Binder profile

CHEMBL1077405

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P80457 C18H17N5O

pchembl 8.31

Mol. weight 319.37 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1077405
UniProt (similar protein): P80457
pchembl: 8.310
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.37 Da

LogP (Crippen) 3.44

H-bond donors 1

H-bond acceptors 5

TPSA 87.48 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.22

Formula C18H17N5O

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 319.4
LogP ≤ 5 3.44
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 87.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N

InChI

InChI=1S/C18H17N5O/c1-12(2)11-24-16-4-3-14(9-15(16)10-19)18-21-17(22-23-18)13-5-7-20-8-6-13/h3-9,12H,11H2,1-2H3,(H,21,22,23)

InChIKey

GMHOFAKYMWZDBN-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
Curation: pdb_similarity_tanimoto
Binding sites: PF01315' 'PF02738' 'PF20256

External resources

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

ChEMBL ChEMBL compound CHEMBL1077405 →
UniProt UniProt P80457 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1077405”) →

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)