Ligand profile

ZINC22066425

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X0C8 Formula C₈H₁₃N₄O₈P
Tanimoto 0.53
Mol. weight 324.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22066425
UniProt (similar protein)
Q9X0C8
Tanimoto
0.531
Target protein
VK055_5041

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.19 Da
LogP (Crippen) -2.89
H-bond donors 5
H-bond acceptors 9
TPSA 190.25 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.62
Formula C₈H₁₃N₄O₈P

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 190.2
  • −1 ≤ LogP ≤ 5 -2.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.2
  • LogP ≤ 5 -2.89
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 190.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)n1
InChI 
InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4+,5-,8-/m1/s1
InChIKey 
SDWIOXKHTFOULX-GUMKFJOWSA-N

Provenance

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

Method
LigQ nearest_k
Query
GUO
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)