Ligand profile

ZINC385666

Virtual-screening candidate from ZINC.

Bound to: VK055_4031 — quinol monooxygenase monomer

Via homolog UniProt P0ADU2 Formula C₁₂H₁₀O₃
Tanimoto 0.52
Mol. weight 202.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC385666
UniProt (similar protein)
P0ADU2
Tanimoto
0.515
Target protein
VK055_4031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) 2.02
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.17
Formula C₁₂H₁₀O₃

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 43.4
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 43.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc2c1C(=O)C=C(C)C2=O
InChI 
InChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3
InChIKey 
ITNOIFSYUBMQKB-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
VK3
Homolog
P0ADU2

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_4031.

PDB 1

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

Ligand PDB entry

ZINC 18

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

Compound Similarity (Tanimoto)