Ligand profile

ZINC900605

Virtual-screening candidate from ZINC.

Bound to: VK055_0407 — acetolactate synthase, catabolic

Via homolog UniProt P17597 Formula C₁₅H₁₆N₄O₅S
Tanimoto 0.64
Mol. weight 364.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC900605
UniProt (similar protein)
P17597
Tanimoto
0.640
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.38 Da
LogP (Crippen) 1.59
H-bond donors 2
H-bond acceptors 6
TPSA 130.84 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₁₅H₁₆N₄O₅S

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 130.8
  • −1 ≤ LogP ≤ 5 1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.4
  • LogP ≤ 5 1.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 130.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)cc(C)n1
InChI 
InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKey 
ZDXMLEQEMNLCQG-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
1SM
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)