Ligand profile

ZINC178387

Virtual-screening candidate from ZINC.

Bound to: VK055_0671 — catalase/peroxidase HPI

Via homolog UniProt A4QUT2 Formula C₁₂H₁₃NO₂
Tanimoto 0.68
Mol. weight 203.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC178387
UniProt (similar protein)
A4QUT2
Tanimoto
0.684
Target protein
VK055_0671

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.24 Da
LogP (Crippen) 2.43
H-bond donors 2
H-bond acceptors 1
TPSA 53.09 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₁₂H₁₃NO₂

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 53.1
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m1/s1
InChIKey 
JDZNIWUNOASRIK-MRVPVSSYSA-N

Provenance

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

Method
LigQ nearest_k
Query
TRP
Homolog
A4QUT2

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_0671.

PDB 6

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)