Ligand profile

ZINC169723055

Virtual-screening candidate from ZINC.

Bound to: VK055_0566 — putative acyltransferase

Via homolog UniProt Q9KL03 Formula C₁₀H₂₄N₆
Tanimoto 0.54
Mol. weight 228.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169723055
UniProt (similar protein)
Q9KL03
Tanimoto
0.542
Target protein
VK055_0566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.34 Da
LogP (Crippen) 1.00
H-bond donors 3
H-bond acceptors 4
TPSA 98.84 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₀H₂₄N₆

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 98.8
  • −1 ≤ LogP ≤ 5 1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 1.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 98.8
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[N-]=[N+]=NCCCNCCCCNCCCN
InChI 
InChI=1S/C10H24N6/c11-5-3-8-13-6-1-2-7-14-9-4-10-15-16-12/h13-14H,1-11H2
InChIKey 
BRVBXDAHULNPBH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
SPD
Homolog
Q9KL03

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_0566.

PDB 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)