Ligand profile

ZINC13880821

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₂₃H₁₈N₂O₄S
Tanimoto 0.75
Mol. weight 418.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13880821
UniProt (similar protein)
C4LW95
Tanimoto
0.750
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.47 Da
LogP (Crippen) 4.87
H-bond donors 0
H-bond acceptors 6
TPSA 72.11 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.09
Formula C₂₃H₁₈N₂O₄S

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 72.1
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.5
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 72.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1
InChI 
InChI=1S/C23H18N2O4S/c1-28-22(27)17-11-9-16(10-12-17)14-20-21(26)25(15-19-8-5-13-29-19)23(30-20)24-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b20-14-,24-23-
InChIKey 
YRHFVOBHRFPDMW-YKQZMZHDSA-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)