Ligand profile

ZINC8816280

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₂₅H₂₃N₃O₅S

Tanimoto 0.73

Mol. weight 477.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC8816280
UniProt (similar protein): C4LW95
Tanimoto: 0.729
Target protein: KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.54 Da

LogP (Crippen) 4.35

H-bond donors 1

H-bond acceptors 7

TPSA 107.36 Å²

Rotatable bonds 9

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.16

Formula C₂₅H₂₃N₃O₅S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 107.4
−1 ≤ LogP ≤ 5 4.35

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 477.5
LogP ≤ 5 4.35
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 107.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(N)=O

InChI

InChI=1S/C25H23N3O5S/c1-2-31-21-13-17(10-11-20(21)33-16-23(26)29)14-22-24(30)28(15-19-9-6-12-32-19)25(34-22)27-18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H2,26,29)/b22-14-,27-25-

InChIKey

SOFPMMNVVSJISG-BUNZEZOSSA-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.

ZINC ZINC15 ZINC8816280 →
ZINC ZINC20 ZINC8816280 →
UniProt UniProt C4LW95 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC8816280”) →

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)