Binder profile

CHEMBL1594861

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt Q4GZG4 C18H14O6

Mol. weight 326.30 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1594861
UniProt (similar protein): Q4GZG4
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.30 Da

LogP (Crippen) 3.15

H-bond donors 1

H-bond acceptors 5

TPSA 89.88 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 24

Fraction sp³ C 0.22

Formula C18H14O6

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 326.3
LogP ≤ 5 3.15
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 89.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1

InChI

InChI=1S/C18H14O6/c19-17(20)15-7-5-11(23-15)9-22-10-4-6-13-12-2-1-3-14(12)18(21)24-16(13)8-10/h4-8H,1-3,9H2,(H,19,20)

InChIKey

YDSZVOWSROECBP-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 CHEMBL1594861 →
UniProt UniProt Q4GZG4 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1594861”) →

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)