PDB Entry (1eve)

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Visualizer: MichelaNGLo

PDB ID: 1eve Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10368299 DOI: 10.1016/S0969-2126(99)80040-9
Protein
Protein Name: Acetylcholinesterase
Protein Class: HYDROLASE
Uniprot ID/ACC: P04058 (ACES_TETCF) Organism: Tetronarce californica
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 769.408 Depth: 19.4264
Hydrophobicity: 0.75 Drug Score: 0.879665
Pocket Similarity: Calculate
Ligand
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 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind IC50 : 5.699999809265137 nM
BindingDB Ki : 3.299999952316284 nM, Ki : 5.699999809265137 nM, Ki : 23 nM, IC50 : 12 nM, IC50 : 48 nM
Binding MOAD IC50 : 5.699999809265137 nM