Ligand profile

ZINC2521491

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P17597 Formula C₁₂H₁₂ClN₅O₅S
Tanimoto 0.76
Mol. weight 373.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2521491
UniProt (similar protein)
P17597
Tanimoto
0.765
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.78 Da
LogP (Crippen) 1.06
H-bond donors 3
H-bond acceptors 8
TPSA 143.40 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.17
Formula C₁₂H₁₂ClN₅O₅S

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 143.4
  • −1 ≤ LogP ≤ 5 1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.8
  • LogP ≤ 5 1.06
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 143.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(O)ccc2Cl)n1
InChI 
InChI=1S/C12H12ClN5O5S/c1-6-14-10(17-12(15-6)23-2)16-11(20)18-24(21,22)9-5-7(19)3-4-8(9)13/h3-5,19H,1-2H3,(H2,14,15,16,17,18,20)
InChIKey 
IVNIYQSXICOYPT-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
1CS
Homolog
P17597

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)