Binder profile

ZINC19203912

Virtual-screening candidate from ZINC.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt Q9Z0U5 C22H26F3N3OS

Tanimoto 0.72

Mol. weight 437.53 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC19203912
UniProt (similar protein): Q9Z0U5
Tanimoto: 0.720
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.53 Da

LogP (Crippen) 4.31

H-bond donors 1

H-bond acceptors 5

TPSA 29.95 Å²

Rotatable bonds 6

Aromatic rings 2 / 4

Heavy atoms 30

Fraction sp³ C 0.45

Formula C22H26F3N3OS

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

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 437.5
LogP ≤ 5 4.31
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 30.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1

InChI

InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

InChIKey

PLDUPXSUYLZYBN-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL567
Homolog: Q9Z0U5

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC19203912 →
ZINC ZINC20 ZINC19203912 →
UniProt UniProt Q9Z0U5 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC19203912”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1523.

PDB 20

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

Ligand PDB entry

ChEMBL 100

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)