Binder profile

CHEMBL541209

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C20H16Br2N4O

pchembl 7.80

Mol. weight 488.18 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL541209
UniProt (similar protein): Q6GG09
pchembl: 7.800
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.18 Da

LogP (Crippen) 4.68

H-bond donors 4

H-bond acceptors 2

TPSA 72.71 Å²

Rotatable bonds 2

Aromatic rings 4 / 5

Heavy atoms 27

Fraction sp³ C 0.15

Formula C20H16Br2N4O

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 488.2
LogP ≤ 5 4.68
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 72.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12

InChI

InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1

InChIKey

OXVVLWOQGFZGEO-OALUTQOASA-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 CHEMBL541209 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL541209”) →

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)