Ligand profile

ZINC3074813

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q01401 Formula C₁₃H₂₂O₅
Tanimoto 0.50
Mol. weight 258.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3074813
UniProt (similar protein)
Q01401
Tanimoto
0.500
Target protein
KP13_31747

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.31 Da
LogP (Crippen) 2.63
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.77
Formula C₁₃H₂₂O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.7
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.3
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCC(=O)CCCCCC(=O)O
InChI 
InChI=1S/C13H22O5/c14-11(7-3-1-5-9-12(15)16)8-4-2-6-10-13(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKey 
OETDBDZZHBMHQQ-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
SIN
Homolog
Q01401

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)