PDB Entry (2yme)

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Visualizer: MichelaNGLo

PDB ID: 2yme Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23196367 DOI: 10.1038/embor.2012.189
Protein
Protein Name: Soluble acetylcholine receptor
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: Q8WSF8 (Q8WSF8_APLCA) Organism: Aplysia californica
Gene Symbol: - Gene ID: 100533247
Pocket Descriptors
Volume: 61.184 Depth: 17.8889
Hydrophobicity: 0.791304 Drug Score: 0.0250612
Pocket Similarity: Calculate
Ligand
Ligand Name:   1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
HET ID:   CWB PubChem:   5284566
DrugBank:   DB00889 ChEMBL:   CHEMBL1290003
Canonical SMILES:   CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C
Standard InChI:   InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
Molecular Formula:   C18H24N4O Mol. Weight:   312.40936 Heavy Atoms:   23
Charge:   0 Is Chiral:   True logP:   2.6472
HBD:   1 HBA:   5 TPSA:   50.16
#Bonds:   29 #Rotatable Bonds:   3 Shape Complexity:   0.5555556
Stereocomplexity:   0.16666667 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 22 nM
Binding MOAD Kd : 22 nM