Ligand profile

ZINC65740168

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₁₆H₁₆Cl₂N₂O₂
Tanimoto 0.53
Mol. weight 339.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65740168
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.535
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.22 Da
LogP (Crippen) 4.07
H-bond donors 2
H-bond acceptors 3
TPSA 52.57 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₆Cl₂N₂O₂

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 52.6
  • −1 ≤ LogP ≤ 5 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.2
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
InChI 
InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)7-10-5-3-4-6-14(10)19-16-12(17)8-11(21)9-13(16)18/h3-6,8-9,19,21H,7H2,1-2H3
InChIKey 
PHEVCOKHWYKTOS-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
DIF
Homolog
Q8N4Q0

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_1044.

PDB 3

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)