Ligand profile

ZINC4526109

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₁₉H₁₄N₂O₃S
Tanimoto 0.74
Mol. weight 350.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4526109
UniProt (similar protein)
C4LW95
Tanimoto
0.741
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.40 Da
LogP (Crippen) 4.68
H-bond donors 0
H-bond acceptors 5
TPSA 58.95 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₄N₂O₃S

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 59.0
  • −1 ≤ LogP ≤ 5 4.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.4
  • LogP ≤ 5 4.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1/C(=C/c2ccco2)S/C(=N\c2ccccc2)N1Cc1ccco1
InChI 
InChI=1S/C19H14N2O3S/c22-18-17(12-15-8-4-10-23-15)25-19(20-14-6-2-1-3-7-14)21(18)13-16-9-5-11-24-16/h1-12H,13H2/b17-12-,20-19-
InChIKey 
NSSLYGQPOAZDDC-QTBWCZOLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3976958
Homolog
C4LW95

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_04217.

PDB 5

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

Ligand PDB entry

ChEMBL 16

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)