Ligand profile

CHEMBL5723333

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₅H₂₄N₂O₄
pchembl 8.00 ~10.0 nM
Mol. weight 296.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5723333
UniProt (similar protein)
P48147
pchembl
8.000 (~10.0 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.37 Da
LogP (Crippen) 1.58
H-bond donors 0
H-bond acceptors 4
TPSA 66.92 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 21
Fraction sp³ C 0.80
Formula C₁₅H₂₄N₂O₄

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 66.9
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.4
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChI 
InChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17-9-5-7-12(17)13(19)16-8-4-6-11(16)10-18/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1
InChIKey 
CTCMMWKUMNGTPE-RYUDHWBXSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00326' 'PF02897

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_01605.

PDB 4

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)