BDBM103760 US8551978, I-29::US8816088, I-29::US9394275, I-29::US9572802, Compound I-29::US9682957, I-29

SMILES: COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1

InChI Key: InChIKey=GRKMMSVOPAFSBE-WBCKFURZSA-N

Data: 5 KI  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 103760   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. US Patent					Assay Description Radioligand binding assay using muscarinic receptors.				US Patent US8551978 (2013) BindingDB Entry DOI: 10.7270/Q2Q81BPC
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance Respiratory Company, LLC US Patent					Assay Description Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell me...				US Patent US8816088 (2014) BindingDB Entry DOI: 10.7270/Q2TQ6068
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	-14.2	n/a	n/a	n/a	n/a	n/a	n/a	37
Theravance Respiratory Company, LLC US Patent					Assay Description Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM and eleven different test compound concentr...				US Patent US9394275 (2016) BindingDB Entry DOI: 10.7270/Q2NS0SS8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance Respiratory Company LLC US Patent					Assay Description compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...				US Patent US9572802 (2017) BindingDB Entry DOI: 10.7270/Q2VH5QWS
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance Respiratory Company, LLC US Patent					Assay Description Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 μL. CHO ce...				US Patent US9682957 (2017) BindingDB Entry DOI: 10.7270/Q23776WR
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	25
Theravance Respiratory Company, LLC US Patent					Assay Description cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, P...				US Patent US9682957 (2017) BindingDB Entry DOI: 10.7270/Q23776WR
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM103760 (US8551978, I-29 | US8816088, I-29 | US9394275, I-2...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	37
Theravance Respiratory Company, LLC US Patent					Assay Description cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, P...				US Patent US9394275 (2016) BindingDB Entry DOI: 10.7270/Q2NS0SS8
					More data for this Ligand-Target Pair