Ligand profile

ZINC2831367

Virtual-screening candidate from ZINC.

Bound to: VK055_0407 — acetolactate synthase, catabolic

Via homolog UniProt P17597 Formula C₁₇H₂₁N₅O₆S
Tanimoto 0.76
Mol. weight 423.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2831367
UniProt (similar protein)
P17597
Tanimoto
0.759
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.45 Da
LogP (Crippen) 1.66
H-bond donors 2
H-bond acceptors 9
TPSA 149.47 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.35
Formula C₁₇H₂₁N₅O₆S

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 149.5
  • −1 ≤ LogP ≤ 5 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.5
  • LogP ≤ 5 1.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
InChI 
InChI=1S/C17H21N5O6S/c1-4-5-10-28-17-19-11(2)18-15(21-17)20-16(24)22-29(25,26)13-9-7-6-8-12(13)14(23)27-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21,22,24)
InChIKey 
PMKUDXPWVVBCRA-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
1MM
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)