iodo-allyl)-piperidin-4-ylmethoxy]-ben...) Show SMILES I\C=C\CN1CCC(COc2ccc(cc2)C#N)CC1 Show InChI InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals Beijing Normal University Curated by ChEMBL					Assay Description Binding affinity to human brain sigma1 receptor				J Med Chem 56: 3478-91 (2013) Article DOI: 10.1021/jm301734g BindingDB Entry DOI: 10.7270/Q28W3FN3
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18860 ((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...) Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r| Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50396979 (CHEMBL2171170) Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(cc2)C(C)(C)C)C(C)C)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C28H42N8O4/c1-17(2)35(13-7-12-30-27(39)34-19-10-8-18(9-11-19)28(3,4)5)14-20-22(37)23(38)26(40-20)36-16-33-21-24(29-6)31-15-32-25(21)36/h8-11,15-17,20,22-23,26,37-38H,7,12-14H2,1-6H3,(H,29,31,32)(H2,30,34,39)/t20-,22-,23-,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter				J Med Chem 55: 8066-74 (2012) Article DOI: 10.1021/jm300917h BindingDB Entry DOI: 10.7270/Q2TD9ZGG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50343619 (1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)pi...) Show SMILES Brc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 Show InChI InChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50254013 (3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]t...) Show SMILES Cc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N Show InChI InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.790	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.2022.114326 BindingDB Entry DOI: 10.7270/Q28D01B4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50432550 (CHEMBL2347001) Show SMILES FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1 Show InChI InChI=1S/C21H24FNO2/c22-11-14-24-19-7-5-17(6-8-19)15-23-12-9-21(10-13-23)20-4-2-1-3-18(20)16-25-21/h1-8H,9-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals Beijing Normal University Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay				J Med Chem 56: 3478-91 (2013) Article DOI: 10.1021/jm301734g BindingDB Entry DOI: 10.7270/Q28W3FN3
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50343620 (1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)pip...) Show SMILES Ic1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 Show InChI InChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50274809 (3,5-Diiodo-4-(4'-hydroxy-3'-isopropylphenoxy)benzy...) Show SMILES CC(C)c1cc(Oc2c(I)cc(CP(O)(O)=O)cc2I)ccc1O Show InChI InChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (docked)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50343618 (1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)p...) Show SMILES Fc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 Show InChI InChI=1S/C19H21FN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50580277 (CHEMBL5088258) Show SMILES Nc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(nc32)-c2ccco2)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01155 BindingDB Entry DOI: 10.7270/Q2R49VN3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter				Bioorg Med Chem 21: 856-68 (2013) Article DOI: 10.1016/j.bmc.2012.12.016 BindingDB Entry DOI: 10.7270/Q2JD4Z4M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM159252 (US9034874, 2.3) Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1cc[nH]c(=O)c1 Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-4-7-21(8-5-16)15-3-6-19-17(23)13-15/h3,6,13-14,16H,4-5,7-12H2,1-2H3,(H,19,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50343622 (1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)-...) Show SMILES Cc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 Show InChI InChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50580282 (CHEMBL5079065) Show SMILES Nc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(nn12)-c1ccco1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01155 BindingDB Entry DOI: 10.7270/Q2R49VN3
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50274812 (CHEMBL457528 | [3,5-Diiodo-4-(4'-hydroxy-3'-isopro...) Show SMILES CC(C)c1cc(Oc2c(I)cc(OCP(O)(O)=O)cc2I)ccc1O Show InChI InChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50115668 (3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM159248 (US9034874, 1.5) Show SMILES Cn1nc(ccc1=O)N1CCC(CC1)OC(=O)N1CCN(CC1)C1CCC1 Show InChI InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM159246 (US9034874, 1.3) Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C17H27N5O3/c1-13(2)20-9-11-22(12-10-20)17(24)25-14-5-7-21(8-6-14)15-3-4-16(23)19-18-15/h3-4,13-14H,5-12H2,1-2H3,(H,19,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					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	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter				Bioorg Med Chem 21: 856-68 (2013) Article DOI: 10.1016/j.bmc.2012.12.016 BindingDB Entry DOI: 10.7270/Q2JD4Z4M
					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	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter				Bioorg Med Chem 21: 856-68 (2013) Article DOI: 10.1016/j.bmc.2012.12.016 BindingDB Entry DOI: 10.7270/Q2JD4Z4M
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM159253 (US9034874, 3.1) Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]c1 Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-5-7-21(8-6-16)15-3-4-17(23)19-13-15/h3-4,13-14,16H,5-12H2,1-2H3,(H,19,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
