PDB Entry (1eve) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 1eve | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10368299 | DOI: 10.1016/S0969-2126(99)80040-9 | |
Protein |
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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 |
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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 |
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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 |