Ligand profile

ZINC1734749

Virtual-screening candidate from ZINC.

Bound to: VK055_3994 — uracil DNA glycosylase superfamily protein

Via homolog UniProt Q13569 Formula C₁₂H₁₂N₂O₂
Tanimoto 0.52
Mol. weight 216.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1734749
UniProt (similar protein)
Q13569
Tanimoto
0.515
Target protein
VK055_3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.24 Da
LogP (Crippen) 0.85
H-bond donors 2
H-bond acceptors 2
TPSA 65.72 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.17
Formula C₁₂H₁₂N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 65.7
  • −1 ≤ LogP ≤ 5 0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 0.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cc(CCc2ccccc2)c(=O)[nH]1
InChI 
InChI=1S/C12H12N2O2/c15-11-10(8-13-12(16)14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,14,15,16)
InChIKey 
JIXBEKSHVUECRD-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
HMU
Homolog
Q13569

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_3994.

PDB 2

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)