Binder profile

CHEMBL1330464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C24H24N4O4

Mol. weight 432.48 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1330464
UniProt (similar protein): P07378
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.48 Da

LogP (Crippen) 2.46

H-bond donors 2

H-bond acceptors 5

TPSA 114.09 Å²

Rotatable bonds 5

Aromatic rings 2 / 4

Heavy atoms 32

Fraction sp³ C 0.25

Formula C24H24N4O4

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 432.5
LogP ≤ 5 2.46
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 114.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1

InChI

InChI=1S/C24H24N4O4/c1-15(2)22(30)26-18-10-6-9-17(11-18)19-12-24(32-27-19)13-20(21(25)29)28(14-24)23(31)16-7-4-3-5-8-16/h3-11,20H,1,12-14H2,2H3,(H2,25,29)(H,26,30)/t20-,24?/m1/s1

InChIKey

JLWVFXZQMVPNFD-CGHJUBPDSA-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 CHEMBL1330464 →
UniProt UniProt P07378 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1330464”) →

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)