BDBM103739 US8551978, I-3::US8816088, I-3::US9394275, I-3::US9572802, Compound I-3::US9682957, I-3

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

InChI Key: InChIKey=HITOGYOOCJOUAF-KDXMTYKHSA-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 = 103739   

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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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))	BDBM103739 (US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...) Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/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