BDBM50096250 CHEMBL3593658

SMILES: COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O

InChI Key: InChIKey=JMMPUTVKLCAIID-CKTMTVGTSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 1 hit for monomerid = 50096250   

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
Cholinesterase (Homo sapiens (human))	BDBM50096250 (CHEMBL3593658) Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O Show InChI InChI=1S/C33H44ClN5O5/c1-4-20(3)28-33(44)39-18-12-11-17-26(39)31(42)36-25(16-8-6-7-13-21(40)5-2)30(41)38-29(32(43)37-28)23-19-35-24-15-10-9-14-22(24)27(23)34/h9-10,14-15,19-20,25-26,28-29H,4-8,11-13,16-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,41)/t20?,25-,26+,28-,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	215	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)