Ligand profile

ONY

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog PDB 6pli UniProt P0AEG4 Formula C₂₂H₂₂N₄O₃
Mol. weight 390.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ONY
PDB
6pli
UniProt (similar protein)
P0AEG4
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.44 Da
LogP (Crippen) 3.59
H-bond donors 0
H-bond acceptors 6
TPSA 92.25 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.27
Formula C₂₂H₂₂N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.2
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.4
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C
InChI 
InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3
InChIKey 
IRHPSNSMVQKDNH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01323

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_1426.

PDB 25

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

Ligand PDB entry

ChEMBL 11

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)