Binder profile

ZINC539599

Virtual-screening candidate from ZINC.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C13H16BrNO3
Tanimoto 1.00
Mol. weight 314.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC539599
UniProt (similar protein)
P07378
Tanimoto
1.000
Target protein
PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.18 Da
LogP (Crippen) 2.66
H-bond donors 0
H-bond acceptors 3
TPSA 50.52 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.54
Formula C13H16BrNO3

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.2
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
InChI 
InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
InChIKey 
YQLYKVRHTNDWJG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1539325
Homolog
P07378

External resources

Open this ligand in third-party databases and cheminformatics tools.

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)