Binder profile

ZINC96028281

Virtual-screening candidate from ZINC.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P80457 C16H17NO4S
Tanimoto 0.71
Mol. weight 319.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96028281
UniProt (similar protein)
P80457
Tanimoto
0.714
Target protein
PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.38 Da
LogP (Crippen) 3.66
H-bond donors 1
H-bond acceptors 5
TPSA 76.49 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.31
Formula C16H17NO4S

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 319.4
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 76.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(-c2ccc(OCC(C)C)c(C=O)c2)sc1C(=O)O
InChI 
InChI=1S/C16H17NO4S/c1-9(2)8-21-13-5-4-11(6-12(13)7-18)15-17-10(3)14(22-15)16(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKey 
OHIQHHXCAMMCPH-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
CHEMBL4455012
Homolog
P80457

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)