Ligand profile

CHEMBL1911372

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3341 — glutamine-fructose-6-phosphate transaminase

Via homolog UniProt Q06210 Formula C₅H₉BrN₂O₃
pchembl 6.82 ~151.4 nM
Mol. weight 225.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1911372
UniProt (similar protein)
Q06210
pchembl
6.820 (~151.4 nM)
Target protein
VK055_3341

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.

  • TPSA ≤ 90 Ų 92.4
  • −1 ≤ LogP ≤ 5 -1.09
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to VK055_3341.

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)