Ligand profile

KKN

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

Bound to: VK055_0961 — 3-oxoadipate enol-lactonase

Via homolog PDB 5dnu UniProt A0A0M3PN85 Formula C₈H₆O₃
Mol. weight 150.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KKN
PDB
5dnu
UniProt (similar protein)
A0A0M3PN85
Target protein
VK055_0961

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 150.13 Da
LogP (Crippen) 1.65
H-bond donors 0
H-bond acceptors 3
TPSA 43.35 Ų
Rotatable bonds 0
Aromatic rings 0 / 2
Heavy atoms 11
Fraction sp³ C 0.12
Formula C₈H₆O₃

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 43.4
  • −1 ≤ LogP ≤ 5 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 150.1
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C2C=COC=C2OC1=O
InChI 
InChI=1S/C8H6O3/c1-5-6-2-3-10-4-7(6)11-8(5)9/h2-4H,1H3
InChIKey 
JUTMAMXOAOYKHT-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
PF12697

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_0961.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)