Compile Data Set for Download or QSAR

Found 896 hits with Last Name = 'huo' and Initial = 'x'   

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
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM198694 (US9221796, 23b) Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(CC3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H28N2O2/c1-17-2-4-18(5-3-17)16-25-15-12-22(23(25)27)24-13-10-20(11-14-24)19-6-8-21(26)9-7-19/h2-9,20,22,26H,10-16H2,1H3/t22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM198665 (US9221796, 2b) Show SMILES Oc1ccc(cc1)C1CCN(CC1)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)15-25-14-11-21(22(25)27)24-12-9-18(10-13-24)17-3-7-20(26)8-4-17/h1-8,18,21,26H,9-15H2/t21-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50169541 (CHEMBL3805542) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r| Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)	PDB MMDB 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
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM198728 (US9221796, 46, P-4) Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM198726 (US9221796, 46, P-2) Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50330324 (CHEMBL4170867) Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Homo sapiens (Human))	BDBM198728 (US9221796, 46, P-4) Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to GluN2B receptor in human cortex				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50330409 (CHEMBL4168402) Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1 |r| Show InChI InChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50330410 (CHEMBL4161899) Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Rattus norvegicus)	BDBM50006222 ((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13| Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Reversible inhibition of rat liver S- adenosyl-L-homocysteine hydrolase using SAH as substrate by spectrophotometric method				J Med Chem 63: 6315-6386 (2020) Article DOI: 10.1021/acs.jmedchem.9b01877 BindingDB Entry DOI: 10.7270/Q2NG4V6W
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM198735 (US9221796, 48, P-3) Show SMILES Oc1ccc(cc1)[C@@H]1CCN(C[C@H]1F)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...				ACS Med Chem Lett 9: 472-477 (2018) Article DOI: 10.1021/acsmedchemlett.8b00080 BindingDB Entry DOI: 10.7270/Q2PR7ZJT
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174392 (US9688669, Example 124) Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(Cl)c1Cl |r| Show InChI InChI=1S/C20H14Cl2F2N2O2/c21-15-3-1-2-14(16(15)22)18-17(26-19(27)28-18)13-6-11(9-25-10-13)4-5-12-7-20(23,24)8-12/h1-3,6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174258 (US9688669, Example 89) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1 |r| Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174255 (US9688669, Example 86) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCC1 |r| Show InChI InChI=1S/C21H19FN2O2/c22-18-7-3-6-16(11-18)20-19(24-21(25)26-20)17-10-15(12-23-13-17)9-8-14-4-1-2-5-14/h3,6-7,10-14,19-20H,1-2,4-5H2,(H,24,25)/t19-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174275 (US9688669, Example 108) Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(Cl)c1 |r| Show InChI InChI=1S/C20H15ClF2N2O2/c21-16-3-1-2-14(7-16)18-17(25-19(26)27-18)15-6-12(10-24-11-15)4-5-13-8-20(22,23)9-13/h1-3,6-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174267 (US9688669, Example 98) Show SMILES F[C@H]1C[C@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,3.5,1.0,wD:18.21,(-7.08,-3.45,;-5.75,-4.22,;-4.26,-3.82,;-3.86,-5.31,;-5.35,-5.71,;-2.53,-6.08,;-1.2,-6.85,;.14,-7.62,;.14,-9.16,;1.47,-9.93,;2.8,-9.16,;2.8,-7.62,;1.47,-6.85,;4.14,-6.85,;4.14,-5.31,;5.6,-4.83,;6.37,-3.5,;6.51,-6.08,;5.6,-7.33,;6,-8.81,;7.49,-9.21,;7.89,-10.7,;6.8,-11.79,;5.31,-11.39,;4.22,-12.48,;4.91,-9.9,)| Show InChI InChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(9-16)19-18(24-20(25)26-19)15-6-13(10-23-11-15)5-4-12-7-17(22)8-12/h1-3,6,9-12,17-19H,7-8H2,(H,24,25)/t12-,17+,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174391 (US9688669, Example 123) Show SMILES Fc1ccc([C@H]2OC(=O)N[C@@H]2c2cncc(c2)C#CC2CC(F)(F)C2)c(Cl)c1 |r| Show InChI InChI=1S/C20H14ClF3N2O2/c21-16-6-14(22)3-4-15(16)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM168300 (US9688669, Example 99) Show SMILES