Binder profile

AF3

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA2840 — ATP-dependent RNA helicase

Via homolog PDB 3ex7 UniProt P38919 AlF3
Mol. weight 83.98 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AF3
PDB
3ex7
UniProt (similar protein)
P38919
Target protein
PA2840

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 83.98 Da
LogP (Crippen) 0.88
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula AlF3

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 84.0
  • LogP ≤ 5 0.88
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
F[Al](F)F
InChI 
InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3
InChIKey 
KLZUFWVZNOTSEM-UHFFFAOYSA-K

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00270' 'PF00271

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2840.

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)