Ligand profile

ZINC83253955

Virtual-screening candidate from ZINC.

Bound to: KP13_05554 — hypothetical protein

Via homolog UniProt Q8ZZM9 Formula C₉H₁₈O₅
Tanimoto 0.54
Mol. weight 206.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83253955
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 206.24 Da
LogP (Crippen) -0.03
H-bond donors 1
H-bond acceptors 5
TPSA 64.99 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.89
Formula C₉H₁₈O₅

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 65.0
  • −1 ≤ LogP ≤ 5 -0.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 -0.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 65.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CCOCCOCCO
InChI 
InChI=1S/C9H18O5/c1-2-14-9(11)3-5-12-7-8-13-6-4-10/h10H,2-8H2,1H3
InChIKey 
IZNHZTSKIYZKKP-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)