BDBM50392999 CHEMBL2152545

SMILES: CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1

InChI Key: InChIKey=NRSCUZWEMZYPRV-UHFFFAOYSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50392999   

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
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Time dependent inhibition of equine serum BChE assessed as stability constants of inhibitor-enzyme complex using acetylthiocholine as substrate after...				ACS Med Chem Lett 3: 914-919 (2012) Article DOI: 10.1021/ml3001825 BindingDB Entry DOI: 10.7270/Q2P27079
					More data for this Ligand-Target Pair
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins				ACS Med Chem Lett 3: 914-919 (2012) Article DOI: 10.1021/ml3001825 BindingDB Entry DOI: 10.7270/Q2P27079
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured afte...				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE at 10 uM using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and...				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE at 10 uM using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and...				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58.9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins				ACS Med Chem Lett 3: 914-919 (2012) Article DOI: 10.1021/ml3001825 BindingDB Entry DOI: 10.7270/Q2P27079
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50392999 (CHEMBL2152545) Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1 Show InChI InChI=1S/C25H33N3O2/c1-3-4-5-6-9-15-26-25(29)30-21-12-13-23-20(17-21)18-28-16-14-19-10-7-8-11-22(19)24(28)27(23)2/h7-8,10-13,17,24H,3-6,9,14-16,18H2,1-2H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured afte...				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair