Ligand profile

ZINC1857582435

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt O70325 Formula C₁₄H₂₂N₄O₂S₂
Tanimoto 0.98
Mol. weight 342.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857582435
UniProt (similar protein)
O70325
Tanimoto
0.976
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.49 Da
LogP (Crippen) 1.15
H-bond donors 4
H-bond acceptors 4
TPSA 96.25 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₄H₂₂N₄O₂S₂

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 96.2
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.5
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1
InChI 
InChI=1S/C14H22N4O2S2/c15-9-10-16-22(19,20)13-7-5-12(6-8-13)18-14(21)17-11-3-1-2-4-11/h5-8,11,16H,1-4,9-10,15H2,(H2,17,18,21)
InChIKey 
KEHKHFDUSDUXON-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
CHEMBL4561352
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)