Ligand profile

ZINC2575038

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0C5GWS2 Formula C₁₀H₂₃NO₃
Tanimoto 0.62
Mol. weight 205.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2575038
UniProt (similar protein)
A0A0C5GWS2
Tanimoto
0.625
Target protein
KP13_31747

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.30 Da
LogP (Crippen) 0.00
H-bond donors 4
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₁₀H₂₃NO₃

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 86.7
  • −1 ≤ LogP ≤ 5 0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.3
  • LogP ≤ 5 0.00
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(CCCO)(CCCO)CCCO
InChI 
InChI=1S/C10H23NO3/c11-10(4-1-7-12,5-2-8-13)6-3-9-14/h12-14H,1-9,11H2
InChIKey 
HACQKMWYOKGLET-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
TAM
Homolog
A0A0C5GWS2

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)