Ligand profile

ZINC3848734

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8S3J0 Formula C₁₄H₁₆N₄O₄S
Tanimoto 0.61
Mol. weight 336.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3848734
UniProt (similar protein)
Q8S3J0
Tanimoto
0.608
Target protein
VK055_3208

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.37 Da
LogP (Crippen) 1.61
H-bond donors 2
H-bond acceptors 6
TPSA 110.28 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₄H₁₆N₄O₄S

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 110.3
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
InChI 
InChI=1S/C14H16N4O4S/c1-9-6-4-5-7-11(9)23(20,21)18-14(19)17-13-15-10(2)8-12(16-13)22-3/h4-8H,1-3H3,(H2,15,16,17,18,19)
InChIKey 
CSLLNEGBOBCILO-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
CHEMBL401913
Homolog
Q8S3J0

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)