Ligand profile

ZINC19371704

Virtual-screening candidate from ZINC.

Bound to: VK055_4704 — phospholipase/Carboxylesterase family protein

Via homolog UniProt Q3J2V1 Formula C₁₂H₂₆N₂O₆S₂
Tanimoto 0.70
Mol. weight 358.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19371704
UniProt (similar protein)
Q3J2V1
Tanimoto
0.696
Target protein
VK055_4704

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.48 Da
LogP (Crippen) -0.06
H-bond donors 2
H-bond acceptors 6
TPSA 115.22 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₂H₂₆N₂O₆S₂

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 115.2
  • −1 ≤ LogP ≤ 5 -0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 -0.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 115.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCCCN1CCN(CCCCS(=O)(=O)O)CC1
InChI 
InChI=1S/C12H26N2O6S2/c15-21(16,17)11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-22(18,19)20/h1-12H2,(H,15,16,17)(H,18,19,20)
InChIKey 
OBCXLYATNJKYMT-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
PIN
Homolog
Q3J2V1

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_4704.

PDB 3

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)