Ligand profile

ZINC5650787

Virtual-screening candidate from ZINC.

Bound to: KP13_05547 — Phosphotriesterase family protein

Via homolog UniProt Q93LD7 Formula C₁₁H₁₇O₅PS
Tanimoto 0.64
Mol. weight 292.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5650787
UniProt (similar protein)
Q93LD7
Tanimoto
0.636
Target protein
KP13_05547

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.29 Da
LogP (Crippen) 2.98
H-bond donors 0
H-bond acceptors 5
TPSA 61.83 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.45
Formula C₁₁H₁₇O₅PS

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 61.8
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(OCC)Oc1ccc([S@](C)=O)cc1
InChI 
InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3/t18-/m0/s1
InChIKey 
GNTVZNNILZKEIB-SFHVURJKSA-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)