Compile Data Set for Download or QSAR

Found 11782 hits with Last Name = 'yu' and Initial = 'j'   

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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430798 (CHEMBL2335120) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27+,29+,31-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00372	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50214974 ((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...) Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00483	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430801 (CHEMBL2334776) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1 Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30+,32+,33-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00986	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50214981 ((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...) Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB KEGG B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0110	-62.5	0.570	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430802 (CHEMBL2334775) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27-,29-,31+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430803 (CHEMBL2334774) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1 Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30-,32-,33+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0200	-61.1	2.30	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430799 (CHEMBL2334772) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(O)=O)c1ccccc1 Show InChI InChI=1S/C37H41N5O6/c1-21-16-26(43)17-22(2)28(21)19-29(38)36(46)42-15-9-14-32(42)35(45)40-31(18-25-20-39-30-13-8-7-12-27(25)30)34(44)41-33(23(3)37(47)48)24-10-5-4-6-11-24/h4-8,10-13,16-17,20,29,31-33,39,43H,3,9,14-15,18-19,38H2,1-2H3,(H,40,45)(H,41,44)(H,47,48)/t29-,31-,32-,33+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0322	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0370	-59.5	18	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430800 (CHEMBL2334773) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(O)=O)c1ccco1 Show InChI InChI=1S/C35H39N5O7/c1-19-14-23(41)15-20(2)25(19)17-26(36)34(44)40-12-6-10-29(40)33(43)38-28(16-22-18-37-27-9-5-4-8-24(22)27)32(42)39-31(21(3)35(45)46)30-11-7-13-47-30/h4-5,7-9,11,13-15,18,26,28-29,31,37,41H,3,6,10,12,16-17,36H2,1-2H3,(H,38,43)(H,39,42)(H,45,46)/t26-,28-,29-,31+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0405	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM28661 (2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...) Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50085048 ((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...) Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1 Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0497	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50099491 (2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...) Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	Purchase CHEBI CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0541	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARalpha LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor (Rattus norvegicus (rat))	BDBM50122294 (CHEMBL292092 | N-(5-fluoro-2-phenoxyphenyl)-N-(2-(...) Show SMILES COc1ccc(OCCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1 Show InChI InChI=1S/C24H23F2NO4/c1-17(28)27(16-18-14-21(29-2)9-11-23(18)30-13-12-25)22-15-19(26)8-10-24(22)31-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Displacement of [11C]DAA1106 from PBR receptor in rat brain membrane				Bioorg Med Chem Lett 19: 1707-10 (2009) Article DOI: 10.1016/j.bmcl.2009.01.093 BindingDB Entry DOI: 10.7270/Q2C82B6C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297306 (CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...) Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1 Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297304 (CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...) Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50180197 ((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...) Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430806 (CHEMBL2334771) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(28-7-4-14-45-28)38-32(43)27(16-22-17-36-26-6-3-2-5-24(22)26)37-31(42)21-12-13-39(18-21)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-11,14,17,21,25,27,29,36,40H,1,12-13,15-16,18,34H2,(H2,35,41)(H,37,42)(H,38,43)/t21-,25+,27+,29-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.165	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50304633 (9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...) Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB KEGG B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.200	-55.4	80	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bradykinin B1 receptor (Homo sapiens (Human))	BDBM50243345 (CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...) Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1 Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor				J Med Chem 51: 3946-52 (2008) Article DOI: 10.1021/jm800199h BindingDB Entry DOI: 10.7270/Q2JH3N33
