Ligand profile

BEF

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

Bound to: HT085_RS00385 — HAD-IA family hydrolase

Via homolog PDB 2wfa UniProt P71447 Formula BeF₃⁻
Mol. weight 66.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BEF
PDB
2wfa
UniProt (similar protein)
P71447
Target protein
HT085_RS00385

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.

  • TPSA ≤ 90 Ų 0.0
  • −1 ≤ LogP ≤ 5 0.88
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, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00702

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00385.

PDB 9

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

Ligand PDB entry

ZINC 17

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

Compound Similarity (Tanimoto)