Ligand profile

CHEMBL4864045

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₁₃H₂₁BN₄O₄
pchembl 6.36 ~436.5 nM
Mol. weight 308.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4864045
UniProt (similar protein)
P36776
pchembl
6.360 (~436.5 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.15 Da
LogP (Crippen) -0.86
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.54
Formula C₁₃H₂₁BN₄O₄

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 -0.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.1
  • LogP ≤ 5 -0.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1cnccn1)B(O)O
InChI 
InChI=1S/C13H21BN4O4/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10/h4-5,7-9,11,21-22H,6H2,1-3H3,(H,17,20)(H,18,19)/t9-,11+/m1/s1
InChIKey 
UPFKHKSTANNMRY-KOLCDFICSA-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)