Ligand profile

ZINC3995565

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X0C8 Formula C₇H₁₂N₂O₅
Tanimoto 0.52
Mol. weight 204.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3995565
UniProt (similar protein)
Q9X0C8
Tanimoto
0.517
Target protein
VK055_5041

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.18 Da
LogP (Crippen) -1.62
H-bond donors 4
H-bond acceptors 4
TPSA 129.72 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₂N₂O₅

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 129.7
  • −1 ≤ LogP ≤ 5 -1.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 -1.62
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 129.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCC(=O)NCC(=O)O)C(=O)O
InChI 
InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1
InChIKey 
ACIJGUBIMXQCMF-SCSAIBSYSA-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)