Ligand profile

ZINC9390361

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₂₂H₂₂N₂O₇S
Tanimoto 1.00
Mol. weight 458.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9390361
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 458.49 Da
LogP (Crippen) 1.06
H-bond donors 1
H-bond acceptors 7
TPSA 126.92 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.36
Formula C₂₂H₂₂N₂O₇S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.9
  • −1 ≤ LogP ≤ 5 1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 1.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 126.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@@H]1CCS(=O)(=O)C1
InChI 
InChI=1S/C22H22N2O7S/c25-18(23-15-9-11-32(29,30)13-15)12-31-19(26)8-3-10-24-21(27)16-6-1-4-14-5-2-7-17(20(14)16)22(24)28/h1-2,4-7,15H,3,8-13H2,(H,23,25)/t15-/m1/s1
InChIKey 
YCEPGCSEKROADO-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1700661
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)