Ligand profile

1QW

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

Bound to: VK055_5134 — alpha/beta hydrolase family protein

Via homolog PDB 4ke6 UniProt P82597 Formula C₁₅H₃₀O₄
Mol. weight 274.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1QW
PDB
4ke6
UniProt (similar protein)
P82597
Target protein
VK055_5134

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.40 Da
LogP (Crippen) 2.80
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.93
Formula C₁₅H₃₀O₄

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 66.8
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)OC[C@@H](CO)O
InChI 
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
InChIKey 
ARIWANIATODDMH-CQSZACIVSA-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
PF12146

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_5134.

PDB 4

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)