Ligand profile

ZINC96295786

Virtual-screening candidate from ZINC.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₈H₁₆N₂O₂S
Tanimoto 0.81
Mol. weight 324.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96295786
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 324.41 Da
LogP (Crippen) 3.72
H-bond donors 1
H-bond acceptors 4
TPSA 65.21 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.11
Formula C₁₈H₁₆N₂O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 65.2
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C(\CC(N)=O)c2nc3ccccc3s2)cc1
InChI 
InChI=1S/C18H16N2O2S/c1-22-14-8-6-12(7-9-14)10-13(11-17(19)21)18-20-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H2,19,21)/b13-10+
InChIKey 
ILAGVCAMOWPFTM-JLHYYAGUSA-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)