Ligand profile

CHEMBL4870013

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₁H₃₀BN₃O₅
pchembl 7.23 ~58.9 nM
Mol. weight 415.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4870013
UniProt (similar protein)
P36776
pchembl
7.230 (~58.9 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.30 Da
LogP (Crippen) 1.71
H-bond donors 4
H-bond acceptors 6
TPSA 124.69 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.48
Formula C₂₁H₃₀BN₃O₅

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 124.7
  • −1 ≤ LogP ≤ 5 1.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.3
  • LogP ≤ 5 1.71
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 124.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@@H](NC(=O)c1oc(C)nc1C)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChI 
InChI=1S/C21H30BN3O5/c1-4-9-17(24-21(27)19-14(2)23-15(3)30-19)20(26)25-18(22(28)29)13-8-12-16-10-6-5-7-11-16/h5-7,10-11,17-18,28-29H,4,8-9,12-13H2,1-3H3,(H,24,27)(H,25,26)/t17-,18+/m1/s1
InChIKey 
FOJAWOSIOQNSSO-MSOLQXFVSA-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)