Ligand profile

ZINC28416

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q3Y316 Formula C₂₀H₁₈N₄O₂
Tanimoto 0.54
Mol. weight 346.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28416
UniProt (similar protein)
Q3Y316
Tanimoto
0.538
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.39 Da
LogP (Crippen) 4.97
H-bond donors 4
H-bond acceptors 2
TPSA 82.26 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₀H₁₈N₄O₂

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 82.3
  • −1 ≤ LogP ≤ 5 4.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 4.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)Nc1ccccc1NC(=O)Nc1ccccc1
InChI 
InChI=1S/C20H18N4O2/c25-19(21-15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(26)22-16-11-5-2-6-12-16/h1-14H,(H2,21,23,25)(H2,22,24,26)
InChIKey 
JTFHVFVJOFNNCI-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)