Ligand profile

ZINC85801

Virtual-screening candidate from ZINC.

Bound to: VK055_2490 — acetolactate synthase, large subunit, biosynthetic type

Via homolog UniProt C0L093 Formula C₁₃H₁₂ClN₅O₂S
Tanimoto 0.66
Mol. weight 337.79 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85801
UniProt (similar protein)
C0L093
Tanimoto
0.660
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.79 Da
LogP (Crippen) 2.20
H-bond donors 1
H-bond acceptors 6
TPSA 89.25 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.15
Formula C₁₃H₁₂ClN₅O₂S

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 89.3
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.8
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 89.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3Cl)nc2n1
InChI 
InChI=1S/C13H12ClN5O2S/c1-8-7-9(2)19-12(15-8)16-13(17-19)22(20,21)18-11-6-4-3-5-10(11)14/h3-7,18H,1-2H3
InChIKey 
ZXXDRAACEYKFBE-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_2490.

PDB 37

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

Ligand PDB entry

ChEMBL 36

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)