Ligand profile

CHEMBL217056

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₂H₂₀BN₃O₅
pchembl 7.00 ~100.0 nM
Mol. weight 297.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL217056
UniProt (similar protein)
P48147
pchembl
7.000 (~100.0 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.12 Da
LogP (Crippen) -2.27
H-bond donors 3
H-bond acceptors 5
TPSA 110.18 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 21
Fraction sp³ C 0.75
Formula C₁₂H₂₀BN₃O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 110.2
  • −1 ≤ LogP ≤ 5 -2.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.1
  • LogP ≤ 5 -2.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 110.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1
InChI 
InChI=1S/C12H20BN3O5/c1-15(12(19)8-4-5-10(17)14-8)7-11(18)16-6-2-3-9(16)13(20)21/h8-9,20-21H,2-7H2,1H3,(H,14,17)/t8?,9-/m0/s1
InChIKey 
GVCXDPXWUCFOOE-GKAPJAKFSA-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

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)