Ligand profile

ZINC1650371

Virtual-screening candidate from ZINC.

Bound to: VK055_0743 — acetyltransferase family protein

Via homolog UniProt Q9KL03 Formula C₁₁H₂₃N₃O₂
Tanimoto 0.79
Mol. weight 229.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1650371
UniProt (similar protein)
Q9KL03
Tanimoto
0.792
Target protein
VK055_0743

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.32 Da
LogP (Crippen) 0.02
H-bond donors 3
H-bond acceptors 3
TPSA 70.23 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.82
Formula C₁₁H₂₃N₃O₂

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 70.2
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.3
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCCCCNCCCNC(C)=O
InChI 
InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)
InChIKey 
BKCVMAZDKFQPHB-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
HLG
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_0743.

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)