Binder profile

CHEMBL1337591

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C17H23N3O3

Mol. weight 317.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1337591
UniProt (similar protein): P07378
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.39 Da

LogP (Crippen) 0.85

H-bond donors 1

H-bond acceptors 4

TPSA 61.88 Å²

Rotatable bonds 4

Aromatic rings 1 / 3

Heavy atoms 23

Fraction sp³ C 0.53

Formula C17H23N3O3

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 317.4
LogP ≤ 5 0.85
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 61.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21

InChI

InChI=1S/C17H23N3O3/c1-12-3-4-15-14(11-12)16(18-13(2)21)17(22)20(15)6-5-19-7-9-23-10-8-19/h3-4,11,16H,5-10H2,1-2H3,(H,18,21)

InChIKey

KXPLUTCHIGLLEB-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
Activity: active
Binding sites: PF00162

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL1337591 →
UniProt UniProt P07378 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1337591”) →

Other binders for this protein

Quick navigation to other ligands bound to PA0552.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)