Ligand profile

ZINC19502836

Virtual-screening candidate from ZINC.

Bound to: VK055_0344 — 4-hydroxy-2-oxovalerate aldolase

Via homolog UniProt Q8F3Q1 Formula C₁₂H₂₄N₂O
Tanimoto 0.53
Mol. weight 212.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19502836
UniProt (similar protein)
Q8F3Q1
Tanimoto
0.533
Target protein
VK055_0344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.34 Da
LogP (Crippen) 1.76
H-bond donors 1
H-bond acceptors 2
TPSA 46.33 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₄N₂O

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 46.3
  • −1 ≤ LogP ≤ 5 1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 1.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@@H](N)C(=O)N1CCCCCC1
InChI 
InChI=1S/C12H24N2O/c1-3-10(2)11(13)12(15)14-8-6-4-5-7-9-14/h10-11H,3-9,13H2,1-2H3/t10-,11+/m0/s1
InChIKey 
YRLGNCQASLTTNG-WDEREUQCSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILE
Homolog
Q8F3Q1

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_0344.

PDB 5

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)