PDB Entry (4afg) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4afg | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22619328 | DOI: 10.1073/pnas.1116397109 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | Ki : 5 nM |
Binding MOAD | Ki : 5 nM |