F[C@H]1C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,1.0,wD:18.21,3.5,(-7.08,-3.45,;-5.75,-4.22,;-4.26,-3.82,;-3.86,-5.31,;-5.35,-5.71,;-2.53,-6.08,;-1.2,-6.85,;.14,-7.62,;.14,-9.16,;1.47,-9.93,;2.8,-9.16,;2.8,-7.62,;1.47,-6.85,;4.14,-6.85,;4.14,-5.31,;5.6,-4.83,;6.37,-3.5,;6.51,-6.08,;5.6,-7.33,;6,-8.81,;7.49,-9.21,;7.89,-10.7,;6.8,-11.79,;5.31,-11.39,;4.22,-12.48,;4.91,-9.9,)| Show InChI InChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(9-16)19-18(24-20(25)26-19)15-6-13(10-23-11-15)5-4-12-7-17(22)8-12/h1-3,6,9-12,17-19H,7-8H2,(H,24,25)/t12-,17-,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174252 (US9688669, Example 83) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1 |r| Show InChI InChI=1S/C22H21FN2O2/c23-19-8-4-7-17(12-19)21-20(25-22(26)27-21)18-11-16(13-24-14-18)10-9-15-5-2-1-3-6-15/h4,7-8,11-15,20-21H,1-3,5-6H2,(H,25,26)/t20-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174277 (US9688669, Example 110) Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r| Show InChI InChI=1S/C21H18F2N2O3/c1-27-17-4-2-3-15(8-17)19-18(25-20(26)28-19)16-7-13(11-24-12-16)5-6-14-9-21(22,23)10-14/h2-4,7-8,11-12,14,18-19H,9-10H2,1H3,(H,25,26)/t18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174306 (US9688669, Example 120) Show SMILES Fc1ccc([C@H]2OC(=O)N[C@@H]2c2cncc(c2)C#CC2CC(F)(F)C2)c(F)c1 |r| Show InChI InChI=1S/C20H14F4N2O2/c21-14-3-4-15(16(22)6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174266 (US9688669, Example 97) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r| Show InChI InChI=1S/C20H15F3N2O2/c21-16-3-1-2-14(7-16)18-17(25-19(26)27-18)15-6-12(10-24-11-15)4-5-13-8-20(22,23)9-13/h1-3,6-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174276 (US9688669, Example 109) Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r| Show InChI InChI=1S/C20H14F4N2O2/c21-14-3-4-16(22)15(6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174282 (US9688669, Example 115) Show SMILES Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r| Show InChI InChI=1S/C20H15F3N2O2/c21-16-5-3-14(4-6-16)18-17(25-19(26)27-18)15-7-12(10-24-11-15)1-2-13-8-20(22,23)9-13/h3-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174257 (US9688669, Example 88) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC1 |r| Show InChI InChI=1S/C19H15FN2O2/c20-16-3-1-2-14(9-16)18-17(22-19(23)24-18)15-8-13(10-21-11-15)7-6-12-4-5-12/h1-3,8-12,17-18H,4-5H2,(H,22,23)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174284 (US9688669, Example 117) Show SMILES Fc1cc(F)cc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r| Show InChI InChI=1S/C20H14F4N2O2/c21-15-4-13(5-16(22)6-15)18-17(26-19(27)28-18)14-3-11(9-25-10-14)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	108	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174331 (US9688669, Example 121) Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H15ClF2N2O2/c21-16-5-3-14(4-6-16)18-17(25-19(26)27-18)15-7-12(10-24-11-15)1-2-13-8-20(22,23)9-13/h3-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174263 (US9688669, Example 94) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCOC1 |r| Show InChI InChI=1S/C20H17FN2O3/c21-17-3-1-2-15(9-17)19-18(23-20(24)26-19)16-8-14(10-22-11-16)5-4-13-6-7-25-12-13/h1-3,8-11,13,18-19H,6-7,12H2,(H,23,24)/t13?,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	259	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174264 (US9688669, Example 95) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCO1 |r| Show InChI InChI=1S/C20H17FN2O3/c21-16-4-1-3-14(10-16)19-18(23-20(24)26-19)15-9-13(11-22-12-15)6-7-17-5-2-8-25-17/h1,3-4,9-12,17-19H,2,5,8H2,(H,23,24)/t17?,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	323	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174262 (US9688669, Example 93) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCOCC1 |r| Show InChI InChI=1S/C21H19FN2O3/c22-18-3-1-2-16(11-18)20-19(24-21(25)27-20)17-10-15(12-23-13-17)5-4-14-6-8-26-9-7-14/h1-3,10-14,19-20H,6-9H2,(H,24,25)/t19-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	372	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174273 (US9688669, Example 105) Show SMILES C[C@@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.1,wD:19.22,1.0,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)| Show InChI InChI=1S/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174270 (US9688669, Example 102) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(=O)C1 |r| Show InChI InChI=1S/C20H15FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,18-19H,7-8H2,(H,23,25)/t18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174271 (US9688669, Example 103) Show SMILES O[C@H]1C[C@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,3.5,1.0,wD:18.21,(-7.49,4.51,;-6.15,3.74,;-4.66,4.14,;-4.27,2.65,;-5.75,2.26,;-2.93,1.88,;-1.6,1.11,;-.26,.34,;-.26,-1.2,;1.07,-1.97,;2.4,-1.2,;2.4,.34,;1.07,1.11,;3.74,1.11,;3.74,2.65,;5.2,3.13,;5.97,4.46,;6.11,1.88,;5.2,.64,;5.6,-.85,;7.09,-1.25,;7.49,-2.73,;6.4,-3.82,;4.91,-3.42,;3.82,-4.51,;4.51,-1.94,)| Show InChI InChI=1S/C20H17FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,17-19,24H,7-8H2,(H,23,25)/t12-,17+,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174272 (US9688669, Example 104) Show SMILES O[C@H]1C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,3.5,wD:18.21,1.0,(-7.49,4.51,;-6.15,3.74,;-5.75,2.26,;-4.27,2.65,;-4.66,4.14,;-2.93,1.88,;-1.6,1.11,;-.26,.34,;-.26,-1.2,;1.07,-1.97,;2.4,-1.2,;2.4,.34,;1.07,1.11,;3.74,1.11,;3.74,2.65,;5.2,3.13,;5.97,4.46,;6.11,1.88,;5.2,.64,;5.6,-.85,;7.09,-1.25,;7.49,-2.73,;6.4,-3.82,;4.91,-3.42,;3.82,-4.51,;4.51,-1.94,)| Show InChI InChI=1S/C20H17FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,17-19,24H,7-8H2,(H,23,25)/t12-,17-,18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (Homo sapiens (Human))	BDBM50088500 (CHEBI:74023 | Dioscin) Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8| Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Medical University Curated by ChEMBL					Assay Description Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of telmisartan-mediated drug transport				Drug Metab Dispos 41: 994-1003 (2013) Article DOI: 10.1124/dmd.112.049452 BindingDB Entry DOI: 10.7270/Q2D220B8
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (Homo sapiens (Human))	BDBM50088500 (CHEBI:74023 | Dioscin) Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8| Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Medical University Curated by ChEMBL					Assay Description Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of cyclosporin A-mediated drug transport				Drug Metab Dispos 41: 994-1003 (2013) Article DOI: 10.1124/dmd.112.049452 BindingDB Entry DOI: 10.7270/Q2D220B8
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174265 (US9688669, Example 96) Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1COC1 |r| Show InChI InChI=1S/C19H15FN2O3/c20-16-3-1-2-14(7-16)18-17(22-19(23)25-18)15-6-12(8-21-9-15)4-5-13-10-24-11-13/h1-3,6-9,13,17-18H,10-11H2,(H,22,23)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50130903 (CHEMBL3632950) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CC(=O)C=C2C |r,c:36,t:11| Show InChI InChI=1S/C29H46O5/c1-16(13-23(32)25(33)26(3,4)34)19-8-10-28(6)21(19)14-22(31)24-27(5)15-18(30)12-17(2)20(27)9-11-29(24,28)7/h12,16,20,22-25,31-34H,8-11,13-15H2,1-7H3/t16-,20+,22+,23+,24+,25-,27+,28+,29+/m1/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Liaoning University of Traditional Chinese Medicine Curated by ChEMBL					Assay Description Fixed inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by Dixon and Lineweaver-Burk plot analysis				J Nat Prod 78: 2372-80 (2015) Article DOI: 10.1021/acs.jnatprod.5b00321 BindingDB Entry DOI: 10.7270/Q20K2BDR
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM179971 (US9688669, Example 106) Show SMILES C[C@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.0,wD:19.22,1.1,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)| Show InChI InChI=1S/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (Homo sapiens (Human))	BDBM50088500 (CHEBI:74023 | Dioscin) Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8| Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	4.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Medical University Curated by ChEMBL					Assay Description Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of rifampicin-mediated drug transport				Drug Metab Dispos 41: 994-1003 (2013) Article DOI: 10.1124/dmd.112.049452 BindingDB Entry DOI: 10.7270/Q2D220B8
