Ligand profile

ZINC11962728

Virtual-screening candidate from ZINC.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q75WK2 Formula C₁₅H₁₄O₃
Tanimoto 0.67
Mol. weight 242.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11962728
UniProt (similar protein)
Q75WK2
Tanimoto
0.667
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.27 Da
LogP (Crippen) 3.50
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.13
Formula C₁₅H₁₄O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.3
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCc1ccc(Oc2ccccc2)cc1
InChI 
InChI=1S/C15H14O3/c16-15(17)11-8-12-6-9-14(10-7-12)18-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17)
InChIKey 
XNZKHFWFUASCFO-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
HCI
Homolog
Q75WK2

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_0552.

PDB 20

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)