Ligand profile

ZINC44963221

Virtual-screening candidate from ZINC.

Bound to: KP13_03363 — Enolase-phosphatase E1

Via homolog UniProt Q9UHY7 Formula C₁₁H₂₃O₄P
Tanimoto 0.60
Mol. weight 250.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44963221
UniProt (similar protein)
Q9UHY7
Tanimoto
0.600
Target protein
KP13_03363

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.27 Da
LogP (Crippen) 3.40
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.91
Formula C₁₁H₂₃O₄P

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 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)CP(=O)(OC)OC
InChI 
InChI=1S/C11H23O4P/c1-4-5-6-7-8-9-11(12)10-16(13,14-2)15-3/h4-10H2,1-3H3
InChIKey 
CVMKPYXSQWWZFH-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)