Ligand profile

ZINC161694

Virtual-screening candidate from ZINC.

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog UniProt P0AEG4 Formula C₁₁H₁₀O₄
Tanimoto 0.82
Mol. weight 206.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC161694
UniProt (similar protein)
P0AEG4
Tanimoto
0.821
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.20 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 3
TPSA 59.67 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.18
Formula C₁₁H₁₀O₄

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 59.7
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 59.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(CC(=O)O)coc2c1
InChI 
InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKey 
QCXJFLREQGIACT-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
OZG
Homolog
P0AEG4

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_1426.

PDB 26

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

Ligand PDB entry

ChEMBL 11

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)