Ligand profile

ZINC22577051

Virtual-screening candidate from ZINC.

Bound to: VK055_4141 — ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family protein

Via homolog UniProt Q9HWJ1 Formula C₂₀H₂₈N₆O₂
Tanimoto 0.50
Mol. weight 384.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22577051
UniProt (similar protein)
Q9HWJ1
Tanimoto
0.500
Target protein
VK055_4141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.48 Da
LogP (Crippen) 0.19
H-bond donors 6
H-bond acceptors 6
TPSA 134.30 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.30
Formula C₂₀H₂₈N₆O₂

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 134.3
  • −1 ≤ LogP ≤ 5 0.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 0.19
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 134.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1C(=O)NCCNCCNCCNC(=O)c1ccccc1N
InChI 
InChI=1S/C20H28N6O2/c21-17-7-3-1-5-15(17)19(27)25-13-11-23-9-10-24-12-14-26-20(28)16-6-2-4-8-18(16)22/h1-8,23-24H,9-14,21-22H2,(H,25,27)(H,26,28)
InChIKey 
CGXREWHIJMHERE-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
61M
Homolog
Q9HWJ1

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_4141.

PDB 1

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)