PDB Entry (4ey7)

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Visualizer: MichelaNGLo
PDB ID: 4ey7 Resolution: 2.35 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23035744 DOI: 10.1021/jm300871x
Protein
Protein Name: Acetylcholinesterase
Protein Class: HYDROLASE
Uniprot ID/ACC: P22303 (ACES_HUMAN) Organism: Homo sapiens
Gene Symbol: ACHE Gene ID: 43
Pocket Descriptors
Volume: 322.496 Depth: 21.3994
Hydrophobicity: 0.747664 Drug Score: 0.00410855
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
BindingDB IC50 : 5.300000190734863 nM, IC50 : 120 nM, IC50 : 160 nM, IC50 : 26.799999237060547 nM, IC50 : 5 nM, IC50 : 8.199999809265137 nM, IC50 : 2 nM, IC50 : 6.900000095367432 nM, IC50 : 3.5 nM, IC50 : 13 nM, IC50 : 1.7000000476837158 nM, IC50 : 0.11999999731779099 nM, IC50 : 11 nM, IC50 : 12 nM, IC50 : 7.900000095367432 nM, IC50 : 35.47999954223633 nM, IC50 : 19 nM, IC50 : 20 nM, IC50 : 6 nM, IC50 : 4.199999809265137 nM, IC50 : 15 nM, IC50 : 16 nM, IC50 : 7 nM, IC50 : 2.299999952316284 nM, IC50 : 23.100000381469727 nM, IC50 : 8 nM, IC50 : 21.5 nM, IC50 : 22 nM, IC50 : 9 nM, IC50 : 19 nM, IC50 : 10 nM, IC50 : 8.119999885559082 nM, IC50 : 11 nM, IC50 : 37 nM, IC50 : 40 nM, IC50 : 12 nM, IC50 : 32 nM, IC50 : 14 nM, IC50 : 15 nM, IC50 : 16 nM, IC50 : 18 nM, IC50 : 19 nM, EC50 : 43 nM, IC50 : 20 nM, IC50 : 22 nM, IC50 : 23 nM, IC50 : 6 nM, IC50 : 30 nM, IC50 : 32 nM, IC50 : 36 nM, IC50 : 38 nM, IC50 : 94 nM, IC50 : 40 nM, IC50 : 41 nM, IC50 : 48 nM, IC50 : 50 nM, IC50 : 6.159999847412109 nM, IC50 : 5.699999809265137 nM, IC50 : 5.699999809265137 nM, IC50 : 11.600000381469727 nM, IC50 : 0.019999999552965164 nM, IC50 : 62 nM, IC50 : 8 nM, IC50 : 90 nM, Ki : 2.9000000953674316 nM, Ki : 38 nM, Ki : 7.199999809265137 nM, Ki : 10 nM, Ki : 20.5 nM, Ki : 21 nM, Ki : 2.9000000953674316 nM, Ki : 26 nM