Binder profile

ZINC14436790

Virtual-screening candidate from ZINC.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P80457 C19H18O8

Tanimoto 0.74

Mol. weight 374.35 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC14436790
UniProt (similar protein): P80457
Tanimoto: 0.744
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.35 Da

LogP (Crippen) 2.91

H-bond donors 2

H-bond acceptors 8

TPSA 107.59 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.21

Formula C19H18O8

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 374.3
LogP ≤ 5 2.91
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 107.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC

InChI

InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3

InChIKey

YSXLGTWJLNLXKQ-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: CHEMBL165064
Homolog: P80457

External resources

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

ZINC ZINC15 ZINC14436790 →
ZINC ZINC20 ZINC14436790 →
UniProt UniProt P80457 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC14436790”) →

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)