Ligand profile

BJ8

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

Bound to: KP13_01754 — 2-hydroxyglutaryl-CoA dehydratase

Via homolog PDB 6eno UniProt Q3AET9 Formula Fe₈S₉
Mol. weight 735.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BJ8
PDB
6eno
UniProt (similar protein)
Q3AET9
Target protein
KP13_01754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 735.36 Da
LogP (Crippen) 5.81
H-bond donors 0
H-bond acceptors 1
TPSA 0.00 Ų
Rotatable bonds 2
Aromatic rings 0 / 12
Heavy atoms 17
Fraction sp³ C 0.00
Formula Fe₈S₉

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 5.81
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 735.4
  • LogP ≤ 5 5.81
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
InChI 
InChI=1S/8Fe.9S
InChIKey 
CSVVAMDLRWBOEA-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
PF06050

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_01754.

PDB 3

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

Ligand PDB entry

ZINC 4

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

Compound Similarity (Tanimoto)