Ligand profile

8AC

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

Bound to: VK055_1728 — dethiobiotin synthase

Via homolog PDB 3mle UniProt O24872 Formula C₈H₁₇NO₂
Mol. weight 159.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8AC
PDB
3mle
UniProt (similar protein)
O24872
Target protein
VK055_1728

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 159.23 Da
LogP (Crippen) 1.37
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.88
Formula C₈H₁₇NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 159.2
  • LogP ≤ 5 1.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCCC(=O)O)CCCN
InChI 
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
InChIKey 
UQXNEWQGGVUVQA-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
PF13500

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_1728.

PDB 8

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)