Ligand profile

HL4

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

Bound to: KP13_05543 — putative lactonase

Via homolog PDB 6n9q UniProt A0A023DFE8 Formula C₈H₁₃NO₃
Mol. weight 171.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HL4
PDB
6n9q
UniProt (similar protein)
A0A023DFE8
Target protein
KP13_05543

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 171.20 Da
LogP (Crippen) 0.22
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 0.75
Formula C₈H₁₃NO₃

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 0.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 171.2
  • LogP ≤ 5 0.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)N[C@H]1CCOC1=O
InChI 
InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey 
VFFNZZXXTGXBOG-LURJTMIESA-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
PF00753

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05543.

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)