Ligand profile

ONT

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

Bound to: KP13_04463 — Putative ABC transporter periplasmic-binding protein

Via homolog PDB 6ye0 UniProt P31133 Formula C₆H₁₅NO₂
Mol. weight 133.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ONT
PDB
6ye0
UniProt (similar protein)
P31133
Target protein
KP13_04463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 133.19 Da
LogP (Crippen) -0.00
H-bond donors 1
H-bond acceptors 3
TPSA 44.48 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₆H₁₅NO₂

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 44.5
  • −1 ≤ LogP ≤ 5 -0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 133.2
  • LogP ≤ 5 -0.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 44.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](COCCOC)N
InChI 
InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m0/s1
InChIKey 
CMXIILNXYHCYPP-LURJTMIESA-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
PF13416

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_04463.

PDB 10

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)