Ligand profile

ZINC23055328

Virtual-screening candidate from ZINC.

Bound to: VK055_0330 — bacterial regulatory, tetR family protein

Via homolog UniProt A0A0B4KIF6 Formula C₁₅H₁₅N₃O₃
Tanimoto 0.53
Mol. weight 285.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC23055328
UniProt (similar protein)
A0A0B4KIF6
Tanimoto
0.526
Target protein
VK055_0330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.30 Da
LogP (Crippen) 0.53
H-bond donors 3
H-bond acceptors 3
TPSA 91.06 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.1
  • −1 ≤ LogP ≤ 5 0.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 0.53
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 91.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)c1ccc(=O)[nH]c1)c1ccccc1
InChI 
InChI=1S/C15H15N3O3/c19-13-7-6-12(10-18-13)15(21)17-9-8-16-14(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,16,20)(H,17,21)(H,18,19)
InChIKey 
RQEZCSYDFIGJHN-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)