Ligand profile

HPW

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog PDB 3w0u UniProt Q04760 Formula C₁₉H₁₉N₃O₆S₂
Mol. weight 449.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HPW
PDB
3w0u
UniProt (similar protein)
Q04760
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.51 Da
LogP (Crippen) 2.16
H-bond donors 3
H-bond acceptors 7
TPSA 134.57 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.11
Formula C₁₉H₁₉N₃O₆S₂

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 134.6
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 134.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)N2O)c3ccccc3
InChI 
InChI=1S/C19H19N3O6S2/c1-29(25,26)20-16-8-15(9-17(12-16)21-30(2,27)28)18-10-14(11-19(23)22(18)24)13-6-4-3-5-7-13/h3-12,20-21,24H,1-2H3
InChIKey 
AKWZUDBNQVPNBK-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00903

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05149.

PDB 15

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

Ligand PDB entry

ChEMBL 61

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)