Binder profile

CHEMBL3127131

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P47989 C15H15ClN4O2

pchembl 8.80

Mol. weight 318.76 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3127131
UniProt (similar protein): P47989
pchembl: 8.800
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.76 Da

LogP (Crippen) 2.58

H-bond donors 2

H-bond acceptors 5

TPSA 104.79 Å²

Rotatable bonds 4

Aromatic rings 2 / 2

Heavy atoms 22

Fraction sp³ C 0.27

Formula C15H15ClN4O2

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 318.8
LogP ≤ 5 2.58
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 104.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N

InChI

InChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)

InChIKey

ZYEAQYVCQUGMBF-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 CHEMBL3127131 →
UniProt UniProt P47989 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3127131”) →

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)