Ligand profile

6N8

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

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

Via homolog PDB 5akl UniProt P34913 Formula C₂₀H₂₀N₂O
Mol. weight 304.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6N8
PDB
5akl
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.39 Da
LogP (Crippen) 4.27
H-bond donors 1
H-bond acceptors 2
TPSA 34.03 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.15
Formula C₂₀H₂₀N₂O

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 34.0
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 34.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C(CCNC(=O)n2cccc2)c3ccccc3
InChI 
InChI=1S/C20H20N2O/c23-20(22-15-7-8-16-22)21-14-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-12,15-16,19H,13-14H2,(H,21,23)
InChIKey 
HEHFNRQOOMVVBY-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)