Ligand profile

ZINC3149462

Virtual-screening candidate from ZINC.

Bound to: VK055_0407 — acetolactate synthase, catabolic

Via homolog UniProt P17597 Formula C₁₃H₁₄ClN₅O₄S
Tanimoto 0.76
Mol. weight 371.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3149462
UniProt (similar protein)
P17597
Tanimoto
0.760
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.81 Da
LogP (Crippen) 1.38
H-bond donors 1
H-bond acceptors 7
TPSA 114.38 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.23
Formula C₁₃H₁₄ClN₅O₄S

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 114.4
  • −1 ≤ LogP ≤ 5 1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.8
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 114.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc(C)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChI 
InChI=1S/C13H14ClN5O4S/c1-8-15-11(17-12(16-8)23-3)19(2)13(20)18-24(21,22)10-7-5-4-6-9(10)14/h4-7H,1-3H3,(H,18,20)
InChIKey 
MVOSJPHUGHASJO-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
1TB
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_0407.

PDB 39

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

Ligand PDB entry

ChEMBL 37

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)