Ligand profile

ZINC5613445

Virtual-screening candidate from ZINC.

Bound to: VK055_2601 — pyrimidine nucleotidase

Via homolog UniProt O58216 Formula C₁₅H₁₄NO₂⁺
Tanimoto 0.57
Mol. weight 240.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5613445
UniProt (similar protein)
O58216
Tanimoto
0.571
Target protein
VK055_2601

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.28 Da
LogP (Crippen) 2.06
H-bond donors 0
H-bond acceptors 2
TPSA 38.02 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.13
Formula C₁₅H₁₄NO₂⁺

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 38.0
  • −1 ≤ LogP ≤ 5 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChI 
InChI=1S/C15H14NO2/c1-12(17)13-7-9-16(10-8-13)11-15(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3/q+1
InChIKey 
XAZYKVRWRBSGRC-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
AC0
Homolog
O58216

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_2601.

PDB 6

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)