Ligand profile

ZINC83253927

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0H2US38 Formula C₁₇H₃₆O₈S
Tanimoto 0.52
Mol. weight 400.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83253927
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 400.53 Da
LogP (Crippen) 0.68
H-bond donors 1
H-bond acceptors 9
TPSA 73.84 Ų
Rotatable bonds 23
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 1.00
Formula C₁₇H₃₆O₈S

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 73.8
  • −1 ≤ LogP ≤ 5 0.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.5
  • LogP ≤ 5 0.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 73.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C17H36O8S/c1-18-2-3-19-4-5-20-6-7-21-8-9-22-10-11-23-12-13-24-14-15-25-16-17-26/h26H,2-17H2,1H3
InChIKey 
LWTPDVASPXFETP-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)