Ligand profile

ZINC13545177

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt O70325 Formula C₁₆H₁₉N₃O₄S₂
Tanimoto 0.63
Mol. weight 381.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13545177
UniProt (similar protein)
O70325
Tanimoto
0.633
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.48 Da
LogP (Crippen) 2.25
H-bond donors 3
H-bond acceptors 5
TPSA 103.01 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.19
Formula C₁₆H₁₉N₃O₄S₂

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 103.0
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.5
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)cc1OC
InChI 
InChI=1S/C16H19N3O4S2/c1-22-14-8-5-12(9-15(14)23-2)19-16(24)18-10-11-3-6-13(7-4-11)25(17,20)21/h3-9H,10H2,1-2H3,(H2,17,20,21)(H2,18,19,24)
InChIKey 
GKSDXIBNXJJDNS-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
CHEMBL1300045
Homolog
O70325

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_31955.

PDB 3

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

Ligand PDB entry

ChEMBL 53

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)