Ligand profile

FSO

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

Bound to: KP13_04231 — Hydroxylamine reductase

Via homolog PDB 1e2u UniProt P31101 Formula Fe₄O₃S₃
Mol. weight 367.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FSO
PDB
1e2u
UniProt (similar protein)
P31101
Target protein
KP13_04231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.58 Da
LogP (Crippen) 0.43
H-bond donors 0
H-bond acceptors 5
TPSA 27.69 Ų
Rotatable bonds 0
Aromatic rings 0 / 3
Heavy atoms 10
Fraction sp³ C 0.00
Formula Fe₄O₃S₃

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 27.7
  • −1 ≤ LogP ≤ 5 0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.6
  • LogP ≤ 5 0.43
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 27.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O1[Fe]O[Fe]2(O[Fe]3[S@@+]2[Fe]1S3)[S-]
InChI 
InChI=1S/4Fe.3O.3S/q;;;;;;;;-1;+1
InChIKey 
JQPFOUXUGPAEOB-UHFFFAOYSA-N

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
PF03063

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04231.

PDB 1

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

Ligand PDB entry