Binder profile

CHEMBL3952026

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C14H9Br2N3O2

pchembl 7.96

Mol. weight 411.05 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3952026
UniProt (similar protein): Q6GG09
pchembl: 7.960
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.05 Da

LogP (Crippen) 4.05

H-bond donors 3

H-bond acceptors 3

TPSA 78.01 Å²

Rotatable bonds 2

Aromatic rings 3 / 3

Heavy atoms 21

Fraction sp³ C 0.00

Formula C14H9Br2N3O2

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 411.1
LogP ≤ 5 4.05
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 78.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1nc2cc(Br)ccc2[nH]1)c1cc(Br)ccc1O

InChI

InChI=1S/C14H9Br2N3O2/c15-7-2-4-12(20)9(5-7)13(21)19-14-17-10-3-1-8(16)6-11(10)18-14/h1-6,20H,(H2,17,18,19,21)

InChIKey

IABZCTFGUMVLJC-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: PF02887

External resources

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

ChEMBL ChEMBL compound CHEMBL3952026 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3952026”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1498.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 68

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)