					More data for this Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor (Rattus norvegicus (rat))	BDBM50266889 (CHEMBL513922 | N-benzyl-N-ethyl-2-(7-methyl-8-oxo-...) Show SMILES CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(C)c1=O)-c1ccccc1 Show InChI InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Displacement of [11C]PK11195 from PBR receptor in rat brain membrane				Bioorg Med Chem Lett 19: 1707-10 (2009) Article DOI: 10.1016/j.bmcl.2009.01.093 BindingDB Entry DOI: 10.7270/Q2C82B6C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50401333 (CHEMBL1230584) Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc Curated by ChEMBL					Assay Description Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay				J Med Chem 55: 7786-95 (2012) Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bradykinin B1 receptor (Homo sapiens (Human))	BDBM50243345 (CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...) Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1 Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor				J Med Chem 51: 3946-52 (2008) Article DOI: 10.1021/jm800199h BindingDB Entry DOI: 10.7270/Q2JH3N33
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50049529 (CHEMBL3317476) Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)c(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C23H19ClF5N3O3S/c1-12(13-4-7-19(18(26)10-13)32-36(2,34)35)22(33)30-11-15-5-8-20(23(27,28)29)31-21(15)14-3-6-17(25)16(24)9-14/h3-10,12,32H,11H2,1-2H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay				Bioorg Med Chem Lett 24: 4044-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.072 BindingDB Entry DOI: 10.7270/Q2JH3NTH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50395060 (CHEMBL2163916) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(28-9-5-15-45-28)38-31(42)26(17-21-18-36-25-7-3-2-6-23(21)25)37-32(43)27-8-4-14-39(27)33(44)24(34)16-20-10-12-22(40)13-11-20/h2-3,5-7,9-13,15,18,24,26-27,29,36,40H,1,4,8,14,16-17,34H2,(H2,35,41)(H,37,43)(H,38,42)/t24-,26-,27-,29+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.221	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter				J Med Chem 55: 6224-36 (2012) Article DOI: 10.1021/jm300664y BindingDB Entry DOI: 10.7270/Q2T154S8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50260806 (CHEMBL497557 | N-(1-(6-(3-chloropyridin-4-yl)-5-(4...) Show SMILES CC(C)C(=O)NC1CCN(CC1)c1cnc(-c2ccc(cc2)C(F)(F)F)c(n1)-c1ccncc1Cl Show InChI InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)32-18-8-11-34(12-9-18)21-14-31-22(16-3-5-17(6-4-16)25(27,28)29)23(33-21)19-7-10-30-13-20(19)26/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,32,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurogen Corporation Curated by ChEMBL					Assay Description Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding				Bioorg Med Chem Lett 18: 3376-81 (2008) Article DOI: 10.1016/j.bmcl.2008.04.022 BindingDB Entry DOI: 10.7270/Q2QR4Z0T
					More data for this Ligand-Target Pair
Bradykinin B1 receptor (Homo sapiens (Human))	BDBM50243173 (CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...) Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor				J Med Chem 51: 3946-52 (2008) Article DOI: 10.1021/jm800199h BindingDB Entry DOI: 10.7270/Q2JH3N33
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 60: 3422-3437 (2017) Article DOI: 10.1021/acs.jmedchem.7b00241 BindingDB Entry DOI: 10.7270/Q2J105FT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B) (Homo sapiens (Human))	BDBM50166121 (CHEMBL3797480) Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1 Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...				Bioorg Med Chem Lett 26: 2719-23 (2016) Article DOI: 10.1016/j.bmcl.2016.03.111 BindingDB Entry DOI: 10.7270/Q2N29ZTZ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Rattus norvegicus (Rat))	BDBM50312840 (CHEMBL1076680 | US9139546, 16 | [11C](3',5'-dichlo...) Show SMILES COc1cc(cc(OC)c1-c1cc(Cl)cc(Cl)c1)C(O)c1cccs1 Show InChI InChI=1S/C19H16Cl2O3S/c1-23-15-8-12(19(22)17-4-3-5-25-17)9-16(24-2)18(15)11-6-13(20)10-14(21)7-11/h3-10,19,22H,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Binding affinity to rat brain CB2 receptor				Bioorg Med Chem Lett 20: 1565-8 (2010) Article DOI: 10.1016/j.bmcl.2010.01.074 BindingDB Entry DOI: 10.7270/Q2N29X34
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50395059 (CHEMBL2163917) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccoc1 Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.274	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter				J Med Chem 55: 6224-36 (2012) Article DOI: 10.1021/jm300664y BindingDB Entry DOI: 10.7270/Q2T154S8
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50430807 (CHEMBL2334770) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1 Show InChI InChI=1S/C35H38N6O5/c1-21(32(37)43)31(23-7-3-2-4-8-23)40-34(45)30(18-25-19-38-29-10-6-5-9-27(25)29)39-33(44)24-15-16-41(20-24)35(46)28(36)17-22-11-13-26(42)14-12-22/h2-14,19,24,28,30-31,38,42H,1,15-18,20,36H2,(H2,37,43)(H,39,44)(H,40,45)/t24-,28+,30+,31-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.296	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...				J Med Chem 56: 3102-14 (2013) Article DOI: 10.1021/jm400195y BindingDB Entry DOI: 10.7270/Q2KS6SW8
