Ligand profile

ZINC34319490

Virtual-screening candidate from ZINC.

Bound to: VK055_0671 — catalase/peroxidase HPI

Via homolog UniProt Q3JNW6 Formula C₁₃H₁₃NO₃
Tanimoto 0.69
Mol. weight 231.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34319490
UniProt (similar protein)
Q3JNW6
Tanimoto
0.688
Target protein
VK055_0671

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.25 Da
LogP (Crippen) 1.50
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.15
Formula C₁₃H₁₃NO₃

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 83.5
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccc2cc(O)ccc2c1)C(=O)O
InChI 
InChI=1S/C13H13NO3/c14-12(13(16)17)6-8-1-2-10-7-11(15)4-3-9(10)5-8/h1-5,7,12,15H,6,14H2,(H,16,17)/t12-/m1/s1
InChIKey 
DDQIHEUTTRSDCH-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
TYR
Homolog
Q3JNW6

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)