Compile Data Set for Download or QSAR

Found 1288 hits with Last Name = 'bursavich' and Initial = 'm'   

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
Pepsin A-5 (Homo sapiens (Human))	BDBM50108795 (CHEMBL3143435 | {1-[1-(1-{1-Hydroxy-1-methyl-2-[1-...) Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C Show InChI InChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27?,28?,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Inhibition of pepsin				J Med Chem 45: 541-58 (2002) BindingDB Entry DOI: 10.7270/Q2M9080M
					More data for this Ligand-Target Pair
Pepsin A-5 (Homo sapiens (Human))	BDBM50108798 (CHEMBL3143437 | {1-[1-(1-{1-Hydroxy-2-[1-(3-methyl...) Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C Show InChI InChI=1S/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27?,28?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Inhibition of pepsin				J Med Chem 45: 541-58 (2002) BindingDB Entry DOI: 10.7270/Q2M9080M
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334105 ((4-methoxy-3-(phenylethynyl)phenyl)(4-(5-methylpyr...) Show SMILES COc1ccc(cc1C#Cc1ccccc1)C(=O)N1CCN(CC1)c1ccc(C)cn1 Show InChI InChI=1S/C26H25N3O2/c1-20-8-13-25(27-19-20)28-14-16-29(17-15-28)26(30)23-11-12-24(31-2)22(18-23)10-9-21-6-4-3-5-7-21/h3-8,11-13,18-19H,14-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334106 ((3-((3-chlorophenyl)ethynyl)-4-methoxyphenyl)(4-(p...) Show SMILES COc1ccc(cc1C#Cc1cccc(Cl)c1)C(=O)N1CCN(CC1)c1ccncn1 Show InChI InChI=1S/C24H21ClN4O2/c1-31-22-8-7-20(16-19(22)6-5-18-3-2-4-21(25)15-18)24(30)29-13-11-28(12-14-29)23-9-10-26-17-27-23/h2-4,7-10,15-17H,11-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334107 ((4-methoxy-3-(phenylethynyl)phenyl)(4-(pyridin-2-y...) Show SMILES COc1ccc(cc1C#Cc1ccccc1)C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C25H23N3O2/c1-30-23-13-12-22(19-21(23)11-10-20-7-3-2-4-8-20)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-9,12-14,19H,15-18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334108 ((4-methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(5-met...) Show SMILES COc1ccc(cc1C#Cc1ccccn1)C(=O)N1CCN(CC1)c1ccc(C)cn1 Show InChI InChI=1S/C25H24N4O2/c1-19-6-11-24(27-18-19)28-13-15-29(16-14-28)25(30)21-8-10-23(31-2)20(17-21)7-9-22-5-3-4-12-26-22/h3-6,8,10-12,17-18H,13-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410097 (US10370370, Compound 2-P1) Show SMILES Clc1cccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:8.7,(9.64,-6.36,;8.74,-5.11,;9.37,-3.71,;8.46,-2.46,;6.93,-2.62,;6.3,-4.03,;4.84,-4.5,;3.5,-3.73,;2.17,-4.5,;2.17,-6.04,;.84,-6.81,;-.5,-6.04,;-.5,-4.5,;.84,-3.73,;1.61,-5.07,;.12,-5.47,;4.84,-6.04,;6.3,-6.52,;7.21,-5.27,)| Show InChI InChI=1S/C14H16ClN3O/c15-11-3-1-2-10-13(11)19-17-14(10)16-12-8-18-6-4-9(12)5-7-18/h1-3,9,12H,4-8H2,(H,16,17)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334109 ((4-methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(pyrid...) Show SMILES COc1ccc(cc1C#Cc1ccccn1)C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C24H22N4O2/c1-30-22-11-9-20(18-19(22)8-10-21-6-2-4-12-25-21)24(29)28-16-14-27(15-17-28)23-7-3-5-13-26-23/h2-7,9,11-13,18H,14-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334110 ((4-methoxy-3-(thiazol-2-ylethynyl)phenyl)(4-(pyrid...) Show SMILES