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB KEGG B.MOAD GoogleScholar	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.300	-54.4	37	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50049547 (CHEMBL3317484) Show SMILES CC(C(=O)NCc1ccc(nc1-c1cccs1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C21H19F4N3O3S2/c1-12(13-5-7-16(15(22)10-13)28-33(2,30)31)20(29)26-11-14-6-8-18(21(23,24)25)27-19(14)17-4-3-9-32-17/h3-10,12,28H,11H2,1-2H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay				Bioorg Med Chem Lett 24: 4044-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.072 BindingDB Entry DOI: 10.7270/Q2JH3NTH
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315206 ((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1 Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50049553 (CHEMBL2177428) Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay				Bioorg Med Chem Lett 24: 4044-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.072 BindingDB Entry DOI: 10.7270/Q2JH3NTH
					More data for this Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor (Rattus norvegicus (rat))	BDBM22032 (1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...) Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Displacement of [11C]PK11195 from PBR receptor in rat brain membrane				Bioorg Med Chem Lett 19: 1707-10 (2009) Article DOI: 10.1016/j.bmcl.2009.01.093 BindingDB Entry DOI: 10.7270/Q2C82B6C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurogen Corporation Curated by ChEMBL					Assay Description Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding				Bioorg Med Chem Lett 18: 3376-81 (2008) Article DOI: 10.1016/j.bmcl.2008.04.022 BindingDB Entry DOI: 10.7270/Q2QR4Z0T
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha) (Mus musculus (Mouse))	BDBM50433038 (CHEMBL2375957 | US8633204, 299) Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(N)=O)c1=O Show InChI InChI=1S/C22H25FN6O4/c1-11-15-8-16(12-7-17(23)20(32-2)26-9-12)21(31)29(19(15)28-22(25)27-11)13-3-5-14(6-4-13)33-10-18(24)30/h7-9,13-14H,3-6,10H2,1-2H3,(H2,24,30)(H2,25,27,28)/t13-,14-	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.312	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of mouse PI3Kalpha				Bioorg Med Chem Lett 23: 2787-92 (2013) Article DOI: 10.1016/j.bmcl.2013.02.020 BindingDB Entry DOI: 10.7270/Q2NZ890X
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50297310 ((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...) Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1	Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc Curated by ChEMBL					Assay Description Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 1 (Homo sapiens (Human))	BDBM50163592 ((3,4-Dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-(4-met...) Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)c1ccc2nc3OCCCc3cc2c1 Show InChI InChI=1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3/t13-,17+	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Binding affinity to mGluR1				Bioorg Med Chem 19: 102-10 (2011) Article DOI: 10.1016/j.bmc.2010.11.048 BindingDB Entry DOI: 10.7270/Q21R6QSS
					More data for this Ligand-Target Pair
Bradykinin B1 receptor (Homo sapiens (Human))	BDBM50371333 (CHEMBL256671) Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C19H16Cl2F4N2O4/c1-8(27-17(29)18(2,30)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16(28)31-3/h4-8,30H,1-3H3,(H,27,29)/t8-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradikinin B1 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 716-20 (2008) Article DOI: 10.1016/j.bmcl.2007.11.050 BindingDB Entry DOI: 10.7270/Q2GM8849
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha) (Mus musculus (Mouse))	BDBM50433032 (CHEMBL2376096) Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(O)=O)c1=O Show InChI InChI=1S/C22H25N5O5/c1-12-16-9-17(13-3-8-18(31-2)24-10-13)21(30)27(20(16)26-22(23)25-12)14-4-6-15(7-5-14)32-11-19(28)29/h3,8-10,14-15H,4-7,11H2,1-2H3,(H,28,29)(H2,23,25,26)/t14-,15-	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of mouse PI3Kalpha				Bioorg Med Chem Lett 23: 2787-92 (2013) Article DOI: 10.1016/j.bmcl.2013.02.020 BindingDB Entry DOI: 10.7270/Q2NZ890X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50180197 ((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...) Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50297307 (CHEMBL564226 | R-dimethindene) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 Show InChI InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50049528 (CHEMBL3317477) Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)c(C)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C24H22F5N3O3S/c1-13-10-16(4-7-18(13)25)22-17(6-9-21(31-22)24(27,28)29)12-30-23(33)14(2)15-5-8-20(19(26)11-15)32-36(3,34)35/h4-11,14,32H,12H2,1-3H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay				Bioorg Med Chem Lett 24: 4044-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.072 BindingDB Entry DOI: 10.7270/Q2JH3NTH
					More data for this Ligand-Target Pair
P2Y purinoceptor 14 (Rattus norvegicus)	BDBM50456168 (CHEMBL1800685) Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)	Reactome pathway UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Antagonist activity at P2Y14R in rat C6 cells assessed as suppression of UDP-glucose-mediated inhibition of forskolin-stimulated [3H]cyclic-AMP accum...				J Med Chem 61: 4860-4882 (2018) BindingDB Entry DOI: 10.7270/Q2X069NH
					More data for this Ligand-Target Pair

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