Ligand profile

ZINC6238092

Virtual-screening candidate from ZINC.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₉H₁₅NO₅S
Tanimoto 0.81
Mol. weight 369.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6238092
UniProt (similar protein)
Q04760
Tanimoto
0.812
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.40 Da
LogP (Crippen) 3.78
H-bond donors 2
H-bond acceptors 5
TPSA 96.72 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.11
Formula C₁₉H₁₅NO₅S

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 96.7
  • −1 ≤ LogP ≤ 5 3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.4
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 96.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChI 
InChI=1S/C19H15NO5S/c21-17(22)10-13(19-20-15-3-1-2-4-16(15)26-19)9-12-5-7-14(8-6-12)25-11-18(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b13-9+
InChIKey 
LYQVLDZELZRNHN-UKTHLTGXSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1910548
Homolog
Q04760

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 16

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 49

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

Compound Similarity (Tanimoto)