AroCageDB

Ligand Download

Ligand Name: 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
HET ID: E20	PubChem: 1150567
DrugBank: DB07701	ChEMBL: CHEMBL107316
Canonical SMILES: COc1cc2c(cc1OC)C[C@H](C2=O)CC1CCN(CC1)Cc1ccccc1
Standard InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
Molecular Formula: C24H29NO3	Mol. Weight: 379.49197	Heavy Atoms: 28
Charge: 0	Is Chiral: True	logP: 4.299
HBD: 0	HBA: 4	TPSA: 38.77
#Bonds: 32	#Rotatable Bonds: 6	Shape Complexity: 0.45833334
Stereocomplexity: 0.041666668

Bound Proteins
Protein Name	Uniprot ID/ACC	Organism	PDB ID	Binding Affinity	Binding Database	Complex Card
Acetylcholinesterase	P04058 (ACES_TETCF)	Tetronarce californica	1EVE	Ki : 3.3 nM, Ki : 5.7 nM, Ki : 23.0 nM, IC50 : 12.0 nM, IC50 : 48.0 nM	BindingDB	SHOW
Acetylcholinesterase	P04058 (ACES_TETCF)	Tetronarce californica	1EVE	IC50 : 5.7 nM	Binding MOAD	SHOW
Acetylcholinesterase	P22303 (ACES_HUMAN)	Homo sapiens	4EY7	IC50 : 5.3 nM, IC50 : 120.0 nM, IC50 : 160.0 nM, IC50 : 26.8 nM, IC50 : 5.0 nM, IC50 : 8.2 nM, IC50 : 2.0 nM, IC50 : 6.9 nM, IC50 : 3.5 nM, IC50 : 13.0 nM, IC50 : 1.7 nM, IC50 : 0.12 nM, IC50 : 11.0 nM, IC50 : 12.0 nM, IC50 : 7.9 nM, IC50 : 35.48 nM, IC50 : 19.0 nM, IC50 : 20.0 nM, IC50 : 6.0 nM, IC50 : 4.2 nM, IC50 : 15.0 nM, IC50 : 16.0 nM, IC50 : 7.0 nM, IC50 : 2.3 nM, IC50 : 23.1 nM, IC50 : 8.0 nM, IC50 : 21.5 nM, IC50 : 22.0 nM, IC50 : 9.0 nM, IC50 : 19.0 nM, IC50 : 10.0 nM, IC50 : 8.12 nM, IC50 : 11.0 nM, IC50 : 37.0 nM, IC50 : 40.0 nM, IC50 : 12.0 nM, IC50 : 32.0 nM, IC50 : 14.0 nM, IC50 : 15.0 nM, IC50 : 16.0 nM, IC50 : 18.0 nM, IC50 : 19.0 nM, EC50 : 43.0 nM, IC50 : 20.0 nM, IC50 : 22.0 nM, IC50 : 23.0 nM, IC50 : 6.0 nM, IC50 : 30.0 nM, IC50 : 32.0 nM, IC50 : 36.0 nM, IC50 : 38.0 nM, IC50 : 94.0 nM, IC50 : 40.0 nM, IC50 : 41.0 nM, IC50 : 48.0 nM, IC50 : 50.0 nM, IC50 : 6.16 nM, IC50 : 5.7 nM, IC50 : 5.7 nM, IC50 : 11.6 nM, IC50 : 0.02 nM, IC50 : 62.0 nM, IC50 : 8.0 nM, IC50 : 90.0 nM, Ki : 2.9 nM, Ki : 38.0 nM, Ki : 7.2 nM, Ki : 10.0 nM, Ki : 20.5 nM, Ki : 21.0 nM, Ki : 2.9 nM, Ki : 26.0 nM	BindingDB	SHOW
Acetylcholinesterase	P22303 (ACES_HUMAN)	Homo sapiens	6O4W	-	-	SHOW