Ligand profile

ZINC2384461

Virtual-screening candidate from ZINC.

Bound to: VK055_0330 — bacterial regulatory, tetR family protein

Via homolog UniProt A0A0B4KIF6 Formula C₁₃H₁₃FO₄
Tanimoto 0.51
Mol. weight 252.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2384461
UniProt (similar protein)
A0A0B4KIF6
Tanimoto
0.514
Target protein
VK055_0330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.24 Da
LogP (Crippen) 2.22
H-bond donors 1
H-bond acceptors 3
TPSA 71.44 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.31
Formula C₁₃H₁₃FO₄

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 71.4
  • −1 ≤ LogP ≤ 5 2.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.2
  • LogP ≤ 5 2.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 71.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)CCC(=O)c1ccc(F)cc1
InChI 
InChI=1S/C13H13FO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKey 
KMZDIGSNWYUHIH-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)