Ligand profile

ZINC71768827

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0H2Z7A6 Formula C₁₀H₁₀ClN₃OS
Tanimoto 0.58
Mol. weight 255.73 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71768827
UniProt (similar protein)
A0A0H2Z7A6
Tanimoto
0.583
Target protein
VK055_4526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.73 Da
LogP (Crippen) 1.88
H-bond donors 1
H-bond acceptors 5
TPSA 60.91 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₀ClN₃OS

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 1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.7
  • LogP ≤ 5 1.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCSc1nc2cc(Cl)ccc2c(=O)n1N
InChI 
InChI=1S/C10H10ClN3OS/c1-2-16-10-13-8-5-6(11)3-4-7(8)9(15)14(10)12/h3-5H,2,12H2,1H3
InChIKey 
ZXVAISBQFXTIHB-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)