Binder profile

ZINC196523

Virtual-screening candidate from ZINC.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt Q4GZG4 C13H12BrNO2
Tanimoto 1.00
Mol. weight 294.15 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC196523
UniProt (similar protein)
Q4GZG4
Tanimoto
1.000
Target protein
PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.15 Da
LogP (Crippen) 2.99
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 1
Aromatic rings 1 / 3
Heavy atoms 17
Fraction sp³ C 0.31
Formula C13H12BrNO2

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 294.1
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 49.3
PAINS Alert

Matches PAINS filter: anil_alk_ene(51). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21
InChI 
InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)/t8-,9+,12+/m0/s1
InChIKey 
REGZZMYIDMVSBE-YGOYTEALSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL201289
Homolog
Q4GZG4

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)