PDB Entry (4afg)

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Visualizer: MichelaNGLo

PDB ID: 4afg Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22619328 DOI: 10.1073/pnas.1116397109
Protein
Protein Name: Achbp
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: I6L8L2 (I6L8L2_CAPTE) Organism: Capitella teleta
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 330.496 Depth: 18.7201
Hydrophobicity: 0.707865 Drug Score: 0.0238371
Pocket Similarity: Calculate
Ligand
Ligand Name:   VARENICLINE
HET ID:   QMR PubChem:   5310966
DrugBank:   DB01273 ChEMBL:   CHEMBL1076903
Canonical SMILES:   N1C[C@@H]2C[C@H](C1)c1c2cc2c(c1)nccn2
Standard InChI:   InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
Molecular Formula:   C13H13N3 Mol. Weight:   211.26242 Heavy Atoms:   16
Charge:   0 Is Chiral:   True logP:   2.1327
HBD:   1 HBA:   3 TPSA:   37.81
#Bonds:   21 #Rotatable Bonds:   0 Shape Complexity:   0.3846154
Stereocomplexity:   0.15384616 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 5 nM
Binding MOAD Ki : 5 nM