Ligand profile

ZINC2524676

Virtual-screening candidate from ZINC.

Bound to: KP13_05547 — Phosphotriesterase family protein

Via homolog UniProt P0A433 Formula C₁₀H₁₅O₃P
Tanimoto 0.66
Mol. weight 214.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2524676
UniProt (similar protein)
P0A433
Tanimoto
0.655
Target protein
KP13_05547

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.20 Da
LogP (Crippen) 2.98
H-bond donors 0
H-bond acceptors 3
TPSA 35.53 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.40
Formula C₁₀H₁₅O₃P

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 35.5
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 35.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COP(=O)(Cc1ccc(C)cc1)OC
InChI 
InChI=1S/C10H15O3P/c1-9-4-6-10(7-5-9)8-14(11,12-2)13-3/h4-7H,8H2,1-3H3
InChIKey 
GLCMITCQPZPVDU-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
EBP
Homolog
P0A433

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)