Ligand profile

ZINC97941822

Virtual-screening candidate from ZINC.

Bound to: KP13_31747 — 1,4-alpha-glucan-branching enzyme

Via homolog UniProt Q8ZPF0 Formula C₁₈H₃₉NO₃
Tanimoto 0.50
Mol. weight 317.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC97941822
UniProt (similar protein)
Q8ZPF0
Tanimoto
0.500
Target protein
KP13_31747

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.51 Da
LogP (Crippen) 2.94
H-bond donors 3
H-bond acceptors 4
TPSA 63.93 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₈H₃₉NO₃

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 63.9
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.5
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 63.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCN(CCCCCCC)C(CO)(CO)CO
InChI 
InChI=1S/C18H39NO3/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)18(15-20,16-21)17-22/h20-22H,3-17H2,1-2H3
InChIKey 
NUXAVGDXQUTYCB-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BTB
Homolog
Q8ZPF0

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_31747.

PDB 4

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

Ligand PDB entry

ZINC 40

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

Compound Similarity (Tanimoto)