PDB Entry (3k4s) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3k4s | Resolution: 2.05 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: cAMP-specific 3',5'-cyclic phosphodiesterase 4D | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: Q08499 (PDE4D_HUMAN) | Organism: Homo sapiens |
Gene Symbol: PDE4D | Gene ID: 5144 |
Pocket Descriptors | |
Volume: 1484.99 | Depth: 22.9713 |
Hydrophobicity: 0.677632 | Drug Score: 0.873614 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one | ||
HET ID: 0MO | PubChem: 6603746 | |
DrugBank: DB06842 | ChEMBL: CHEMBL1229585 | |
Canonical SMILES: CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1 | ||
Standard InChI: InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1 | ||
Molecular Formula: C15H22N2O3 | Mol. Weight: 278.34677 | Heavy Atoms: 20 |
Charge: 0 | Is Chiral: True | logP: 2.7556 |
HBD: 2 | HBA: 5 | TPSA: 59.59 |
#Bonds: 22 | #Rotatable Bonds: 7 | Shape Complexity: 0.53333336 |
Stereocomplexity: 0.06666667 | Ligand Type: Small Molecule |
Binding Affinity |
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