Ligand profile

HTF

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

Bound to: VK055_2292 — bacterial regulatory, luxR family protein

Via homolog PDB 3qp2 UniProt D3W065 Formula C₁₂H₂₁NO₃
Mol. weight 227.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HTF
PDB
3qp2
UniProt (similar protein)
D3W065
Target protein
VK055_2292

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.30 Da
LogP (Crippen) 1.78
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.83
Formula C₁₂H₂₁NO₃

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 55.4
  • −1 ≤ LogP ≤ 5 1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 1.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)N[C@H]1CCOC1=O
InChI 
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey 
JKEJEOJPJVRHMQ-JTQLQIEISA-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
PF03472

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_2292.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)