BDBM50401363 CHEMBL2205827

SMILES: COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC

InChI Key: InChIKey=MGYAQEPRQTVZOM-UHFFFAOYSA-N

Data: 17 KI

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 17 hits for monomerid = 50401363   

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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	228	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to alpha2C adrenergic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to kappa opioid receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to M4 muscarinic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to M2 muscarinic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to M3 muscarinic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Adrenergic alpha1B (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.77E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to alpha1B adrenergic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Histamine H2 Receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.58E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Inhibition of histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem 21: 6038-52 (2013) Article DOI: 10.1016/j.bmc.2013.07.045 BindingDB Entry DOI: 10.7270/Q20P11GK
					More data for this Ligand-Target Pair
Histamine H2 Receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.58E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to Histamine H2 receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to 5-HT7 receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.16E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to M5 muscarinic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.16E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to 5-HT2A receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	PDB KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to SERT				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.61E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to M1 muscarinic receptor				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to NET				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50401363 (CHEMBL2205827) Show SMILES COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15| Show InChI InChI=1S/C20H23NO3/c1-23-11-4-3-8(5-12(11)24-2)7-21-19-15-9-6-10-14-13(9)16(19)18(14)20(21,22)17(10)15/h3-5,9-10,13-19,22H,6-7H2,1-2H3	Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Binding affinity to alpha1A adrenergic				Bioorg Med Chem Lett 22: 6053-8 (2012) Article DOI: 10.1016/j.bmcl.2012.08.046 BindingDB Entry DOI: 10.7270/Q2KH0PGM
					More data for this Ligand-Target Pair