Ligand profile

ZINC117551598

Virtual-screening candidate from ZINC.

Bound to: VK055_2601 — pyrimidine nucleotidase

Via homolog UniProt O58216 Formula C₁₆H₁₅NO₂
Tanimoto 0.58
Mol. weight 253.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC117551598
UniProt (similar protein)
O58216
Tanimoto
0.577
Target protein
VK055_2601

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.30 Da
LogP (Crippen) 3.57
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.12
Formula C₁₆H₁₅NO₂

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 37.4
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.3
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1ccc(N(C(C)=O)c2ccccc2)cc1
InChI 
InChI=1S/C16H15NO2/c1-12(18)14-8-10-16(11-9-14)17(13(2)19)15-6-4-3-5-7-15/h3-11H,1-2H3
InChIKey 
QBCRMEBJZKZAGS-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)