Ligand profile

ZINC143705779

Virtual-screening candidate from ZINC.

Bound to: KP13_02476 — PTS system protein, mannose/fructose/sorbose family, IIA component

Via homolog UniProt A0A0H2US38 Formula C₁₉H₄₁NO₁₀
Tanimoto 0.52
Mol. weight 443.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC143705779
UniProt (similar protein)
A0A0H2US38
Tanimoto
0.524
Target protein
KP13_02476

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.53 Da
LogP (Crippen) -0.34
H-bond donors 1
H-bond acceptors 11
TPSA 118.32 Ų
Rotatable bonds 27
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 1.00
Formula C₁₉H₄₁NO₁₀

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 118.3
  • −1 ≤ LogP ≤ 5 -0.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 443.5
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 118.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCON
InChI 
InChI=1S/C19H41NO10/c1-21-2-3-22-4-5-23-6-7-24-8-9-25-10-11-26-12-13-27-14-15-28-16-17-29-18-19-30-20/h2-20H2,1H3
InChIKey 
NOOFTGGHALAEJP-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
15P
Homolog
A0A0H2US38

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_02476.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)