Ligand profile

CHEMBL216410

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₀H₁₉BN₂O₄
pchembl 8.35 ~4.5 nM
Mol. weight 242.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL216410
UniProt (similar protein)
P48147
pchembl
8.350 (~4.5 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.08 Da
LogP (Crippen) -1.24
H-bond donors 3
H-bond acceptors 4
TPSA 89.87 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.80
Formula C₁₀H₁₉BN₂O₄

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 89.9
  • −1 ≤ LogP ≤ 5 -1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.1
  • LogP ≤ 5 -1.24
  • 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 
CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChI 
InChI=1S/C10H19BN2O4/c1-7(2)10(15)12-6-9(14)13-5-3-4-8(13)11(16)17/h7-8,16-17H,3-6H2,1-2H3,(H,12,15)/t8-/m0/s1
InChIKey 
XGTQGHHNJPRPPY-QMMMGPOBSA-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)