Ligand profile

ZINC9261465

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₂₅H₂₂N₂O₆S
Tanimoto 0.82
Mol. weight 478.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9261465
UniProt (similar protein)
C4LW95
Tanimoto
0.818
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.53 Da
LogP (Crippen) 4.64
H-bond donors 0
H-bond acceptors 8
TPSA 90.57 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.16
Formula C₂₅H₂₂N₂O₆S

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 90.6
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.5
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 90.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC
InChI 
InChI=1S/C25H22N2O6S/c1-30-21-13-17(10-11-20(21)33-16-23(28)31-2)14-22-24(29)27(15-19-9-6-12-32-19)25(34-22)26-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3/b22-14+,26-25-
InChIKey 
VSKSBIJHOFOJIT-IKMQVZDESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3913125
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)