Ligand profile

ZINC205665018

Virtual-screening candidate from ZINC.

Bound to: VK055_4031 — quinol monooxygenase monomer

Via homolog UniProt P0ADU2 Formula C₁₄H₁₂O₂
Tanimoto 0.50
Mol. weight 212.25 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC205665018
UniProt (similar protein)
P0ADU2
Tanimoto
0.500
Target protein
VK055_4031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.25 Da
LogP (Crippen) 2.56
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.14
Formula C₁₄H₁₂O₂

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 34.1
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 34.1
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 
CC1=CC(=O)C(c2ccccc2)=C(C)C1=O
InChI 
InChI=1S/C14H12O2/c1-9-8-12(15)13(10(2)14(9)16)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey 
YNXAUKOKTHKROU-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)