Ligand profile

ZINC5131035

Virtual-screening candidate from ZINC.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₉H₁₇NO₄S
Tanimoto 0.83
Mol. weight 355.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5131035
UniProt (similar protein)
Q04760
Tanimoto
0.833
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.42 Da
LogP (Crippen) 4.33
H-bond donors 1
H-bond acceptors 5
TPSA 68.65 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₁₇NO₄S

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 68.7
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1
InChI 
InChI=1S/C19H17NO4S/c1-23-14-8-12(9-15(11-14)24-2)7-13(10-18(21)22)19-20-16-5-3-4-6-17(16)25-19/h3-9,11H,10H2,1-2H3,(H,21,22)/b13-7+
InChIKey 
LYAKMTRKURAEPO-NTUHNPAUSA-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)