Ligand profile

ZINC96503366

Virtual-screening candidate from ZINC.

Bound to: VK055_3140 — magnesium-dependent DNase

Via homolog UniProt P39408 Formula C₁₉H₃₆O₉
Tanimoto 0.58
Mol. weight 408.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96503366
UniProt (similar protein)
P39408
Tanimoto
0.579
Target protein
VK055_3140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.49 Da
LogP (Crippen) -0.26
H-bond donors 1
H-bond acceptors 9
TPSA 94.07 Ų
Rotatable bonds 24
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.89
Formula C₁₉H₃₆O₉

Drug-likeness

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

Permeability proxy Check

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 94.1
  • −1 ≤ LogP ≤ 5 -0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 -0.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 94.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C19H36O9/c1-2-4-21-6-8-23-10-12-25-14-16-27-18-19-28-17-15-26-13-11-24-9-7-22-5-3-20/h1,20H,3-19H2
InChIKey 
SDOHHKOXBMTMMG-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
P33
Homolog
P39408

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_3140.

PDB 1

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)