Ligand profile

CHEMBL4870902

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₀H₂₆BBrN₄O₄
pchembl 7.11 ~77.6 nM
Mol. weight 477.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4870902
UniProt (similar protein)
P36776
pchembl
7.110 (~77.6 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.17 Da
LogP (Crippen) 1.27
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.40
Formula C₂₀H₂₆BBrN₄O₄

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 1.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.2
  • LogP ≤ 5 1.27
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • 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](CCCCCBr)B(O)O)c1cnccn1
InChI 
InChI=1S/C20H26BBrN4O4/c22-10-6-2-5-9-18(21(29)30)26-19(27)16(13-15-7-3-1-4-8-15)25-20(28)17-14-23-11-12-24-17/h1,3-4,7-8,11-12,14,16,18,29-30H,2,5-6,9-10,13H2,(H,25,28)(H,26,27)/t16-,18+/m1/s1
InChIKey 
XWYUVSZLFROFDH-AEFFLSMTSA-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)