Ligand profile

ZINC3869392

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X0C8 Formula C₉H₁₅N₄O₈P
Tanimoto 0.64
Mol. weight 338.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3869392
UniProt (similar protein)
Q9X0C8
Tanimoto
0.639
Target protein
VK055_5041

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.21 Da
LogP (Crippen) -2.71
H-bond donors 6
H-bond acceptors 9
TPSA 203.38 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.56
Formula C₉H₁₅N₄O₈P

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 203.4
  • −1 ≤ LogP ≤ 5 -2.71
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 338.2
  • LogP ≤ 5 -2.71
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 203.4
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)c1N
InChI 
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5+,6-,9-/m0/s1
InChIKey 
NOTGFIUVDGNKRI-HFXAWCPLSA-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)