Ligand profile

ZINC1728397

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q01401 Formula C₉H₁₅NO₆
Tanimoto 0.53
Mol. weight 233.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1728397
UniProt (similar protein)
Q01401
Tanimoto
0.533
Target protein
KP13_31747

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.22 Da
LogP (Crippen) -0.29
H-bond donors 3
H-bond acceptors 4
TPSA 115.14 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₅NO₆

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 115.1
  • −1 ≤ LogP ≤ 5 -0.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 -0.29
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCN(CCC(=O)O)CCC(=O)O
InChI 
InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey 
IWTIBPIVCKUAHK-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)