PDB Entry (3k4s)

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PDB ID: 3k4s Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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
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
-