Ligand profile

ZINC111923988

Virtual-screening candidate from ZINC.

Bound to: VK055_1489 — bacterial regulatory helix-turn-helix, AraC family protein

Via homolog UniProt P16114 Formula C₁₅H₃₀O₃
Tanimoto 0.71
Mol. weight 258.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC111923988
UniProt (similar protein)
P16114
Tanimoto
0.708
Target protein
VK055_1489

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.40 Da
LogP (Crippen) 4.13
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.93
Formula C₁₅H₃₀O₃

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 57.5
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.4
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC[C@@H](O)CCCCC(=O)O
InChI 
InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-11-14(16)12-9-10-13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/t14-/m1/s1
InChIKey 
WQGBUBJRPOAOLO-CQSZACIVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DKA
Homolog
P16114

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_1489.

PDB 1

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)