Ligand profile

ZINC114350631

Virtual-screening candidate from ZINC.

Bound to: VK055_2638 — acetyltransferase family protein

Via homolog UniProt P13249 Formula C₁₃H₁₉N₅O₄
Tanimoto 0.53
Mol. weight 309.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC114350631
UniProt (similar protein)
P13249
Tanimoto
0.526
Target protein
VK055_2638

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.33 Da
LogP (Crippen) -0.84
H-bond donors 2
H-bond acceptors 9
TPSA 105.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₁₃H₁₉N₅O₄

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 105.8
  • −1 ≤ LogP ≤ 5 -0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.3
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 105.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N(C)C)ncnc21
InChI 
InChI=1S/C13H19N5O4/c1-17(2)11-8-12(15-5-14-11)18(6-16-8)13-10(21-3)9(20)7(4-19)22-13/h5-7,9-10,13,19-20H,4H2,1-3H3/t7-,9-,10-,13-/m1/s1
InChIKey 
IPRQAJTUSRLECG-QYVSTXNMSA-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)