Ligand profile

ZINC59301968

Virtual-screening candidate from ZINC.

Bound to: VK055_3045 — 4-hydroxybenzoate polyprenyl transferase

Via homolog UniProt Q9YBM8 Formula C₂₁H₁₅O₆P
Tanimoto 0.55
Mol. weight 394.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59301968
UniProt (similar protein)
Q9YBM8
Tanimoto
0.545
Target protein
VK055_3045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.32 Da
LogP (Crippen) 2.54
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₂₁H₁₅O₆P

Drug-likeness

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

Permeability proxy Check

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 111.9
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.3
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(P(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C21H15O6P/c22-19(23)13-1-7-16(8-2-13)28(17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)
InChIKey 
UDCBIOUMTDEDCU-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)