Binder profile

CHEMBL2206705

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C17H14BrN3O3

pchembl 6.67

Mol. weight 388.22 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2206705
UniProt (similar protein): Q6GG09
pchembl: 6.670
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.22 Da

LogP (Crippen) 3.50

H-bond donors 4

H-bond acceptors 4

TPSA 97.71 Å²

Rotatable bonds 3

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.06

Formula C17H14BrN3O3

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 388.2
LogP ≤ 5 3.50
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 97.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1

InChI

InChI=1S/C17H14BrN3O3/c1-9(15-7-10-6-12(22)3-4-14(10)19-15)20-21-17(24)13-8-11(18)2-5-16(13)23/h2-8,19,22-23H,1H3,(H,21,24)/b20-9+

InChIKey

WYRSATGRZQLAPL-AWQFTUOYSA-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 CHEMBL2206705 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2206705”) →

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)