Ligand profile

ZINC134025

Virtual-screening candidate from ZINC.

Bound to: VK055_5051 — exonuclease I, 3' -- 5' specific deoxyribophosphodiesterase

Via homolog UniProt P04995 Formula C₁₀H₁₁NO₄
Tanimoto 0.51
Mol. weight 209.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC134025
UniProt (similar protein)
P04995
Tanimoto
0.511
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.20 Da
LogP (Crippen) 1.35
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.20
Formula C₁₀H₁₁NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(C)=O)c(C(=O)O)c1
InChI 
InChI=1S/C10H11NO4/c1-6(12)11-9-4-3-7(15-2)5-8(9)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey 
PNPVAHPGYGAYIP-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
CF1
Homolog
P04995

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_5051.

PDB 2

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)