Compile Data Set for Download or QSAR

Found 1151 hits with Last Name = 'maxwell' and Initial = 'd'   

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
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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267028 (CHEMBL4073525) Show SMILES Cc1cc(OCc2ccccc2)ccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267031 (CHEMBL4079930) Show SMILES Cc1c(Cl)cccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H19ClF3NO3/c1-12-17(21)3-2-4-18(12)28-16-7-5-14(6-8-16)25-11-13(20(22,23)24)9-15(25)10-19(26)27/h2-8,13,15H,9-11H2,1H3,(H,26,27)/t13-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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))	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))	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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267009 (CHEMBL4089171) Show SMILES Cc1ccccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3NO3/c1-13-4-2-3-5-18(13)27-17-8-6-15(7-9-17)24-12-14(20(21,22)23)10-16(24)11-19(25)26/h2-9,14,16H,10-12H2,1H3,(H,25,26)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267029 (CHEMBL4069191) Show SMILES COc1ccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C21H22F3NO4/c1-13-9-18(28-2)7-8-19(13)29-17-5-3-15(4-6-17)25-12-14(21(22,23)24)10-16(25)11-20(26)27/h3-9,14,16H,10-12H2,1-2H3,(H,26,27)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267010 (CHEMBL4082395) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267117 (CHEMBL4060499) Show SMILES COc1ccc(F)c(Cc2cccc(Oc3ccc(cc3)N3C[C@H](C[C@H]3CC(O)=O)C(F)(F)F)c2C)c1 |r| Show InChI InChI=1S/C28H27F4NO4/c1-17-18(12-19-13-24(36-2)10-11-25(19)29)4-3-5-26(17)37-23-8-6-21(7-9-23)33-16-20(28(30,31)32)14-22(33)15-27(34)35/h3-11,13,20,22H,12,14-16H2,1-2H3,(H,34,35)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267030 (CHEMBL4090240) Show SMILES Cc1cccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c1C |r| Show InChI InChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267044 (CHEMBL4069764) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3NO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)25-13-17(21(22,23)24)11-19(25)12-20(26)27/h2-9,17,19H,10-13H2,1H3,(H,26,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267039 (CHEMBL4090766) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@@H](F)C[C@H]1CC(O)=O |r| Show InChI InChI=1S/C20H22FNO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)22-13-17(21)11-19(22)12-20(23)24/h2-9,17,19H,10-13H2,1H3,(H,23,24)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267049 (CHEMBL4095599) Show SMILES C[C@H]1CCN([C@@H]1CC(O)=O)c1ccc(Cc2ccccc2C)cc1 |r| Show InChI InChI=1S/C21H25NO2/c1-15-5-3-4-6-18(15)13-17-7-9-19(10-8-17)22-12-11-16(2)20(22)14-21(23)24/h3-10,16,20H,11-14H2,1-2H3,(H,23,24)/t16-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267035 (CHEMBL4071899) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2CCC[C@H]2CC(O)=O)c(C)c1 |r| Show InChI InChI=1S/C27H28FNO3/c1-18-14-21(25-17-24(32-2)11-12-26(25)28)8-7-20(18)15-19-5-9-22(10-6-19)29-13-3-4-23(29)16-27(30)31/h5-12,14,17,23H,3-4,13,15-16H2,1-2H3,(H,30,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267038 (CHEMBL4061093) Show SMILES C[C@H]1C[C@@H](CC(O)=O)N(C1)c1ccc(Cc2ccccc2C)cc1 |r| Show InChI InChI=1S/C21H25NO2/c1-15-11-20(13-21(23)24)22(14-15)19-9-7-17(8-10-19)12-18-6-4-3-5-16(18)2/h3-10,15,20H,11-14H2,1-2H3,(H,23,24)/t15-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50009661 (CHEMBL3235218) Show SMILES O\N=C\C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H28N4O2/c26-20(15-24-27)22-13-7-1-2-8-14-23-21-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)21/h3,5,9,11,15,27H,1-2,4,6-8,10,12-14H2,(H,22,26)(H,23,25)/b24-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	588	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southwest Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay				Bioorg Med Chem Lett 24: 1711-4 (2014) Article DOI: 10.1016/j.bmcl.2014.02.049 BindingDB Entry DOI: 10.7270/Q280545W
