Ligand profile

TNE

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

Bound to: KP13_03396 — 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase

Via homolog PDB 1xhl UniProt Q19774 Formula C₈H₁₃NO
Mol. weight 139.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TNE
PDB
1xhl
UniProt (similar protein)
Q19774
Target protein
KP13_03396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 139.20 Da
LogP (Crippen) 0.81
H-bond donors 0
H-bond acceptors 2
TPSA 20.31 Ų
Rotatable bonds 0
Aromatic rings 0 / 2
Heavy atoms 10
Fraction sp³ C 0.88
Formula C₈H₁₃NO

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 20.3
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 139.2
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1[C@H]2CC[C@@H]1CC(=O)C2
InChI 
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
InChIKey 
QQXLDOJGLXJCSE-KNVOCYPGSA-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
PF13561

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03396.

PDB 6

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)