Ligand profile

QGT

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

Bound to: KP13_03324 — Apolipoprotein N-acyltransferase

Via homolog PDB 8aq2 UniProt Q9ZI86 Formula C₁₄H₂₉NS
Mol. weight 243.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QGT
PDB
8aq2
UniProt (similar protein)
Q9ZI86
Target protein
KP13_03324

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.46 Da
LogP (Crippen) 4.84
H-bond donors 1
H-bond acceptors 1
TPSA 12.03 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.93
Formula C₁₄H₂₉NS

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 12.0
  • −1 ≤ LogP ≤ 5 4.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.5
  • LogP ≤ 5 4.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCNC=S
InChI 
InChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16/h14H,2-13H2,1H3,(H,15,16)
InChIKey 
QJLABHJQAGUEGP-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
PF00795' 'PF20154

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_03324.

PDB 11

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)