Ligand profile

ZINC2108714

Virtual-screening candidate from ZINC.

Bound to: VK055_5041 — imidazole glycerol phosphate synthase, glutamineamidotransferase subunit

Via homolog UniProt Q9X0C8 Formula C₁₀H₁₉NO₄
Tanimoto 0.52
Mol. weight 217.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2108714
UniProt (similar protein)
Q9X0C8
Tanimoto
0.519
Target protein
VK055_5041

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.27 Da
LogP (Crippen) 1.21
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₁₀H₁₉NO₄

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 100.6
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.3
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCCCCCCC(=O)O)C(=O)O
InChI 
InChI=1S/C10H19NO4/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKey 
OZELAETXNOXZOK-MRVPVSSYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GLN
Homolog
Q9X0C8

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_5041.

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)