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267046 (CHEMBL4103729) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C19H19Cl2NO3/c20-14-4-3-13(18(21)10-14)12-25-17-7-5-15(6-8-17)22-9-1-2-16(22)11-19(23)24/h3-8,10,16H,1-2,9,11-12H2,(H,23,24)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267118 (CHEMBL4096887) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C20H23NO2/c1-15-5-2-3-6-17(15)13-16-8-10-18(11-9-16)21-12-4-7-19(21)14-20(22)23/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,23)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267066 (CHEMBL4067052) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2F)cc1 |r| Show InChI InChI=1S/C18H18FNO3/c19-16-5-1-2-6-17(16)23-15-9-7-13(8-10-15)20-11-3-4-14(20)12-18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22)/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50009659 (CHEMBL3235216) Show SMILES O\N=C\C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C19H24N4O2/c24-18(13-22-25)20-11-5-6-12-21-19-14-7-1-3-9-16(14)23-17-10-4-2-8-15(17)19/h1,3,7,9,13,25H,2,4-6,8,10-12H2,(H,20,24)(H,21,23)/b22-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.49E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southwest Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay				Bioorg Med Chem Lett 24: 1711-4 (2014) Article DOI: 10.1016/j.bmcl.2014.02.049 BindingDB Entry DOI: 10.7270/Q280545W
					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
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267059 (CHEMBL4091552) Show SMILES Cc1ccccc1COc1ccc(cn1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C19H22N2O3/c1-14-5-2-3-6-15(14)13-24-18-9-8-17(12-20-18)21-10-4-7-16(21)11-19(22)23/h2-3,5-6,8-9,12,16H,4,7,10-11,13H2,1H3,(H,22,23)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50009660 (CHEMBL3235217) Show SMILES O\N=C(/C#N)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C19H21N5O2/c20-12-17(24-26)19(25)22-11-5-10-21-18-13-6-1-3-8-15(13)23-16-9-4-2-7-14(16)18/h1,3,6,8,26H,2,4-5,7,9-11H2,(H,21,23)(H,22,25)/b24-17+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southwest Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay				Bioorg Med Chem Lett 24: 1711-4 (2014) Article DOI: 10.1016/j.bmcl.2014.02.049 BindingDB Entry DOI: 10.7270/Q280545W
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267047 (CHEMBL4078852) Show SMILES Cc1ccccc1Oc1ccc(cc1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C19H21NO3/c1-14-5-2-3-7-18(14)23-17-10-8-15(9-11-17)20-12-4-6-16(20)13-19(21)22/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H,21,22)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50009658 (CHEMBL3235215) Show SMILES Cl.O\N=C\C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C18H22N4O2.ClH/c23-17(12-21-24)19-10-5-11-20-18-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)18;/h1,3,6,8,12,24H,2,4-5,7,9-11H2,(H,19,23)(H,20,22);1H/b21-12+;	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southwest Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay				Bioorg Med Chem Lett 24: 1711-4 (2014) Article DOI: 10.1016/j.bmcl.2014.02.049 BindingDB Entry DOI: 10.7270/Q280545W
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267064 (CHEMBL4070703) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C18H19NO3/c20-18(21)13-15-5-4-12-19(15)14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2,(H,20,21)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267045 (CHEMBL4063889) Show SMILES CO[C@H]1C[C@@H](CC(O)=O)N(C1)c1ccc(Oc2ccccc2C)cc1 |r| Show InChI InChI=1S/C20H23NO4/c1-14-5-3-4-6-19(14)25-17-9-7-15(8-10-17)21-13-18(24-2)11-16(21)12-20(22)23/h3-10,16,18H,11-13H2,1-2H3,(H,22,23)/t16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair

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