COc1ccc(cc1C#Cc1nccs1)C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C22H20N4O2S/c1-28-19-7-5-18(16-17(19)6-8-21-24-10-15-29-21)22(27)26-13-11-25(12-14-26)20-4-2-3-9-23-20/h2-5,7,9-10,15-16H,11-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410113 (US10370370, Compound 9-P2) Show SMILES Clc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1Cl |r,wD:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334111 ((4-methoxy-3-(phenylethynyl)phenyl)(4-(pyrazin-2-y...) Show SMILES COc1ccc(cc1C#Cc1ccccc1)C(=O)N1CCN(CC1)c1cnccn1 Show InChI InChI=1S/C24H22N4O2/c1-30-22-10-9-21(17-20(22)8-7-19-5-3-2-4-6-19)24(29)28-15-13-27(14-16-28)23-18-25-11-12-26-23/h2-6,9-12,17-18H,13-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410139 (US10370370, Compound (R)-31) Show SMILES Cc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,TLB:6:7:10.11:13.14,(3.34,-.16,;1.98,-.67,;.79,.31,;-.65,-.23,;-.9,-1.75,;-2.2,-2.58,;-3.63,-2.02,;-4.84,-2.98,;-4.55,-4.4,;-5.95,-3.75,;-5.69,-1.81,;-6.15,-.68,;-6.22,-2.35,;-7.72,-3.01,;-7.52,-4.42,;-1.97,-4.1,;-.52,-4.19,;.29,-2.73,;1.73,-2.19,;2.85,-3.11,)| Show InChI InChI=1S/C15H18ClN3O/c1-9-2-3-11-14(13(9)16)20-18-15(11)17-12-8-19-6-4-10(12)5-7-19/h2-3,10,12H,4-8H2,1H3,(H,17,18)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334112 ((4-methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(pyrim...) Show SMILES COc1ccc(cc1C#Cc1ccccn1)C(=O)N1CCN(CC1)c1ccncn1 Show InChI InChI=1S/C23H21N5O2/c1-30-21-8-6-19(16-18(21)5-7-20-4-2-3-10-25-20)23(29)28-14-12-27(13-15-28)22-9-11-24-17-26-22/h2-4,6,8-11,16-17H,12-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322432 ((R)-7-phenyl-N-(1'-azaspiro[cyclopropane-1,2'-bicy...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3ccccc3)c2s1 Show InChI InChI=1S/C24H24N2OS/c27-23(25-22-17-9-13-26(14-10-17)24(22)11-12-24)20-15-18-7-4-8-19(21(18)28-20)16-5-2-1-3-6-16/h1-8,15,17,22H,9-14H2,(H,25,27)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410109 (US10370370, Compound 7-P2) Show SMILES COc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1 |r,wD:8.7,(9.52,-1.64,;9.04,-3.1,;7.54,-3.42,;6.5,-2.28,;5,-2.6,;4.52,-4.06,;3.12,-4.69,;1.78,-3.92,;.45,-4.69,;.45,-6.23,;-.89,-7,;-2.22,-6.23,;-2.22,-4.69,;-.89,-3.92,;-.12,-5.25,;-1.6,-5.65,;3.28,-6.22,;4.78,-6.54,;5.55,-5.2,;7.06,-4.88,)| Show InChI InChI=1S/C15H19N3O2/c1-19-11-2-3-12-14(8-11)20-17-15(12)16-13-9-18-6-4-10(13)5-7-18/h2-3,8,10,13H,4-7,9H2,1H3,(H,16,17)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410099 (US10370370, Compound 3-P1) Show SMILES Clc1ccc2c(NC3CN4CCC3CC4)noc2c1 |(9.64,-3.27,;8.16,-3.67,;7.25,-2.42,;5.72,-2.58,;5.09,-3.99,;3.63,-4.47,;2.3,-3.7,;.96,-4.47,;.96,-6.01,;-.37,-6.78,;-1.71,-6.01,;-1.71,-4.47,;-.37,-3.7,;.4,-5.03,;-1.09,-5.43,;3.63,-6.01,;5.09,-6.48,;6,-5.24,;7.53,-5.08,)| Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334113 ((4-methoxy-3-((6-methylpyridin-2-yl)ethynyl)phenyl...) Show SMILES COc1ccc(cc1C#Cc1cccc(C)n1)C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C25H24N4O2/c1-19-6-5-7-22(27-19)11-9-20-18-21(10-12-23(20)31-2)25(30)29-16-14-28(15-17-29)24-8-3-4-13-26-24/h3-8,10,12-13,18H,14-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322406 ((R)-7-cyclopropyl-N-(1'-azaspiro[cyclopropane-1,2'...