Ligand profile

ZINC100967545

Virtual-screening candidate from ZINC.

Bound to: VK055_0566 — putative acyltransferase

Via homolog UniProt Q9KL03 Formula C₁₆H₃₆N₂
Tanimoto 0.52
Mol. weight 256.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100967545
UniProt (similar protein)
Q9KL03
Tanimoto
0.524
Target protein
VK055_0566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.48 Da
LogP (Crippen) 4.24
H-bond donors 2
H-bond acceptors 2
TPSA 38.05 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₁₆H₃₆N₂

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 38.0
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCNCCN
InChI 
InChI=1S/C16H36N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h18H,2-17H2,1H3
InChIKey 
QIBKKTQVKFEWCH-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)