Ligand profile

CHEMBL2333025

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₂H₁₆BN₃O₄
pchembl 8.30 ~5.0 nM
Mol. weight 277.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2333025
UniProt (similar protein)
P48147
pchembl
8.300 (~5.0 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.09 Da
LogP (Crippen) -1.19
H-bond donors 3
H-bond acceptors 5
TPSA 102.76 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.42
Formula C₁₂H₁₆BN₃O₄

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 102.8
  • −1 ≤ LogP ≤ 5 -1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.1
  • LogP ≤ 5 -1.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 102.8
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)c1ccncc1
InChI 
InChI=1S/C12H16BN3O4/c17-11(16-7-1-2-10(16)13(19)20)8-15-12(18)9-3-5-14-6-4-9/h3-6,10,19-20H,1-2,7-8H2,(H,15,18)/t10-/m0/s1
InChIKey 
NFLFYUMFQNNIPE-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)