Ligand profile

ZINC58563493

Virtual-screening candidate from ZINC.

Bound to: VK055_3880 — octaprenyl-diphosphate synthase

Via homolog UniProt P0AD57 Formula C₂₀H₂₂O₄
Tanimoto 0.55
Mol. weight 326.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC58563493
UniProt (similar protein)
P0AD57
Tanimoto
0.553
Target protein
VK055_3880

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.39 Da
LogP (Crippen) 4.83
H-bond donors 2
H-bond acceptors 3
TPSA 66.76 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.25
Formula C₂₀H₂₂O₄

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 66.8
  • −1 ≤ LogP ≤ 5 4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCOc1ccc(/C=C\c2cccc(O)c2C(=O)O)cc1
InChI 
InChI=1S/C20H22O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-13,21H,2-4,14H2,1H3,(H,22,23)/b11-8-
InChIKey 
JZTUSBQKQHUSQE-FLIBITNWSA-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)