BDBM103751 US8551978, I-19::US8816088, I-19::US9394275, I-19::US9572802, Compound I-19::US9682957, I-19

SMILES: COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

InChI Key: InChIKey=NVXUMSJFXXFZCY-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 = 103751   

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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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))	BDBM103751 (US8551978, I-19 | US8816088, I-19 | US9394275, I-1...) Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/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