Ligand profile

ZINC17886718

Virtual-screening candidate from ZINC.

Bound to: VK055_2104 — acrR transcriptional regulator AcrR transcriptional repressor

Via homolog UniProt Q8KLP4 Formula C₁₀H₆Cl₂N₂O₂S
Tanimoto 0.51
Mol. weight 289.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17886718
UniProt (similar protein)
Q8KLP4
Tanimoto
0.513
Target protein
VK055_2104

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.14 Da
LogP (Crippen) 3.94
H-bond donors 2
H-bond acceptors 4
TPSA 58.14 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₀H₆Cl₂N₂O₂S

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 58.1
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.1
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1[nH]c(=S)ncc1Oc1ccc(Cl)cc1Cl
InChI 
InChI=1S/C10H6Cl2N2O2S/c11-5-1-2-7(6(12)3-5)16-8-4-13-10(17)14-9(8)15/h1-4H,(H2,13,14,15,17)
InChIKey 
GZOUVEFFNQFCEW-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
TCL
Homolog
Q8KLP4

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_2104.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 40

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)