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM174269 (US9688669, Example 101) Show SMILES COC1(CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1)OC |r| Show InChI InChI=1S/C22H21FN2O4/c1-27-22(28-2)10-15(11-22)7-6-14-8-17(13-24-12-14)19-20(29-21(26)25-19)16-4-3-5-18(23)9-16/h3-5,8-9,12-13,15,19-20H,10-11H2,1-2H3,(H,25,26)/t19-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method				Bioorg Med Chem Lett 26: 5871-5876 (2016) Article DOI: 10.1016/j.bmcl.2016.11.014 BindingDB Entry DOI: 10.7270/Q2SB47RG
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (Homo sapiens (Human))	BDBM50088500 (CHEBI:74023 | Dioscin) Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:8| Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	8.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Medical University Curated by ChEMBL					Assay Description Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of (-)-epigallocatechin gallate-mediated drug transport				Drug Metab Dispos 41: 994-1003 (2013) Article DOI: 10.1124/dmd.112.049452 BindingDB Entry DOI: 10.7270/Q2D220B8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50458163 (CHEMBL4209316) Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant by Kitz-Wilson plot analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127530 BindingDB Entry DOI: 10.7270/Q24X5CFF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50553647 (CHEMBL4793756) Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@H](CCc12)c1ccc(F)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant by Kitz-Wilson plot analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127530 BindingDB Entry DOI: 10.7270/Q24X5CFF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50458163 (CHEMBL4209316) Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant				Citation and Details Article DOI: 10.1021/acsmedchemlett.8b00541 BindingDB Entry DOI: 10.7270/Q24171P7
					More data for this Ligand-Target Pair
Lysine decarboxylase (Hafnia alvei)	BDBM50540321 (CHEMBL4646127) Show SMILES NCCCC[C@](N)(C(F)=C)C(O)=O |r| Show InChI InChI=1S/C8H15FN2O2/c1-6(9)8(11,7(12)13)4-2-3-5-10/h1-5,10-11H2,(H,12,13)/t8-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	4.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Time dependent inhibition of Hafnia alvei lysine decarboxylase using L-lysine by Kitz-Wilson analysis				J Med Chem 63: 6315-6386 (2020) Article DOI: 10.1021/acs.jmedchem.9b01877 BindingDB Entry DOI: 10.7270/Q2NG4V6W
					More data for this Ligand-Target Pair
Lysine decarboxylase (Hafnia alvei)	BDBM50540320 (CHEMBL4640604) Show SMILES NCCCC[C@@](N)(C(F)=C)C(O)=O |r| Show InChI InChI=1S/C8H15FN2O2/c1-6(9)8(11,7(12)13)4-2-3-5-10/h1-5,10-11H2,(H,12,13)/t8-/m1/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	6.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Time dependent inhibition of Hafnia alvei lysine decarboxylase using L-lysine by Kitz-Wilson analysis				J Med Chem 63: 6315-6386 (2020) Article DOI: 10.1021/acs.jmedchem.9b01877 BindingDB Entry DOI: 10.7270/Q2NG4V6W
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM207586 (US10501467, Example 31 | US9260440, 31 | US9617273...) Show SMILES CC1(C)Cc2n(CCN3CCCCC3)c3cccc4c3c2c(C1)n[nH]c4=O Show InChI InChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01346 BindingDB Entry DOI: 10.7270/Q2474FGF
					More data for this Ligand-Target Pair
Corticotropin-releasing factor receptor 1 (Rattus norvegicus (rat))	BDBM50300149 ((R)-5-Chloro-1-(1-cyclopropylpropyl)-3-(6-(difluor...) Show SMILES CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O |r| Show InChI InChI=1S/C18H21ClF2N4O2/c1-4-13(11-5-6-11)25-8-14(19)24-15(17(25)26)23-12-7-9(2)16(22-10(12)3)27-18(20)21/h7-8,11,13,18H,4-6H2,1-3H3,(H,23,24)/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay				J Med Chem 52: 7653-68 (2009) Article DOI: 10.1021/jm900716v BindingDB Entry DOI: 10.7270/Q2CN740W
					More data for this Ligand-Target Pair
Corticotropin-releasing factor receptor 1 (Rattus norvegicus (rat))	BDBM50300145 ((S)-5-Chloro-1-(cyclopropyl-2-methoxyethyl)-3-[6-(...) Show SMILES COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O |r| Show InChI InChI=1S/C18H21ClF2N4O3/c1-9-6-12(10(2)22-16(9)28-18(20)21)23-15-17(26)25(7-14(19)24-15)13(8-27-3)11-4-5-11/h6-7,11,13,18H,4-5,8H2,1-3H3,(H,23,24)/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay				J Med Chem 52: 7653-68 (2009) Article DOI: 10.1021/jm900716v BindingDB Entry DOI: 10.7270/Q2CN740W
					More data for this Ligand-Target Pair

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