Ligand profile

ZINC71289372

Virtual-screening candidate from ZINC.

Bound to: VK055_4526 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog UniProt A0A0H2Z7A6 Formula C₈H₆ClN₃OS
Tanimoto 0.56
Mol. weight 227.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71289372
UniProt (similar protein)
A0A0H2Z7A6
Tanimoto
0.556
Target protein
VK055_4526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.68 Da
LogP (Crippen) 1.05
H-bond donors 2
H-bond acceptors 5
TPSA 60.91 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₈H₆ClN₃OS

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 60.9
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.7
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nn1c(S)nc2cc(Cl)ccc2c1=O
InChI 
InChI=1S/C8H6ClN3OS/c9-4-1-2-5-6(3-4)11-8(14)12(10)7(5)13/h1-3H,10H2,(H,11,14)
InChIKey 
FGFZOZDUZYBTGP-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
QZN
Homolog
A0A0H2Z7A6

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_4526.

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)