Ligand profile

LFA

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

Bound to: VK055_0268 — yceI-like domain protein

Via homolog PDB 5w17 UniProt Q0PB90 Formula C₂₀H₄₂
Mol. weight 282.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LFA
PDB
5w17
UniProt (similar protein)
Q0PB90
Target protein
VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.56 Da
LogP (Crippen) 8.05
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₂₀H₄₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 8.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 282.6
  • LogP ≤ 5 8.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCCCC
InChI 
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey 
CBFCDTFDPHXCNY-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
PF04264

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_0268.

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)