Ligand profile

ZINC116078620

Virtual-screening candidate from ZINC.

Bound to: KP13_05554 — hypothetical protein

Via homolog UniProt Q8ZZM9 Formula C₁₀H₂₀O₆
Tanimoto 0.54
Mol. weight 236.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116078620
UniProt (similar protein)
Q8ZZM9
Tanimoto
0.538
Target protein
KP13_05554

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.26 Da
LogP (Crippen) -0.41
H-bond donors 1
H-bond acceptors 6
TPSA 74.22 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.90
Formula C₁₀H₂₀O₆

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 74.2
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 74.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)COCCOCCOCCO
InChI 
InChI=1S/C10H20O6/c1-2-16-10(12)9-15-8-7-14-6-5-13-4-3-11/h11H,2-9H2,1H3
InChIKey 
PBLJUNKNKQCNPA-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
PE4
Homolog
Q8ZZM9

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_05554.

PDB 2

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)