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C3CC3)c2s1 Show InChI InChI=1S/C21H24N2OS/c24-20(22-19-14-6-10-23(11-7-14)21(19)8-9-21)17-12-15-2-1-3-16(13-4-5-13)18(15)25-17/h1-3,12-14,19H,4-11H2,(H,22,24)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322274 (7-chloro-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[...) Show SMILES Clc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19ClN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410112 (US10370370, Compound 9-P1) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	43.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410152 (US10370370, Compound (R)-43) Show SMILES Brc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1 |r,wU:7.6,TLB:6:7:10.11:13.14,(4.08,.45,;2.72,-.06,;1.53,.92,;.09,.38,;-.16,-1.14,;-1.46,-1.97,;-2.9,-1.4,;-4.1,-2.36,;-3.82,-3.79,;-5.21,-3.14,;-4.95,-1.2,;-5.41,-.07,;-5.48,-1.74,;-6.98,-2.4,;-6.78,-3.81,;-1.23,-3.49,;.22,-3.58,;1.02,-2.12,;2.47,-1.58,)| Show InChI InChI=1S/C14H16BrN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410148 (US10370370, Compound (R)-41) Show SMILES Fc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:9.8,TLB:8:9:12.13:15.16,(3.31,-2.68,;2.19,-1.76,;2.44,-.24,;3.8,.27,;1.25,.74,;-.19,.2,;-.44,-1.32,;-1.74,-2.15,;-3.17,-1.59,;-4.38,-2.55,;-4.09,-3.97,;-5.49,-3.32,;-5.23,-1.38,;-5.69,-.25,;-5.76,-1.92,;-7.26,-2.58,;-7.06,-3.99,;-1.51,-3.67,;-.06,-3.76,;.75,-2.3,)| Show InChI InChI=1S/C14H15ClFN3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322452 ((R)-6-chloro-7-methyl-N-(1'-azaspiro[cyclopropane-...) Show SMILES Cc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H21ClN2OS/c1-11-14(20)3-2-13-10-15(24-16(11)13)18(23)21-17-12-4-8-22(9-5-12)19(17)6-7-19/h2-3,10,12,17H,4-9H2,1H3,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322274 (7-chloro-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[...) Show SMILES Clc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19ClN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322387 ((R)-6,7-dichloro-N-(1'-azaspiro[cyclopropane-1,2'-...) Show SMILES Clc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H18Cl2N2OS/c19-12-2-1-11-9-13(24-15(11)14(12)20)17(23)21-16-10-3-7-22(8-4-10)18(16)5-6-18/h1-2,9-10,16H,3-8H2,(H,21,23)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	54.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410101 (US10370370, Compound (R)-3) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1 |r,wU:7.6,(9.64,-3.27,;8.16,-3.67,;7.25,-2.42,;5.72,-2.58,;5.09,-3.99,;3.63,-4.47,;2.3,-3.7,;.96,-4.47,;.96,-6.01,;-.37,-6.78,;-1.71,-6.01,;-1.71,-4.47,;-.37,-3.7,;.4,-5.03,;-1.09,-5.43,;3.63,-6.01,;5.09,-6.48,;6,-5.24,;7.53,-5.08,)| Show InChI InChI=1S/C14H16ClN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322402 ((R)-7-methoxy-N-(1'-azaspiro[cyclopropane-1,2'-bic...) Show SMILES COc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H22N2O2S/c1-23-14-4-2-3-13-11-15(24-16(13)14)18(22)20-17-12-5-9-21(10-6-12)19(17)7-8-19/h2-4,11-12,17H,5-10H2,1H3,(H,20,22)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334114 ((4-methyl-3-(phenylethynyl)phenyl)(4-(pyridin-2-yl...) Show SMILES Cc1ccc(cc1C#Cc1ccccc1)C(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C25H23N3O/c1-20-10-12-23(19-22(20)13-11-21-7-3-2-4-8-21)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-10,12,14,19H,15-18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410112 (US10370370, Compound 9-P1) Show SMILES Clc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,(9.64,-2.82,;8.14,-3.14,;7.11,-1.99,;5.6,-2.31,;5.13,-3.78,;3.72,-4.4,;2.38,-3.63,;1.05,-4.4,;1.05,-5.94,;-.28,-6.71,;-1.62,-5.94,;-1.62,-4.4,;-.28,-3.63,;.49,-4.97,;-1,-5.36,;3.88,-5.93,;5.39,-6.25,;6.16,-4.92,;7.66,-4.6,;8.69,-5.75,)| Show InChI InChI=1S/C14H15Cl2N3O/c15-10-2-1-9-13(12(10)16)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	59.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322271 (N-(1''-azaspiro[cyclopropane-1,2''-bicyclo[2.2.2]o...) Show SMILES O=C(NC1C2CCN(CC2)C11CC1)c1cc2ccccc2s1 Show InChI InChI=1S/C18H20N2OS/c21-17(15-11-13-3-1-2-4-14(13)22-15)19-16-12-5-9-20(10-6-12)18(16)7-8-18/h1-4,11-12,16H,5-10H2,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334115 ((4-methoxy-3-(phenylethynyl)phenyl)(4-(pyrimidin-4...) Show SMILES COc1ccc(cc1C#Cc1ccccc1)C(=O)N1CCN(CC1)c1ccncn1 Show InChI InChI=1S/C24H22N4O2/c1-30-22-10-9-21(17-20(22)8-7-19-5-3-2-4-6-19)24(29)28-15-13-27(14-16-28)23-11-12-25-18-26-23/h2-6,9-12,17-18H,13-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334116 ((4-(5-methylpyridin-2-yl)piperazin-1-yl)(3-(phenyl...) Show SMILES Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cccc(c1)C#Cc1ccccc1 Show InChI InChI=1S/C25H23N3O/c1-20-10-13-24(26-19-20)27-14-16-28(17-15-27)25(29)23-9-5-8-22(18-23)12-11-21-6-3-2-4-7-21/h2-10,13,18-19H,14-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410144 (US10370370, Compound (R)-35) Show SMILES Fc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1Cl |r,wU:7.6,TLB:6:7:10.11:13.14,(3.62,.02,;2.26,-.49,;1.07,.48,;-.37,-.06,;-.63,-1.57,;-1.93,-2.4,;-3.36,-1.84,;-4.56,-2.8,;-4.28,-4.22,;-5.67,-3.58,;-5.41,-1.64,;-5.87,-.51,;-5.94,-2.18,;-7.44,-2.84,;-7.24,-4.25,;-1.7,-3.93,;-.25,-4.01,;.56,-2.55,;2,-2.01,;3.13,-2.94,)| Show InChI InChI=1S/C14H15ClFN3O/c15-12-10(16)2-1-9-13(12)20-18-14(9)17-11-7-19-5-3-8(11)4-6-19/h1-2,8,11H,3-7H2,(H,17,18)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM410096 (US10370370, Compound 1-P2) Show SMILES C1CN2CCC1[C@@H](C2)Nc1noc2ccccc12 |r,wD:6.9,(-.03,-5,;-.03,-6.54,;1.31,-7.31,;.59,-5.96,;2.08,-5.56,;1.31,-4.23,;2.64,-5,;2.64,-6.54,;3.97,-4.23,;5.31,-5,;5.31,-6.54,;6.77,-7.01,;7.68,-5.77,;9.21,-5.6,;9.84,-4.2,;8.93,-2.95,;7.4,-3.11,;6.77,-4.52,)| Show InChI InChI=1S/C14H17N3O/c1-2-4-13-11(3-1)14(16-18-13)15-12-9-17-7-5-10(12)6-8-17/h1-4,10,12H,5-9H2,(H,15,16)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description α7 nAChR: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affin...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM410130 (US10370370, Compound (R)-23) Show SMILES Oc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12 |r,wU:9.8,TLB:8:9:12.13:15.16,(2.47,-3.45,;1.35,-2.52,;1.6,-1,;2.96,-.49,;.41,-.03,;-1.03,-.57,;-1.28,-2.09,;-2.58,-2.91,;-4.01,-2.35,;-5.22,-3.31,;-4.93,-4.73,;-6.33,-4.09,;-6.07,-2.15,;-6.52,-1.02,;-6.59,-2.69,;-8.1,-3.35,;-7.9,-4.76,;-2.35,-4.44,;-.9,-4.52,;-.09,-3.06,)| Show InChI InChI=1S/C14H16ClN3O2/c15-10-2-1-9-13(12(10)19)20-17-14(9)16-11-7-18-5-3-8(11)4-6-18/h1-2,8,11,19H,3-7H2,(H,16,17)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description h-5HT3: In brief, Chinese Hamster Ovary (CHO) cells stably expressing human 5-HT3 serotonin receptors, grown to confluence in 175 cm2 flasks. Followi...				