Ligand profile

ZINC1133233

Virtual-screening candidate from ZINC.

Bound to: VK055_3295 — glutamine synthetase, type I

Via homolog UniProt P9WN39 Formula C₂₄H₂₅N₅O₃
Tanimoto 0.74
Mol. weight 431.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1133233
UniProt (similar protein)
P9WN39
Tanimoto
0.736
Target protein
VK055_3295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.50 Da
LogP (Crippen) 1.83
H-bond donors 0
H-bond acceptors 8
TPSA 74.29 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.29
Formula C₂₄H₂₅N₅O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 74.3
  • −1 ≤ LogP ≤ 5 1.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 1.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 74.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCOCC1)n2Cc1ccccc1
InChI 
InChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)17-19-10-6-3-7-11-19)28(16-18-8-4-2-5-9-18)23(25-21)27-12-14-32-15-13-27/h2-11H,12-17H2,1H3
InChIKey 
YZFTZYLLSFYPLG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
1AZ
Homolog
P9WN39

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_3295.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)