Ligand profile

ZINC2029547

Virtual-screening candidate from ZINC.

Bound to: VK055_3880 — octaprenyl-diphosphate synthase

Via homolog UniProt P0AD57 Formula C₁₃H₁₈O₂
Tanimoto 0.52
Mol. weight 206.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2029547
UniProt (similar protein)
P0AD57
Tanimoto
0.525
Target protein
VK055_3880

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.28 Da
LogP (Crippen) 3.46
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.46
Formula C₁₃H₁₈O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 26.3
  • −1 ≤ LogP ≤ 5 3.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.3
  • LogP ≤ 5 3.46
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCOc1ccccc1C(C)=O
InChI 
InChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKey 
DHDSALKEOLDSSE-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
HJX
Homolog
P0AD57

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3880.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)