BDBM103750 US8551978, I-17::US8816088, I-17::US9394275, I-17::US9572802, Compound I-17::US9682957, I-17

SMILES: COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

InChI Key: InChIKey=WBAQVSSKMIHGAV-FAIXQHPJSA-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 = 103750   

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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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))	BDBM103750 (US8551978, I-17 | US8816088, I-17 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/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