Ligand profile

ZINC1689020

Virtual-screening candidate from ZINC.

Bound to: VK055_1045 — putative 2-dehydropantoate 2-reductase

Via homolog UniProt Q3Y316 Formula C₂₂H₁₈N₂O₂
Tanimoto 0.57
Mol. weight 342.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1689020
UniProt (similar protein)
Q3Y316
Tanimoto
0.571
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.40 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₂H₁₈N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)C(=Cc1ccccc1)C(=O)Nc1ccccc1
InChI 
InChI=1S/C22H18N2O2/c25-21(23-18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(26)24-19-14-8-3-9-15-19/h1-16H,(H,23,25)(H,24,26)
InChIKey 
BKJBJHPKSZVLFR-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
AOT
Homolog
Q3Y316

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_1045.

PDB 1

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)