Ligand profile

CHEMBL139862

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₃H₃₂N₂O₂
pchembl 8.05 ~8.9 nM
Mol. weight 368.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL139862
UniProt (similar protein)
P48147
pchembl
8.050 (~8.9 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.52 Da
LogP (Crippen) 3.78
H-bond donors 0
H-bond acceptors 2
TPSA 40.62 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 27
Fraction sp³ C 0.65
Formula C₂₃H₃₂N₂O₂

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 40.6
  • −1 ≤ LogP ≤ 5 3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.5
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1
InChI 
InChI=1S/C23H32N2O2/c1-17-8-10-18(11-9-17)14-22(26)25-16-20-7-3-2-6-19(20)15-21(25)23(27)24-12-4-5-13-24/h2-3,6-7,17-18,21H,4-5,8-16H2,1H3/t17?,18?,21-/m0/s1
InChIKey 
ZBNCRTZPOIUJAQ-NGICGMGXSA-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)