Binder profile

CHEMBL2206716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C18H15Br2N3O2

pchembl 6.84

Mol. weight 465.15 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2206716
UniProt (similar protein): Q6GG09
pchembl: 6.840
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.15 Da

LogP (Crippen) 4.56

H-bond donors 2

H-bond acceptors 4

TPSA 66.62 Å²

Rotatable bonds 3

Aromatic rings 3 / 3

Heavy atoms 25

Fraction sp³ C 0.11

Formula C18H15Br2N3O2

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 465.1
LogP ≤ 5 4.56
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 66.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C

InChI

InChI=1S/C18H15Br2N3O2/c1-10(16-8-11-7-12(19)3-5-15(11)23(16)2)21-22-18(25)14-9-13(20)4-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)

InChIKey

FUXCBQGKUZMZDY-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 CHEMBL2206716 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2206716”) →

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)