BDBM103777 US8551978, I-47::US8816088, I-47::US9394275, I-47::US9572802, Compound I-47::US9682957, I-47

SMILES: CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

InChI Key: InChIKey=ODECJHUQVYAWEN-LYMXURKRSA-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 = 103777   

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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.200	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.200	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.200	-13.8	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.200	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.200	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/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	3	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))	BDBM103777 (US8551978, I-47 | US8816088, I-47 | US9394275, I-4...) Show SMILES CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/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	3	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