Ligand profile

ZINC65342513

Virtual-screening candidate from ZINC.

Bound to: VK055_3046 — chorismate lyase

Via homolog UniProt P26602 Formula C₁₄H₁₂O₄
Tanimoto 0.57
Mol. weight 244.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65342513
UniProt (similar protein)
P26602
Tanimoto
0.571
Target protein
VK055_3046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.25 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 3
TPSA 66.76 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₁₂O₄

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 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.2
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(-c2ccc(C(=O)O)cc2)ccc1O
InChI 
InChI=1S/C14H12O4/c1-18-13-8-11(6-7-12(13)15)9-2-4-10(5-3-9)14(16)17/h2-8,15H,1H3,(H,16,17)
InChIKey 
PIPNZBIJJWCSCS-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
VNL
Homolog
P26602

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_3046.

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)