Ligand profile

ZINC2539249

Virtual-screening candidate from ZINC.

Bound to: KP13_03363 — Enolase-phosphatase E1

Via homolog UniProt Q9UHY7 Formula C₉H₁₉O₄P
Tanimoto 0.62
Mol. weight 222.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2539249
UniProt (similar protein)
Q9UHY7
Tanimoto
0.621
Target protein
KP13_03363

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.22 Da
LogP (Crippen) 2.62
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.89
Formula C₉H₁₉O₄P

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 52.6
  • −1 ≤ LogP ≤ 5 2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 2.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)CP(=O)(OC)OC
InChI 
InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKey 
LQZCYXCHWNQBKX-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)