Ligand profile

CHEMBL217244

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₂H₂₁BN₂O₄
pchembl 8.64 ~2.3 nM
Mol. weight 268.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL217244
UniProt (similar protein)
P48147
pchembl
8.640 (~2.3 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.12 Da
LogP (Crippen) -0.70
H-bond donors 3
H-bond acceptors 4
TPSA 89.87 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.83
Formula C₁₂H₂₁BN₂O₄

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 89.9
  • −1 ≤ LogP ≤ 5 -0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.1
  • LogP ≤ 5 -0.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1
InChI 
InChI=1S/C12H21BN2O4/c16-11(15-7-3-6-10(15)13(18)19)8-14-12(17)9-4-1-2-5-9/h9-10,18-19H,1-8H2,(H,14,17)/t10-/m0/s1
InChIKey 
KXDXUFDMNMEQHZ-JTQLQIEISA-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)