Ligand profile

CHEMBL4847335

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₂H₂₃BN₄O₄
pchembl 6.96 ~109.6 nM
Mol. weight 418.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4847335
UniProt (similar protein)
P36776
pchembl
6.960 (~109.6 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.26 Da
LogP (Crippen) 0.56
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.18
Formula C₂₂H₂₃BN₄O₄

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 124.4
  • −1 ≤ LogP ≤ 5 0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.3
  • LogP ≤ 5 0.56
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 124.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B(O)O)c1cnccn1
InChI 
InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20+/m1/s1
InChIKey 
ILENEQWIGPQYCQ-QUCCMNQESA-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
PF05362

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_03674.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 17

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)