Ligand profile

SH6

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

Bound to: VK055_2590 — lipoate-protein ligase A

Via homolog PDB 5idh UniProt Q830N7 Formula C₈H₁₅BrO₂
Mol. weight 223.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SH6
PDB
5idh
UniProt (similar protein)
Q830N7
Target protein
VK055_2590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.11 Da
LogP (Crippen) 2.81
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.88
Formula C₈H₁₅BrO₂

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 37.3
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.1
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCCC(=O)O)CCCBr
InChI 
InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
InChIKey 
BKJFDZSBZWHRNH-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
PF10437' 'PF21948

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2590.

PDB 5

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)