Binder profile

F3S

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

Bound to: PA0364 — oxidoreductase

Via homolog PDB 6a2u UniProt Q8GQE7 Fe3S4
Mol. weight 295.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F3S
PDB
6a2u
UniProt (similar protein)
Q8GQE7
Target protein
PA0364

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.80 Da
LogP (Crippen) 2.59
H-bond donors 0
H-bond acceptors 3
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 3
Heavy atoms 7
Fraction sp³ C 0.00
Formula Fe3S4

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 295.8
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
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]2S[Fe]3[S]2[Fe]1S3
InChI 
InChI=1S/3Fe.4S
InChIKey 
FCXHZBQOKRZXKS-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
PF00732

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0364.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)