Binder profile

BEF

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

Bound to: PA4776 — two-component regulator system response regulator PmrA

Via homolog PDB 4s04 UniProt A0A0R4I965 BeF3-
Mol. weight 66.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BEF
PDB
4s04
UniProt (similar protein)
A0A0R4I965
Target protein
PA4776

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 66.01 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 BeF3-

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 66.0
  • 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 
[Be-](F)(F)F
InChI 
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3
InChIKey 
OGIAHMCCNXDTIE-UHFFFAOYSA-K

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00072

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4776.

PDB 1

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

Ligand PDB entry