Ligand profile

HEX

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

Bound to: KP13_02140 — Outer membrane pore protein E

Via homolog PDB 2xe5 UniProt Q9K597 Formula C₆H₁₄
Mol. weight 86.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HEX
PDB
2xe5
UniProt (similar protein)
Q9K597
Target protein
KP13_02140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 86.18 Da
LogP (Crippen) 2.59
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₆H₁₄

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 0.0
  • −1 ≤ LogP ≤ 5 2.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 86.2
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC
InChI 
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKey 
VLKZOEOYAKHREP-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
PF00267

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_02140.

PDB 14

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)