US Patent US10370370 (2019) BindingDB Entry DOI: 10.7270/Q2348NRP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322275 (7-fluoro-N-(1''-azaspiro[cyclopropane-1,2''-bicycl...) Show SMILES Fc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19FN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322440 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1n[nH]c2ccccc12 Show InChI InChI=1S/C17H20N4O/c22-16(14-12-3-1-2-4-13(12)19-20-14)18-15-11-5-9-21(10-6-11)17(15)7-8-17/h1-4,11,15H,5-10H2,(H,18,22)(H,19,20)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322427 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3nccs3)c2s1 Show InChI InChI=1S/C21H21N3OS2/c25-19(23-18-13-4-9-24(10-5-13)21(18)6-7-21)16-12-14-2-1-3-15(17(14)27-16)20-22-8-11-26-20/h1-3,8,11-13,18H,4-7,9-10H2,(H,23,25)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322385 ((R)-6-chloro-N-(2,2-dimethylquinuclidin-3-yl)-7-me...) Show SMILES Cc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-3.98,2.31,;-3.98,.77,;-5.32,,;-6.65,.77,;-5.32,-1.54,;-3.98,-2.31,;-2.65,-1.54,;-1.18,-2.02,;-.28,-.77,;-1.18,.48,;-2.65,,;1.26,-.77,;2.03,-2.1,;2.03,.56,;3.57,.56,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,;4.34,-.77,;4.34,-2.31,;3.01,-1.54,)| Show InChI InChI=1S/C19H23ClN2OS/c1-11-14(20)5-4-13-10-15(24-16(11)13)18(23)21-17-12-6-8-22(9-7-12)19(17,2)3/h4-5,10,12,17H,6-9H2,1-3H3,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50334117 ((4-(pyridin-2-yl)piperazin-1-yl)(3-(pyridin-2-ylet...) Show SMILES O=C(N1CCN(CC1)c1ccccn1)c1cccc(c1)C#Cc1ccccn1 Show InChI InChI=1S/C23H20N4O/c28-23(27-16-14-26(15-17-27)22-9-2-4-13-25-22)20-7-5-6-19(18-20)10-11-21-8-1-3-12-24-21/h1-9,12-13,18H,14-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells				Bioorg Med Chem Lett 21: 195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.11.038 BindingDB Entry DOI: 10.7270/Q2GQ6Z02
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322280 (N-(1''-azaspiro[cyclopropane-1,2''-bicyclo[2.2.2]o...) Show SMILES FC(F)(F)c1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C19H19F3N2OS/c20-19(21,22)13-3-1-2-12-10-14(26-15(12)13)17(25)23-16-11-4-8-24(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322283 (6-amino-N-(1''-azaspiro[cyclopropane-1,2''-bicyclo...) Show SMILES Nc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H21N3OS/c19-13-2-1-12-9-15(23-14(12)10-13)17(22)20-16-11-3-7-21(8-4-11)18(16)5-6-18/h1-2,9-11,16H,3-8,19H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322368 ((R)-N-(2,2-dimethylquinuclidin-3-yl)-7-phenylbenzo...) Show SMILES CC1(C)[C@H](NC(=O)c2cc3cccc(-c4ccccc4)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-3.85,;3.67,-2.31,;2.34,-3.08,;2.9,-.98,;1.36,-.98,;.59,-2.31,;1.36,-3.64,;-.95,-2.31,;-1.85,-3.56,;-3.32,-3.08,;-4.65,-3.85,;-5.98,-3.08,;-5.98,-1.54,;-4.65,-.77,;-4.65,.77,;-5.98,1.54,;-5.98,3.08,;-4.65,3.85,;-3.32,3.08,;-3.32,1.54,;-3.32,-1.54,;-1.85,-1.06,;3.67,.36,;4.71,-.16,;5.28,-1.16,;5.21,-2.31,;5.98,-.98,;5.21,.36,)| Show InChI InChI=1S/C24H26N2OS/c1-24(2)22(17-11-13-26(24)14-12-17)25-23(27)20-15-18-9-6-10-19(21(18)28-20)16-7-4-3-5-8-16/h3-10,15,17,22H,11-14H2,1-2H3,(H,25,27)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322451 ((R)-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc3OCCCc3c2s1 Show InChI InChI=1S/C21H24N2O2S/c24-20(22-19-13-5-9-23(10-6-13)21(19)7-8-21)17-12-14-3-4-16-15(18(14)26-17)2-1-11-25-16/h3-4,12-13,19H,1-2,5-11H2,(H,22,24)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322277 (N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2]oct...) Show SMILES O=C(NC1C2CCN(CC2)C11CC1)c1ccc2ccsc2c1 Show InChI InChI=1S/C18H20N2OS/c21-17(14-2-1-12-5-10-22-15(12)11-14)19-16-13-3-8-20(9-4-13)18(16)6-7-18/h1-2,5,10-11,13,16H,3-4,6-9H2,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322430 ((R)-7-(tert-butyl)-N-(1'-azaspiro[cyclopropane-1,2...) Show SMILES CC(C)(C)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C22H28N2OS/c1-21(2,3)16-6-4-5-15-13-17(26-18(15)16)20(25)23-19-14-7-11-24(12-8-14)22(19)9-10-22/h4-6,13-14,19H,7-12H2,1-3H3,(H,23,25)/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322401 ((R)-7-cyano-N-(1'-azaspiro[cyclopropane-1,2'-bicyc...) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C#N)c2s1 Show InChI InChI=1S/C19H19N3OS/c20-11-14-3-1-2-13-10-15(24-16(13)14)18(23)21-17-12-4-8-22(9-5-12)19(17)6-7-19/h1-3,10,12,17H,4-9H2,(H,21,23)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM322275 (7-fluoro-N-(1''-azaspiro[cyclopropane-1,2''-bicycl...) Show SMILES Fc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1 Show InChI InChI=1S/C18H19FN2OS/c19-13-3-1-2-12-10-14(23-15(12)13)17(22)20-16-11-4-8-21(9-5-11)18(16)6-7-18/h1-3,10-11,16H,4-9H2,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description [3H]BRL 43694 competition binding assay was performed under contract by Cerep Poitiers, France following the methods described in Hope, A. G et al., ...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322345 ((R)-6,7-dichloro-N-(2,2-dimethylquinuclidin-3-yl)b...) Show SMILES CC1(C)[C@H](NC(=O)c2cc3ccc(Cl)c(Cl)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.31,;4.34,-.77,;3.01,-1.54,;3.57,.56,;2.03,.56,;1.26,-.77,;2.03,-2.1,;-.28,-.77,;-1.18,-2.02,;-2.65,-1.54,;-3.98,-2.31,;-5.32,-1.54,;-5.32,,;-6.65,.77,;-3.98,.77,;-3.98,2.31,;-2.65,,;-1.18,.48,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,)| Show InChI InChI=1S/C18H20Cl2N2OS/c1-18(2)16(10-5-7-22(18)8-6-10)21-17(23)13-9-11-3-4-12(19)14(20)15(11)24-13/h3-4,9-10,16H,5-8H2,1-2H3,(H,21,23)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM322193 ((R)-7-chloro-N-(2,2-dimethylquinuclidin-3-yl)benzo...) Show SMILES CC1(C)[C@H](NC(=O)c2cc3cccc(Cl)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.31,;3.67,-.77,;2.34,-1.54,;2.9,.56,;1.36,.56,;.59,-.77,;1.36,-2.1,;-.95,-.77,;-1.85,-2.02,;-3.32,-1.54,;-4.65,-2.31,;-5.98,-1.54,;-5.98,,;-4.65,.77,;-4.65,2.31,;-3.32,,;-1.85,.48,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,)| Show InChI InChI=1S/C18H21ClN2OS/c1-18(2)16(11-6-8-21(18)9-7-11)20-17(22)14-10-12-4-3-5-13(19)15(12)23-14/h3-5,10-11,16H,6-9H2,1-2H3,(H,20,22)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Axovant Sciences GmbH US Patent					Assay Description The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the comp...				US Patent US10183938 (2019) BindingDB Entry DOI: 10.7270/Q2VD71JR
					More data for this Ligand-Target Pair

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