Binder profile

ZINC22454510

Virtual-screening candidate from ZINC.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt Q9Z0U5 C21H27N3OS
Tanimoto 0.80
Mol. weight 369.53 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22454510
UniProt (similar protein)
Q9Z0U5
Tanimoto
0.805
Target protein
PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.53 Da
LogP (Crippen) 3.29
H-bond donors 1
H-bond acceptors 5
TPSA 29.95 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.43
Formula C21H27N3OS

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.5
  • LogP ≤ 5 3.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 30.0
PAINS Alert

Matches PAINS filter: het_thio_666_A(13). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChI 
InChI=1S/C21H27N3OS/c25-17-16-23-14-12-22(13-15-23)10-5-11-24-18-6-1-3-8-20(18)26-21-9-4-2-7-19(21)24/h1-4,6-9,25H,5,10-17H2
InChIKey 
RAUZVPIJXZDXLS-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.

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)