Ligand profile

ZINC8659804

Virtual-screening candidate from ZINC.

Bound to: VK055_3208 — acetolactate synthase, large subunit, biosynthetic type

Via homolog UniProt C0L093 Formula C₁₃H₁₂N₆O₄S
Tanimoto 0.62
Mol. weight 348.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8659804
UniProt (similar protein)
C0L093
Tanimoto
0.625
Target protein
VK055_3208

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.34 Da
LogP (Crippen) 1.45
H-bond donors 1
H-bond acceptors 8
TPSA 132.39 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.15
Formula C₁₃H₁₂N₆O₄S

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 132.4
  • −1 ≤ LogP ≤ 5 1.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.3
  • LogP ≤ 5 1.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 132.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2n1
InChI 
InChI=1S/C13H12N6O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)24(22,23)17-10-5-3-4-6-11(10)19(20)21/h3-7,17H,1-2H3
InChIKey 
HLEYVNZPANJPGC-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
CHEMBL2269024
Homolog
C0L093

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_3208.

PDB 14

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

Ligand PDB entry

ChEMBL 38

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)