Ligand profile

ZINC795230

Virtual-screening candidate from ZINC.

Bound to: VK055_3288 — alpha/beta hydrolase fold-3 domain protein

Via homolog UniProt P71668 Formula C₁₂H₁₈N₄O₃S
Tanimoto 0.82
Mol. weight 298.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC795230
UniProt (similar protein)
P71668
Tanimoto
0.816
Target protein
VK055_3288

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.37 Da
LogP (Crippen) 1.36
H-bond donors 0
H-bond acceptors 7
TPSA 67.79 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.75
Formula C₁₂H₁₈N₄O₃S

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 67.8
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.4
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 67.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1
InChI 
InChI=1S/C12H18N4O3S/c17-12(16-6-8-18-9-7-16)19-11-10(13-20-14-11)15-4-2-1-3-5-15/h1-9H2
InChIKey 
XAWUWPUYJUOUOF-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
CHEMBL1085857
Homolog
P71668

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_3288.

PDB 3

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)