Ligand profile

ZINC2522618

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8F3Q1 Formula C₁₀H₁₉N₃O₄
Tanimoto 0.52
Mol. weight 245.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2522618
UniProt (similar protein)
Q8F3Q1
Tanimoto
0.515
Target protein
VK055_0344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.28 Da
LogP (Crippen) -1.20
H-bond donors 4
H-bond acceptors 4
TPSA 135.51 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.70
Formula C₁₀H₁₉N₃O₄

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 135.5
  • −1 ≤ LogP ≤ 5 -1.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 -1.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 135.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChI 
InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKey 
HZYHBDVRCBDJJV-HAFWLYHUSA-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)