Binder profile

CHEMBL1305050

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C26H18FN3O4S

Mol. weight 487.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1305050
UniProt (similar protein): P07378
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.51 Da

LogP (Crippen) 5.41

H-bond donors 2

H-bond acceptors 6

TPSA 101.41 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 35

Fraction sp³ C 0.08

Formula C26H18FN3O4S

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 487.5
LogP ≤ 5 5.41
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 101.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1

InChI

InChI=1S/C26H18FN3O4S/c27-18-9-5-15(6-10-18)23-29-24-20(13-17-3-1-2-4-21(17)34-24)25(30-23)35-14-22(31)28-19-11-7-16(8-12-19)26(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)

InChIKey

GAJGRWLEDSRNII-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 CHEMBL1305050 →
UniProt UniProt P07378 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1305050”) →

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)