NOVARTIS AG US Patent					Assay Description The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM86180 (CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...) Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1 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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	US Patent	1.24	-51.7	2.52	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					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	1.24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 20: 4862-71 (2012) Article DOI: 10.1016/j.bmc.2012.05.057 BindingDB Entry DOI: 10.7270/Q28P61K9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50505284 (CHEMBL4576324) Show SMILES CNC(=O)C[C@H]1CCCN(C1)C1CCN(CC[C@@H](\C(CN(C)C(=O)c2cc(Cl)cc(Cl)c2)=N\OC)c2ccc(Cl)c(Cl)c2)CC1 |r| Show InChI InChI=1S/C33H43Cl4N5O3/c1-38-32(43)15-22-5-4-11-42(20-22)27-8-12-41(13-9-27)14-10-28(23-6-7-29(36)30(37)18-23)31(39-45-3)21-40(2)33(44)24-16-25(34)19-26(35)17-24/h6-7,16-19,22,27-28H,4-5,8-15,20-21H2,1-3H3,(H,38,43)/b39-31+/t22-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]Sar SP from human NK1 receptor expressed in CHO cells membranes				J Med Chem 62: 8881-8914 (2019) Article DOI: 10.1021/acs.jmedchem.9b00017 BindingDB Entry DOI: 10.7270/Q27084PF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM159244 (US9034874, 1.1) Show SMILES O=C(OC1CCN(CC1)c1ccc(=O)[nH]n1)N1CCN(CC1)C1CCC1 Show InChI InChI=1S/C18H27N5O3/c24-17-5-4-16(19-20-17)22-8-6-15(7-9-22)26-18(25)23-12-10-21(11-13-23)14-2-1-3-14/h4-5,14-15H,1-3,6-13H2,(H,20,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50274846 (CHEMBL511862 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...) Show SMILES CC(C)c1cc(Oc2c(Br)cc(NCP(O)(O)=O)cc2Br)ccc1O Show InChI InChI=1S/C16H18Br2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM159253 (US9034874, 3.1) Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]c1 Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-5-7-21(8-6-16)15-3-4-17(23)19-13-15/h3-4,13-14,16H,5-12H2,1-2H3,(H,19,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...				US Patent US9034874 (2015) BindingDB Entry DOI: 10.7270/Q2C82819
					More data for this Ligand-Target Pair
Emopamil-binding protein-like (Homo sapiens (Human))	BDBM50424041 (CHEMBL2314420) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OO Show InChI InChI=1S/C22H30N2O3/c1-26-21-10-9-20(18-22(21)27-25)11-13-24-16-14-23(15-17-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,18,25H,5,8,11-17H2,1H3	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Binding affinity to emopamil binding protein (unknown origin)				Bioorg Med Chem 21: 215-22 (2012) Article DOI: 10.1016/j.bmc.2012.10.038 BindingDB Entry DOI: 10.7270/Q2VM4DKP
					More data for this Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (Homo sapiens (Human))	BDBM50338990 (1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals Beijing Normal University Curated by ChEMBL					Assay Description Binding affinity to EBP (unknown origin)				J Med Chem 56: 3478-91 (2013) Article DOI: 10.1021/jm301734g BindingDB Entry DOI: 10.7270/Q28W3FN3
					More data for this Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (Homo sapiens (Human))	BDBM50338990 (1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Radiopharmaceuticals (Beijing Normal University) Curated by ChEMBL					Assay Description Binding affinity to emopamil binding protein				Bioorg Med Chem 19: 2911-7 (2011) Article DOI: 10.1016/j.bmc.2011.03.037 BindingDB Entry DOI: 10.7270/Q2QJ7HN1
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50432555 (CHEMBL2347002) Show SMILES COc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1 Show InChI InChI=1S/C20H23NO2/c1-22-18-8-6-16(7-9-18)14-21-12-10-20(11-13-21)19-5-3-2-4-17(19)15-23-20/h2-9H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Key Laboratory of Radiopharmaceuticals Beijing Normal University Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay				J Med Chem 56: 3478-91 (2013) Article DOI: 10.1021/jm301734g BindingDB Entry DOI: 10.7270/Q28W3FN3
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50274809 (3,5-Diiodo-4-(4'-hydroxy-3'-isopropylphenoxy)benzy...) Show SMILES CC(C)c1cc(Oc2c(I)cc(CP(O)(O)=O)cc2I)ccc1O Show InChI InChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Metabasis Therapeutics, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay				J Med Chem 51: 7075-93 (2009) Article DOI: 10.1021/jm800824d BindingDB Entry DOI: 10.7270/Q21V5DT5
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50116743 (3,5-Dichloro-N-{(R)-3-(3,4-dichloro-phenyl)-5-(4-{...) Show SMILES CCN(C\C(=N/OC)[C@H](CCN1CCC(CC1)n1c2ccccc2n(CC(=O)NCCOC)c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C38H44Cl4N6O5/c1-4-46(37(50)26-19-27(39)22-28(40)20-26)23-33(44-53-3)30(25-9-10-31(41)32(42)21-25)13-17-45-15-11-29(12-16-45)48-35-8-6-5-7-34(35)47(38(48)51)24-36(49)43-14-18-52-2/h5-10,19-22,29-30H,4,11-18,23-24H2,1-3H3,(H,43,49)/b44-33+/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]Sar SP from human NK1 receptor expressed in CHO cells membranes				J Med Chem 62: 8881-8914 (2019) Article DOI: 10.1021/acs.jmedchem.9b00017 BindingDB Entry DOI: 10.7270/Q27084PF
					More data for this Ligand-Target Pair

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