Ligand profile

CHEMBL5183001

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32154 — ATP-dependent Clp protease proteolytic subunit ClpP

Via homolog UniProt Q16740 Formula C₂₄H₂₆N₄O₂

pchembl 6.30 ~501.2 nM

Mol. weight 402.50 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5183001
UniProt (similar protein): Q16740
pchembl: 6.300 (~501.2 nM)
Target protein: KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.50 Da

LogP (Crippen) 2.83

H-bond donors 0

H-bond acceptors 6

TPSA 50.60 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 30

Fraction sp³ C 0.33

Formula C₂₄H₂₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 50.6
−1 ≤ LogP ≤ 5 2.83

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 402.5
LogP ≤ 5 2.83
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 50.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1

InChI

InChI=1S/C24H26N4O2/c1-30-20-9-7-19(8-10-20)16-27-13-14-28-22-11-12-26(15-18-5-3-2-4-6-18)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3

InChIKey

HYJVPXSBYMFMLV-UHFFFAOYSA-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
Binding sites: PF00574

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL5183001 →
UniProt UniProt Q16740 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5183001”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32154.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)