Ligand profile

ZINC83138991

Virtual-screening candidate from ZINC.

Bound to: VK055_0671 — catalase/peroxidase HPI

Via homolog UniProt A4QUT2 Formula C₁₁H₁₀BrNO₂
Tanimoto 0.70
Mol. weight 268.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83138991
UniProt (similar protein)
A4QUT2
Tanimoto
0.703
Target protein
VK055_0671

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.11 Da
LogP (Crippen) 2.56
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 0.18
Formula C₁₁H₁₀BrNO₂

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 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.1
  • LogP ≤ 5 2.56
  • 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 
O=C(O)[C@@H](Br)Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C11H10BrNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,(H,14,15)/t9-/m0/s1
InChIKey 
GZDAPFIVWAXKPD-VIFPVBQESA-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)