Ligand profile

CHEMBL4303616

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q16740 Formula C₁₈H₁₃ClF₆N₂O₃
pchembl 7.98 ~10.5 nM
Mol. weight 454.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4303616
UniProt (similar protein)
Q16740
pchembl
7.980 (~10.5 nM)
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.75 Da
LogP (Crippen) 5.07
H-bond donors 2
H-bond acceptors 3
TPSA 67.43 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.22
Formula C₁₈H₁₃ClF₆N₂O₃

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 67.4
  • −1 ≤ LogP ≤ 5 5.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 454.8
  • LogP ≤ 5 5.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 67.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1
InChI 
InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)
InChIKey 
DSMXVSGJIDFLKP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00574

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 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)