Ligand profile

ZINC181793

Virtual-screening candidate from ZINC.

Bound to: VK055_3994 — uracil DNA glycosylase superfamily protein

Via homolog UniProt Q13569 Formula C₁₀H₁₅N₃O₂
Tanimoto 0.50
Mol. weight 209.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC181793
UniProt (similar protein)
Q13569
Tanimoto
0.500
Target protein
VK055_3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.25 Da
LogP (Crippen) 0.05
H-bond donors 2
H-bond acceptors 3
TPSA 68.96 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.60
Formula C₁₀H₁₅N₃O₂

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 69.0
  • −1 ≤ LogP ≤ 5 0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 0.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cc(CN2CCCCC2)c(=O)[nH]1
InChI 
InChI=1S/C10H15N3O2/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15)
InChIKey 
RQNQTZPPHMBGFD-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)