Ligand profile

ZINC226488540

Virtual-screening candidate from ZINC.

Bound to: KP13_32154 — ATP-dependent Clp protease proteolytic subunit ClpP

Via homolog UniProt P80244 Formula C₁₃H₉F₇O₂S
Tanimoto 1.00
Mol. weight 362.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC226488540
UniProt (similar protein)
P80244
Tanimoto
1.000
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.27 Da
LogP (Crippen) 4.14
H-bond donors 0
H-bond acceptors 3
TPSA 26.30 Ų
Rotatable bonds 3
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.62
Formula C₁₃H₉F₇O₂S

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 26.3
  • −1 ≤ LogP ≤ 5 4.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.3
  • LogP ≤ 5 4.14
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1
InChI 
InChI=1S/C13H9F7O2S/c14-11(15)13(19,20)23-9-7(21)6-4-1-2-5(3-4)8(6)22-10(9)12(16,17)18/h1-2,4-6,8,11H,3H2/t4-,5-,6+,8+/m0/s1
InChIKey 
JXTBELKWIIAVQB-LZCNBPATSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1440609
Homolog
P80244

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_32154.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)