Binder profile

CHEMBL5886710

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P47989 C20H16N2O4Se

pchembl 8.46

Mol. weight 427.32 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5886710
UniProt (similar protein): P47989
pchembl: 8.460
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.32 Da

LogP (Crippen) 3.37

H-bond donors 1

H-bond acceptors 5

TPSA 92.44 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.15

Formula C20H16N2O4Se

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 427.3
LogP ≤ 5 3.37
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 92.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)c(OC)c1

InChI

InChI=1S/C20H16N2O4Se/c1-11-18(20(23)24)27-19(22-11)12-4-6-15(13(8-12)10-21)16-7-5-14(25-2)9-17(16)26-3/h4-9H,1-3H3,(H,23,24)

InChIKey

KHIAPBGXFGLAFR-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Activity: 699590
Curation: pdb_similarity_tanimoto
Binding sites: PF01315' 'PF02738' 'PF20256

External resources

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

ChEMBL ChEMBL compound CHEMBL5886710 →
UniProt UniProt P47989 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5886710”) →

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 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)