Ligand profile

ZINC8737301

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q3Y316 Formula C₁₅H₁₄N₂O₂
Tanimoto 0.62
Mol. weight 254.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8737301
UniProt (similar protein)
Q3Y316
Tanimoto
0.615
Target protein
VK055_1045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.29 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.07
Formula C₁₅H₁₄N₂O₂

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 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)C(=O)Nc2ccccc2)cc1
InChI 
InChI=1S/C15H14N2O2/c1-11-7-9-13(10-8-11)17-15(19)14(18)16-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,18)(H,17,19)
InChIKey 
HHLMKJAPVADLEG-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)