Ligand profile

CHEMBL4864108

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₃H₂₅BN₄O₄
pchembl 7.47 ~33.9 nM
Mol. weight 432.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4864108
UniProt (similar protein)
P36776
pchembl
7.470 (~33.9 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.29 Da
LogP (Crippen) 0.95
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.22
Formula C₂₃H₂₅BN₄O₄

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 0.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.3
  • LogP ≤ 5 0.95
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • 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](CCc1ccccc1)B(O)O)c1cnccn1
InChI 
InChI=1S/C23H25BN4O4/c29-22(28-21(24(31)32)12-11-17-7-3-1-4-8-17)19(15-18-9-5-2-6-10-18)27-23(30)20-16-25-13-14-26-20/h1-10,13-14,16,19,21,31-32H,11-12,15H2,(H,27,30)(H,28,29)/t19-,21+/m1/s1
InChIKey 
ZTZIILNFYPSLFR-CTNGQTDRSA-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)