Binder profile

CHEMBL1332402

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C26H22N2O6S

Mol. weight 490.54 Da

Permeability Check

PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1332402
UniProt (similar protein): P07378
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.54 Da

LogP (Crippen) 5.25

H-bond donors 2

H-bond acceptors 6

TPSA 116.92 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 35

Fraction sp³ C 0.15

Formula C26H22N2O6S

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 1 violation

MW ≤ 500 Da 490.5
LogP ≤ 5 5.25
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 116.9

PAINS Alert

Matches PAINS filter: ene_rhod_G(7). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1C

InChI

InChI=1S/C26H22N2O6S/c1-14-5-7-18(10-16(14)3)27-23(29)13-28-24(30)22(35-26(28)33)12-19-8-9-21(34-19)20-11-17(25(31)32)6-4-15(20)2/h4-12H,13H2,1-3H3,(H,27,29)(H,31,32)/b22-12+

InChIKey

TXXAYCBWDDMQLU-WSDLNYQXSA-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 CHEMBL1332402 →
UniProt UniProt P07378 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1332402”) →

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)