Binder profile

CHEMBL2206718

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C19H18BrN3O3

pchembl 6.10

Mol. weight 416.28 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2206718
UniProt (similar protein): Q6GG09
pchembl: 6.100
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.28 Da

LogP (Crippen) 3.81

H-bond donors 2

H-bond acceptors 5

TPSA 75.85 Å²

Rotatable bonds 4

Aromatic rings 3 / 3

Heavy atoms 26

Fraction sp³ C 0.16

Formula C19H18BrN3O3

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 416.3
LogP ≤ 5 3.81
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 75.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C

InChI

InChI=1S/C19H18BrN3O3/c1-11(21-22-19(25)15-10-13(20)4-7-18(15)24)17-9-12-8-14(26-3)5-6-16(12)23(17)2/h4-10,24H,1-3H3,(H,22,25)

InChIKey

CAASQYNYHBPDKC-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 CHEMBL2206718 →
UniProt UniProt Q6GG09 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2206718”) →

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)