Ligand profile

ZINC4963404

Virtual-screening candidate from ZINC.

Bound to: VK055_2638 — acetyltransferase family protein

Via homolog UniProt P13249 Formula C₁₃H₂₀N₆O₃
Tanimoto 0.59
Mol. weight 308.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4963404
UniProt (similar protein)
P13249
Tanimoto
0.592
Target protein
VK055_2638

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.34 Da
LogP (Crippen) -1.27
H-bond donors 3
H-bond acceptors 9
TPSA 108.56 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₁₃H₂₀N₆O₃

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 108.6
  • −1 ≤ LogP ≤ 5 -1.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 -1.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 108.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O
InChI 
InChI=1S/C13H20N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20-21H,4H2,1-3H3/t7-,8-,10-,13+/m1/s1
InChIKey 
DVXGTBWBYFEERZ-PPJAJKPTSA-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)