Ligand profile

OE1

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5alf UniProt P34913 Formula C₁₉H₂₃N₃O₂S
Mol. weight 357.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OE1
PDB
5alf
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.48 Da
LogP (Crippen) 4.04
H-bond donors 1
H-bond acceptors 3
TPSA 66.06 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.32
Formula C₁₉H₂₃N₃O₂S

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 66.1
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.5
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 66.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3
InChI 
InChI=1S/C19H23N3O2S/c1-3-12-22(13-4-2)25(23,24)16-10-11-17-18(14-16)21-19(20-17)15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,21)
InChIKey 
PFITZESRTBQCHT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

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_0681.

PDB 98

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

Ligand PDB entry

ChEMBL 100

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)