Ligand profile

ZINC3274081

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q3Y316 Formula C₂₂H₁₈N₄O₄
Tanimoto 0.76
Mol. weight 402.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3274081
UniProt (similar protein)
Q3Y316
Tanimoto
0.762
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.41 Da
LogP (Crippen) 2.84
H-bond donors 4
H-bond acceptors 4
TPSA 116.40 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₂₂H₁₈N₄O₄

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 116.4
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.4
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 116.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)C(=O)Nc1ccc(NC(=O)C(=O)Nc2ccccc2)cc1
InChI 
InChI=1S/C22H18N4O4/c27-19(23-15-7-3-1-4-8-15)21(29)25-17-11-13-18(14-12-17)26-22(30)20(28)24-16-9-5-2-6-10-16/h1-14H,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKey 
RNUKIVONLWMULW-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)