Ligand profile

ZINC4727363

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₁₆H₁₇N₃O₅S₂
Tanimoto 1.00
Mol. weight 395.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4727363
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 395.46 Da
LogP (Crippen) 0.74
H-bond donors 3
H-bond acceptors 5
TPSA 135.43 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.19
Formula C₁₆H₁₇N₃O₅S₂

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 135.4
  • −1 ≤ LogP ≤ 5 0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.5
  • LogP ≤ 5 0.74
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 135.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)cc1
InChI 
InChI=1S/C16H17N3O5S2/c17-25(21,22)14-7-3-13(4-8-14)19-26(23,24)15-5-1-11(2-6-15)12-9-16(20)18-10-12/h1-8,12,19H,9-10H2,(H,18,20)(H2,17,21,22)/t12-/m1/s1
InChIKey 
XXPQPLALOMRYEG-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1329287
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)