Ligand profile

ZINC71867312

Virtual-screening candidate from ZINC.

Bound to: VK055_2104 — acrR transcriptional regulator AcrR transcriptional repressor

Via homolog UniProt Q8KLP4 Formula C₇H₄ClF₃O₂
Tanimoto 0.53
Mol. weight 212.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71867312
UniProt (similar protein)
Q8KLP4
Tanimoto
0.531
Target protein
VK055_2104

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.55 Da
LogP (Crippen) 2.94
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.14
Formula C₇H₄ClF₃O₂

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 29.5
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.6
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cc(Cl)ccc1OC(F)(F)F
InChI 
InChI=1S/C7H4ClF3O2/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3,12H
InChIKey 
GJVJHMOKPZBOMS-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)