Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50048191   

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
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207517 (CHEMBL3915634) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C Show InChI InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207516 (CHEMBL3942511) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C Show InChI InChI=1S/C16H15F5N4OS2/c1-8-9(2)24-25-16-12(8)13(22)14(27-16)15(26)23-7-10-3-5-11(6-4-10)28(17,18,19,20)21/h3-6H,7,22H2,1-2H3,(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	550	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207519 (CHEMBL3905112) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)CF)c(N)c2c1C Show InChI InChI=1S/C17H17FN4O3S2/c1-9-10(2)21-22-17-13(9)14(19)15(26-17)16(23)20-7-11-3-5-12(6-4-11)27(24,25)8-18/h3-6H,7-8,19H2,1-2H3,(H,20,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207523 (CHEMBL3982695) Show SMILES CSc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1 Show InChI InChI=1S/C17H18N4OS2/c1-9-10(2)20-21-17-13(9)14(18)15(24-17)16(22)19-8-11-4-6-12(23-3)7-5-11/h4-7H,8,18H2,1-3H3,(H,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207524 (CHEMBL3974708) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(C)(=O)=O)c(N)c2c1C Show InChI InChI=1S/C17H18N4O3S2/c1-9-10(2)20-21-17-13(9)14(18)15(25-17)16(22)19-8-11-4-6-12(7-5-11)26(3,23)24/h4-7H,8,18H2,1-3H3,(H,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	363	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207519 (CHEMBL3905112) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)CF)c(N)c2c1C Show InChI InChI=1S/C17H17FN4O3S2/c1-9-10(2)21-22-17-13(9)14(19)15(26-17)16(23)20-7-11-3-5-12(6-4-11)27(24,25)8-18/h3-6H,7-8,19H2,1-2H3,(H,20,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207517 (CHEMBL3915634) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C Show InChI InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207516 (CHEMBL3942511) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C Show InChI InChI=1S/C16H15F5N4OS2/c1-8-9(2)24-25-16-12(8)13(22)14(27-16)15(26)23-7-10-3-5-11(6-4-10)28(17,18,19,20)21/h3-6H,7,22H2,1-2H3,(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	550	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207463 (CHEMBL3963788) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	251	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207523 (CHEMBL3982695) Show SMILES CSc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1 Show InChI InChI=1S/C17H18N4OS2/c1-9-10(2)20-21-17-13(9)14(18)15(24-17)16(22)19-8-11-4-6-12(23-3)7-5-11/h4-7H,8,18H2,1-3H3,(H,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207524 (CHEMBL3974708) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(C)(=O)=O)c(N)c2c1C Show InChI InChI=1S/C17H18N4O3S2/c1-9-10(2)20-21-17-13(9)14(18)15(25-17)16(22)19-8-11-4-6-12(7-5-11)26(3,23)24/h4-7H,8,18H2,1-3H3,(H,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	363	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50207463 (CHEMBL3963788) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	251	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay				Bioorg Med Chem Lett 27: 171-175 (2017) Article DOI: 10.1016/j.bmcl.2016.11.086 BindingDB Entry DOI: 10.7270/Q2WM1GC0
					More data for this Ligand-Target Pair