BDBM50244245 CHEMBL4082785

SMILES: CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1

InChI Key: InChIKey=NJJAMEFAQAHPGC-UHFFFAOYSA-N

Data: 1 KI  7 IC50

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 8 hits for monomerid = 50244245   

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
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Tested for binding affinity against human NK-1 receptor				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's m...				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins b...				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ell...				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's m...				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ell...				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50244245 (CHEMBL4082785) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method				J Med Chem 61: 1646-1663 (2018) Article DOI: 10.1021/acs.jmedchem.7b01760 BindingDB Entry DOI: 10.7270/Q2RJ4MWK
					More data for this Ligand-Target Pair