Binder profile

CHEMBL1459778

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C31H30N4O4

Mol. weight 522.61 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1459778
UniProt (similar protein): P07378
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 522.61 Da

LogP (Crippen) 3.98

H-bond donors 2

H-bond acceptors 5

TPSA 114.09 Å²

Rotatable bonds 7

Aromatic rings 3 / 5

Heavy atoms 39

Fraction sp³ C 0.23

Formula C31H30N4O4

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 522.6
LogP ≤ 5 3.98
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 7
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)C(c2ccccc2)c2ccccc2)C3)c1

InChI

InChI=1S/C31H30N4O4/c1-20(2)29(37)33-24-15-9-14-23(16-24)25-17-31(39-34-25)18-26(28(32)36)35(19-31)30(38)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-16,26-27H,1,17-19H2,2H3,(H2,32,36)(H,33,37)/t26-,31?/m1/s1

InChIKey

QRKKRZLARXFWKP-SYQKMTEESA-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 CHEMBL1459778 →
UniProt UniProt P07378 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1459778”) →

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)