Ligand profile

FS5

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

Bound to: HT085_RS00185 — tRNA (N6-isopentenyl adenosine(37)-C2)-methylthiotransferase MiaB

Via homolog PDB 4jc0 UniProt Q9X2H6 Formula Fe₈S₁₃
Mol. weight 863.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FS5
PDB
4jc0
UniProt (similar protein)
Q9X2H6
Target protein
HT085_RS00185

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 863.63 Da
LogP (Crippen) 8.41
H-bond donors 0
H-bond acceptors 5
TPSA 0.00 Ų
Rotatable bonds 6
Aromatic rings 0 / 12
Heavy atoms 21
Fraction sp³ C 0.00
Formula Fe₈S₁₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 8.41
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 863.6
  • LogP ≤ 5 8.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
InChI 
InChI=1S/8Fe.H2S5.8S/c;;;;;;;;1-3-5-4-2;;;;;;;;/h;;;;;;;;1-2H;;;;;;;;/q;;;;;;2*+1;;;;;;;;;/p-2
InChIKey 
FDJYKHODDMRQJF-UHFFFAOYSA-L

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
PF00919' 'PF04055

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_RS00185.

PDB 1

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)