Ligand profile

MYR

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

Bound to: VK055_4847 — NADH:ubiquinone oxidoreductase, membrane subunitL

Via homolog PDB 6zkb UniProt O78756 Formula C₁₄H₂₈O₂
Mol. weight 228.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MYR
PDB
6zkb
UniProt (similar protein)
O78756
Target protein
VK055_4847

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.38 Da
LogP (Crippen) 4.77
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.4
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)O
InChI 
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKey 
TUNFSRHWOTWDNC-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
PF00361' 'PF06455

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_4847.

PDB 27

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)