Ligand profile

CHEMBL4856865

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₄H₂₇BN₄O₄
pchembl 7.75 ~17.8 nM
Mol. weight 446.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4856865
UniProt (similar protein)
P36776
pchembl
7.750 (~17.8 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.32 Da
LogP (Crippen) 1.34
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.25
Formula C₂₄H₂₇BN₄O₄

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 1.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.3
  • LogP ≤ 5 1.34
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • 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](CCCc1ccccc1)B(O)O)c1cnccn1
InChI 
InChI=1S/C24H27BN4O4/c30-23(29-22(25(32)33)13-7-12-18-8-3-1-4-9-18)20(16-19-10-5-2-6-11-19)28-24(31)21-17-26-14-15-27-21/h1-6,8-11,14-15,17,20,22,32-33H,7,12-13,16H2,(H,28,31)(H,29,30)/t20-,22+/m1/s1
InChIKey 
XQCVLFKVFQVTPX-IRLDBZIGSA-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)