Ligand profile

ZINC1427

Virtual-screening candidate from ZINC.

Bound to: VK055_0330 — bacterial regulatory, tetR family protein

Via homolog UniProt A0A0B4KIF6 Formula C₁₆H₁₄O₃
Tanimoto 0.50
Mol. weight 254.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1427
UniProt (similar protein)
A0A0B4KIF6
Tanimoto
0.500
Target protein
VK055_0330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.29 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.12
Formula C₁₆H₁₄O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChI 
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKey 
ZPAKPRAICRBAOD-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
6HY
Homolog
A0A0B4KIF6

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_0330.

PDB 4

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)