Ligand profile

ZINC4825172

Virtual-screening candidate from ZINC.

Bound to: VK055_2638 — acetyltransferase family protein

Via homolog UniProt P13249 Formula C₂₂H₂₈N₈O₅
Tanimoto 0.54
Mol. weight 484.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4825172
UniProt (similar protein)
P13249
Tanimoto
0.540
Target protein
VK055_2638

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.52 Da
LogP (Crippen) -1.78
H-bond donors 6
H-bond acceptors 11
TPSA 203.53 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.41
Formula C₂₂H₂₈N₈O₅

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 203.5
  • −1 ≤ LogP ≤ 5 -1.78
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 484.5
  • LogP ≤ 5 -1.78
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 203.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChI 
InChI=1S/C22H28N8O5/c1-11(28-21(34)13(23)7-12-5-3-2-4-6-12)20(33)29-15-14(8-31)35-22(17(15)32)30-10-27-16-18(24)25-9-26-19(16)30/h2-6,9-11,13-15,17,22,31-32H,7-8,23H2,1H3,(H,28,34)(H,29,33)(H2,24,25,26)/t11-,13-,14+,15-,17-,22+/m1/s1
InChIKey 
WZBDAPCJMJWCPA-OWMJJKSOSA-N

Provenance

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

Method
LigQ nearest_k
Query
VQ1
Homolog
P13249

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_2638.

PDB 1

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)