Ligand profile

ZINC96592063

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₁₉H₁₈N₂O₃S
Tanimoto 0.67
Mol. weight 354.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96592063
UniProt (similar protein)
C4LW95
Tanimoto
0.672
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.43 Da
LogP (Crippen) 3.94
H-bond donors 0
H-bond acceptors 5
TPSA 51.13 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₁₈N₂O₃S

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 51.1
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 51.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)c1
InChI 
InChI=1S/C19H18N2O3S/c1-21-18(22)17(25-19(21)20-14-7-5-4-6-8-14)12-13-11-15(23-2)9-10-16(13)24-3/h4-12H,1-3H3/b17-12+,20-19+
InChIKey 
HDXRUXWTHRWOJB-KFBYJWCXSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3968421
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)