Ligand profile

CHEMBL79002

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₃H₃₂N₂O₂
pchembl 7.47 ~33.9 nM
Mol. weight 368.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL79002
UniProt (similar protein)
P48147
pchembl
7.470 (~33.9 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) 3.79
H-bond donors 0
H-bond acceptors 2
TPSA 40.62 Ų
Rotatable bonds 5
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 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.5
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCCC1
InChI 
InChI=1S/C23H32N2O2/c26-22(14-8-11-18-9-2-1-3-10-18)25-20-13-5-4-12-19(20)17-21(25)23(27)24-15-6-7-16-24/h1-3,9-10,19-21H,4-8,11-17H2/t19-,20-,21+/m0/s1
InChIKey 
ZBEQQRKNODGSNF-PCCBWWKXSA-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)