Ligand profile

CHEMBL4863384

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₁₈H₂₉BN₄O₄
pchembl 6.87 ~134.9 nM
Mol. weight 376.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4863384
UniProt (similar protein)
P36776
pchembl
6.870 (~134.9 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.27 Da
LogP (Crippen) 0.84
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.67
Formula C₁₈H₂₉BN₄O₄

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 0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 0.84
  • 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 
CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)B(O)O
InChI 
InChI=1S/C18H29BN4O4/c1-2-6-14(22-18(25)15-12-20-9-10-21-15)17(24)23-16(19(26)27)11-13-7-4-3-5-8-13/h9-10,12-14,16,26-27H,2-8,11H2,1H3,(H,22,25)(H,23,24)/t14-,16+/m1/s1
InChIKey 
STKMZKZRHPKSNS-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
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)