Ligand profile

ZINC116852907

Virtual-screening candidate from ZINC.

Bound to: KP13_03363 — Enolase-phosphatase E1

Via homolog UniProt Q9UHY7 Formula C₁₅H₂₈O₂
Tanimoto 0.54
Mol. weight 240.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116852907
UniProt (similar protein)
Q9UHY7
Tanimoto
0.538
Target protein
KP13_03363

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.39 Da
LogP (Crippen) 4.46
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.87
Formula C₁₅H₂₈O₂

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 34.1
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.4
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)CC(=O)CCCCCC
InChI 
InChI=1S/C15H28O2/c1-3-5-7-9-11-14(16)13-15(17)12-10-8-6-4-2/h3-13H2,1-2H3
InChIKey 
OTSFAPUOIOQRCE-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
HPO
Homolog
Q9UHY7

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_03363.

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)