Binder profile

CHEMBL3897760

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C14H8Br2N2O2S

pchembl 8.52

Mol. weight 428.11 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3897760
UniProt (similar protein): Q6GG09
pchembl: 8.520
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.11 Da

LogP (Crippen) 4.78

H-bond donors 2

H-bond acceptors 4

TPSA 62.22 Å²

Rotatable bonds 2

Aromatic rings 3 / 3

Heavy atoms 21

Fraction sp³ C 0.00

Formula C14H8Br2N2O2S

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 428.1
LogP ≤ 5 4.78
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 62.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O

InChI

InChI=1S/C14H8Br2N2O2S/c15-7-2-4-11(19)9(5-7)13(20)18-14-17-10-3-1-8(16)6-12(10)21-14/h1-6,19H,(H,17,18,20)

InChIKey

VPYYWNHOULKKSP-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 CHEMBL3897760 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3897760”) →

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)