Binder profile

FES

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

Bound to: PA2516 — toluate 1,2-dioxygenase electron transfer subunit

Via homolog PDB 5ogx UniProt A0A076MZ01 Fe2S2
Mol. weight 175.82 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FES
PDB
5ogx
UniProt (similar protein)
A0A076MZ01
Target protein
PA2516

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 175.82 Da
LogP (Crippen) 1.29
H-bond donors 0
H-bond acceptors 2
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 4
Fraction sp³ C 0.00
Formula Fe2S2

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 175.8
  • LogP ≤ 5 1.29
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
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 
S1[Fe]S[Fe]1
InChI 
InChI=1S/2Fe.2S
InChIKey 
NIXDOXVAJZFRNF-UHFFFAOYSA-N

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
PF00111

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2516.

PDB 6

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)