Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50041695   

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 M3 (Homo sapiens (Human))	BDBM50412729 (CHEMBL492437) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCNCC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C31H38FN5O/c1-23-20-37(15-12-34-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-35-31(38)28-7-3-5-26(17-28)21-36-13-10-33-11-14-36/h2-9,16-18,23,33-34H,10-15,19-22H2,1H3,(H,35,38)/t23-/m0/s1	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	0.158	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413476 (CHEMBL539886) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+]5(CCCCC5)CC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C36H46FN5O/c1-28-25-41(14-13-38-28)27-30-7-5-9-32(21-30)34-23-29(11-12-35(34)37)24-39-36(43)33-10-6-8-31(22-33)26-40-15-19-42(20-16-40)17-3-2-4-18-42/h5-12,21-23,28,38H,2-4,13-20,24-27H2,1H3/p+1/t28-/m0/s1	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	0.126	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413458 (CHEMBL508097) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(CCCO)CC4)c3)ccc2F)CCN1 Show InChI InChI=1S/C34H44FN5O2/c1-26-23-40(13-11-36-26)25-28-5-2-7-30(19-28)32-21-27(9-10-33(32)35)22-37-34(42)31-8-3-6-29(20-31)24-39-16-14-38(15-17-39)12-4-18-41/h2-3,5-10,19-21,26,36,41H,4,11-18,22-25H2,1H3,(H,37,42)	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	0.0631	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413459 (CHEMBL523044) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCCN(C)CC4)c3)ccc2F)CCN1 Show InChI InChI=1S/C33H42FN5O/c1-25-22-39(15-12-35-25)24-27-6-3-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-4-7-28(19-30)23-38-14-5-13-37(2)16-17-38/h3-4,6-11,18-20,25,35H,5,12-17,21-24H2,1-2H3,(H,36,40)	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	0.251	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413460 (CHEMBL494837) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN(C)CCCN(C)C)c3)ccc2F)CCN1 Show InChI InChI=1S/C33H44FN5O/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40)	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	0.200	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413461 (CHEMBL495350) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(CC4)C=O)c3)ccc2F)CCN1 Show InChI InChI=1S/C32H38FN5O2/c1-24-20-38(11-10-34-24)22-26-4-2-6-28(16-26)30-18-25(8-9-31(30)33)19-35-32(40)29-7-3-5-27(17-29)21-36-12-14-37(23-39)15-13-36/h2-9,16-18,23-24,34H,10-15,19-22H2,1H3,(H,35,40)	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	0.0794	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413462 (CHEMBL495358) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCOCC4)c3)ccc2F)CCN1 Show InChI InChI=1S/C31H37FN4O2/c1-23-20-36(11-10-33-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-34-31(37)28-7-3-5-26(17-28)21-35-12-14-38-15-13-35/h2-9,16-18,23,33H,10-15,19-22H2,1H3,(H,34,37)	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	0.126	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413463 (CHEMBL522495) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCCCC4)c3)ccc2F)CCN1 Show InChI InChI=1S/C32H39FN4O/c1-24-21-37(16-13-34-24)23-26-7-5-9-28(17-26)30-19-25(11-12-31(30)33)20-35-32(38)29-10-6-8-27(18-29)22-36-14-3-2-4-15-36/h5-12,17-19,24,34H,2-4,13-16,20-23H2,1H3,(H,35,38)	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	0.631	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413464 (CHEMBL494022) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN(C)C)c3)ccc2F)CCN1 Show InChI InChI=1S/C29H35FN4O/c1-21-18-34(13-12-31-21)20-24-7-4-8-25(14-24)27-16-22(10-11-28(27)30)17-32-29(35)26-9-5-6-23(15-26)19-33(2)3/h4-11,14-16,21,31H,12-13,17-20H2,1-3H3,(H,32,35)	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	3.16	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413465 (CHEMBL558605) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(C[N+]4(C)CCNCC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C32H40FN5O/c1-24-21-37(14-11-35-24)22-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-36-32(39)29-8-4-6-27(18-29)23-38(2)15-12-34-13-16-38/h3-10,17-19,24,34-35H,11-16,20-23H2,1-2H3/p+1/t24-/m0/s1	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	3.16	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50412733 (CHEMBL538864 | CHEMBL555476) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+](C)(C)CC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C33H42FN5O/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3/p+1/t25-/m0/s1	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	0.158	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413467 (CHEMBL540251) Show SMILES CCC[N+]1(C)CCN(Cc2cccc(c2)C(=O)NCc2ccc(F)c(c2)-c2cccc(CN3CCN[C@@H](C)C3)c2)CC1 |r| Show InChI InChI=1S/C35H46FN5O/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40/h5-12,20-22,27,37H,4,13-19,23-26H2,1-3H3/p+1/t27-/m0/s1	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	0.100	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413468 (CHEMBL554706) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+](C)(Cc5ccccc5)CC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C39H46FN5O/c1-30-26-44(17-16-41-30)28-33-10-6-12-35(22-33)37-24-32(14-15-38(37)40)25-42-39(46)36-13-7-11-34(23-36)27-43-18-20-45(2,21-19-43)29-31-8-4-3-5-9-31/h3-15,22-24,30,41H,16-21,25-29H2,1-2H3/p+1/t30-/m0/s1	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	0.0794	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50412728 (CHEMBL521523) Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r| Show InChI InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1	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	0.0100	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50413457 (CHEMBL521696) Show SMILES CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(C)CC4)c3)ccc2F)CCN1 Show InChI InChI=1S/C32H40FN5O/c1-24-21-38(12-11-34-24)23-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-35-32(39)29-8-4-6-27(18-29)22-37-15-13-36(2)14-16-37/h3-10,17-19,24,34H,11-16,20-23H2,1-2H3,(H,35,39)	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	0.0316	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobili...				Bioorg Med Chem Lett 19: 1686-90 (2009) Article DOI: 10.1016/j.bmcl.2009.01.098 BindingDB Entry DOI: 10.7270/Q2639QZ5
					More data for this Ligand-Target Pair