Ligand profile

CHEMBL2332622

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₈H₂₂BN₃O₄
pchembl 7.02 ~95.5 nM
Mol. weight 355.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332622
UniProt (similar protein)
P48147
pchembl
7.020 (~95.5 nM)
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.20 Da
LogP (Crippen) 0.75
H-bond donors 3
H-bond acceptors 5
TPSA 102.76 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.39
Formula C₁₈H₂₂BN₃O₄

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 0.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.2
  • LogP ≤ 5 0.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 102.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChI 
InChI=1S/C18H22BN3O4/c1-2-14(18(24)22-11-5-8-16(22)19(25)26)21-17(23)13-9-10-20-15-7-4-3-6-12(13)15/h3-4,6-7,9-10,14,16,25-26H,2,5,8,11H2,1H3,(H,21,23)/t14-,16+/m1/s1
InChIKey 
DDSNGWWAXQJNCU-ZBFHGGJFSA-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)