Ligand profile

LW9

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

Bound to: VK055_0795 — NAD-dependent glycerol-3-phosphate dehydrogenasefamily protein

Via homolog PDB 6jiz UniProt D3Q3R0 Formula C₉H₂₀
Mol. weight 128.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LW9
PDB
6jiz
UniProt (similar protein)
D3Q3R0
Target protein
VK055_0795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 128.26 Da
LogP (Crippen) 3.61
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₉H₂₀

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 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 128.3
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC(CC)CC
InChI 
InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
InChIKey 
PSVQKOKKLWHNRP-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
PF21761

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_0795.

PDB 9

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)