Ligand profile

CHEMBL78935

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₂H₃₀N₂O₂
pchembl 7.30 ~50.1 nM
Mol. weight 354.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL78935
UniProt (similar protein)
P48147
pchembl
7.300 (~50.1 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.49 Da
LogP (Crippen) 3.40
H-bond donors 0
H-bond acceptors 2
TPSA 40.62 Ų
Rotatable bonds 5
Aromatic rings 1 / 5
Heavy atoms 26
Fraction sp³ C 0.64
Formula C₂₂H₃₀N₂O₂

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 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.5
  • LogP ≤ 5 3.40
  • 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]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChI 
InChI=1S/C22H30N2O2/c25-20(10-6-9-17-7-2-1-3-8-17)24-19-13-11-18(12-14-19)21(24)22(26)23-15-4-5-16-23/h1-3,7-8,18-19,21H,4-6,9-16H2/t18?,19?,21-/m1/s1
InChIKey 
AEXPIJJZKRJPNV-GZNCHQMQSA-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)