Ligand profile

ZINC48307275

Virtual-screening candidate from ZINC.

Bound to: VK055_4526 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog UniProt A0A0H2Z7A6 Formula C₁₆H₂₁NO
Tanimoto 1.00
Mol. weight 243.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC48307275
UniProt (similar protein)
A0A0H2Z7A6
Tanimoto
1.000
Target protein
VK055_4526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.35 Da
LogP (Crippen) 4.04
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.44
Formula C₁₆H₂₁NO

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 32.9
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.4
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCc1cc(=O)c2ccccc2[nH]1
InChI 
InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
InChIKey 
UYRHHBXYXSYGHA-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
NNQ
Homolog
A0A0H2Z7A6

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_4526.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)