Ligand profile

ZINC4991083

Virtual-screening candidate from ZINC.

Bound to: VK055_0566 — putative acyltransferase

Via homolog UniProt Q9KL03 Formula C₂₀H₄₃N₅O₂
Tanimoto 0.55
Mol. weight 385.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4991083
UniProt (similar protein)
Q9KL03
Tanimoto
0.548
Target protein
VK055_0566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.60 Da
LogP (Crippen) 1.41
H-bond donors 5
H-bond acceptors 5
TPSA 122.27 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.90
Formula C₂₀H₄₃N₅O₂

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 122.3
  • −1 ≤ LogP ≤ 5 1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.6
  • LogP ≤ 5 1.41
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 122.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC(=O)NCCCCCCNCCCCCCNC(=O)CCCN
InChI 
InChI=1S/C20H43N5O2/c21-13-9-11-19(26)24-17-7-3-1-5-15-23-16-6-2-4-8-18-25-20(27)12-10-14-22/h23H,1-18,21-22H2,(H,24,26)(H,25,27)
InChIKey 
UZFYQHVFCHBRDM-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_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)