Ligand profile

ZINC3165572

Virtual-screening candidate from ZINC.

Bound to: VK055_4173 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog UniProt P52679 Formula C₆H₃Cl₂IO
Tanimoto 0.58
Mol. weight 288.90 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3165572
UniProt (similar protein)
P52679
Tanimoto
0.579
Target protein
VK055_4173

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.90 Da
LogP (Crippen) 3.30
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₃Cl₂IO

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 20.2
  • −1 ≤ LogP ≤ 5 3.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.9
  • LogP ≤ 5 3.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Cl)cc(I)cc1Cl
InChI 
InChI=1S/C6H3Cl2IO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
InChIKey 
AIGWECICLKWOIR-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
T6C
Homolog
P52679

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_4173.

PDB 4

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)