Ligand profile

CHEMBL78128

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₅H₂₂N₂O₅S
pchembl 7.96 ~11.0 nM
Mol. weight 342.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL78128
UniProt (similar protein)
Q9JN24
pchembl
7.960 (~11.0 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.42 Da
LogP (Crippen) 1.87
H-bond donors 3
H-bond acceptors 5
TPSA 112.57 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.47
Formula C₁₅H₂₂N₂O₅S

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 112.6
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChI 
InChI=1S/C15H22N2O5S/c1-3-4-5-14(10-15(19)17-20)23(21,22)13-8-6-12(7-9-13)16-11(2)18/h6-9,14,20H,3-5,10H2,1-2H3,(H,16,18)(H,17,19)
InChIKey 
JFVHZRLINAKREN-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
PF01327

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_00781.

PDB 12

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)