Binder profile

CHEMBL1911372

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA5549 — glucosamine--fructose-6-phosphate aminotransferase

Via homolog UniProt Q06210 C5H9BrN2O3
pchembl 6.82
Mol. weight 225.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911372
UniProt (similar protein)
Q06210
pchembl
6.820
Target protein
PA5549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.04 Da
LogP (Crippen) -1.09
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.60
Formula C5H9BrN2O3

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 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 225.0
  • LogP ≤ 5 -1.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CNC(=O)CBr)C(=O)O
InChI 
InChI=1S/C5H9BrN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKey 
TXNAFLOXAUKSGT-VKHMYHEASA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF13522

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5549.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)