Ligand profile

ZINC2521487

Virtual-screening candidate from ZINC.

Bound to: KP13_05547 — Phosphotriesterase family protein

Via homolog UniProt Q93LD7 Formula C₁₁H₁₇O₆PS
Tanimoto 0.66
Mol. weight 308.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2521487
UniProt (similar protein)
Q93LD7
Tanimoto
0.656
Target protein
KP13_05547

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.29 Da
LogP (Crippen) 2.65
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.45
Formula C₁₁H₁₇O₆PS

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 78.9
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1
InChI 
InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3
InChIKey 
KUBUBYBFFRVFHD-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
EPL
Homolog
Q93LD7

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_05547.

PDB 24

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)