Ligand profile

ZINC1857547593

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0A6G7 Formula C₂₁H₂₃ClF₃N₃O₃S
Tanimoto 1.00
Mol. weight 489.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857547593
UniProt (similar protein)
P0A6G7
Tanimoto
1.000
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.95 Da
LogP (Crippen) 3.65
H-bond donors 0
H-bond acceptors 5
TPSA 70.58 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.43
Formula C₂₁H₂₃ClF₃N₃O₃S

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 70.6
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.9
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChI 
InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKey 
MFQQEGNFXSEGTC-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL4446343
Homolog
P0A6G7

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)