Ligand profile

ZINC1634051

Virtual-screening candidate from ZINC.

Bound to: VK055_4031 — quinol monooxygenase monomer

Via homolog UniProt P0ADU2 Formula C₁₂H₉NO₃
Tanimoto 0.50
Mol. weight 215.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1634051
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 215.21 Da
LogP (Crippen) 1.09
H-bond donors 1
H-bond acceptors 3
TPSA 63.24 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.08
Formula C₁₂H₉NO₃

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 63.2
  • −1 ≤ LogP ≤ 5 1.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 1.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.2
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 
CC(=O)NC1=CC(=O)c2ccccc2C1=O
InChI 
InChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)8-4-2-3-5-9(8)12(10)16/h2-6H,1H3,(H,13,14)
InChIKey 
CHRDDMHFEJSYTL-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)