Ligand profile

ZINC3099517

Virtual-screening candidate from ZINC.

Bound to: VK055_3045 — 4-hydroxybenzoate polyprenyl transferase

Via homolog UniProt Q9YBM8 Formula C₁₁H₁₅O₂P
Tanimoto 0.54
Mol. weight 210.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3099517
UniProt (similar protein)
Q9YBM8
Tanimoto
0.542
Target protein
VK055_3045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.21 Da
LogP (Crippen) 2.53
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.36
Formula C₁₁H₁₅O₂P

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 37.3
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCP(CC)c1ccc(C(=O)O)cc1
InChI 
InChI=1S/C11H15O2P/c1-3-14(4-2)10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKey 
OLSIHOGLCUOORD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PHB
Homolog
Q9YBM8

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_3045.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)