Ligand profile

ZINC53683257

Virtual-screening candidate from ZINC.

Bound to: VK055_1723 — sulfatase family protein

Via homolog UniProt Q7DD94 Formula C₁₇H₃₆N₂O₂
Tanimoto 0.52
Mol. weight 300.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC53683257
UniProt (similar protein)
Q7DD94
Tanimoto
0.516
Target protein
VK055_1723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.49 Da
LogP (Crippen) 3.99
H-bond donors 1
H-bond acceptors 2
TPSA 52.16 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.94
Formula C₁₇H₃₆N₂O₂

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 52.2
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.5
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 52.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChI 
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)
InChIKey 
JNGWKQJZIUZUPR-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
DDQ
Homolog
Q7DD94

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_1723.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 30

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)