Ligand profile

ZINC900618

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P17597 Formula C₁₅H₁₇N₅O₆S
Tanimoto 0.69
Mol. weight 395.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC900618
UniProt (similar protein)
P17597
Tanimoto
0.685
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.40 Da
LogP (Crippen) 0.71
H-bond donors 1
H-bond acceptors 8
TPSA 144.17 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.27
Formula C₁₅H₁₇N₅O₆S

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 144.2
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.4
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 144.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)N(C)c1nc(C)nc(OC)n1
InChI 
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
InChIKey 
VLCQZHSMCYCDJL-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_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)