BDBM103823 US8551978, I-94::US8816088, I-94::US9394275, I-94::US9572802, Compound I-94::US9682957, I-94

SMILES: COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1

InChI Key: InChIKey=FVDWCPLRNMZSNA-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 = 103823   

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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/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	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))	BDBM103823 (US8551978, I-94 | US8816088, I-94 | US9394275, I-9...) Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/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	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