Ligand profile

ZINC2325721278

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₂₀H₂₀Cl₂N₄O
Tanimoto 0.52
Mol. weight 403.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2325721278
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.520
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.31 Da
LogP (Crippen) 4.64
H-bond donors 2
H-bond acceptors 4
TPSA 58.95 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.20
Formula C₂₀H₂₀Cl₂N₄O

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 59.0
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.3
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 59.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(CNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)n(C)n1
InChI 
InChI=1S/C20H20Cl2N4O/c1-13-10-15(26(2)25-13)12-23-19(27)11-14-6-3-4-9-18(14)24-20-16(21)7-5-8-17(20)22/h3-10,24H,11-12H2,1-2H3,(H,23,27)
InChIKey 
XSYOUTLAKVPLFC-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)