Ligand profile

ZINC83254085

Virtual-screening candidate from ZINC.

Bound to: KP13_00137 — Zinc-type alcohol dehydrogenase-like protein

Via homolog UniProt Q46UZ9 Formula C₁₅H₃₀O₉
Tanimoto 0.58
Mol. weight 354.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83254085
UniProt (similar protein)
Q46UZ9
Tanimoto
0.579
Target protein
KP13_00137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.40 Da
LogP (Crippen) -0.45
H-bond donors 2
H-bond acceptors 8
TPSA 112.91 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.93
Formula C₁₅H₃₀O₉

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 112.9
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C15H30O9/c16-2-4-20-6-8-22-10-12-24-14-13-23-11-9-21-7-5-19-3-1-15(17)18/h16H,1-14H2,(H,17,18)
InChIKey 
LGLHJMFNIHYJBM-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
P6G
Homolog
Q46UZ9

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_00137.

PDB 6

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)