Ligand profile

ZINC8878625

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₂₁H₂₈N₈O₃
Tanimoto 1.00
Mol. weight 440.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8878625
UniProt (similar protein)
P80244
Tanimoto
1.000
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.51 Da
LogP (Crippen) 1.59
H-bond donors 2
H-bond acceptors 9
TPSA 144.79 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.43
Formula C₂₁H₂₈N₈O₃

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 144.8
  • −1 ≤ LogP ≤ 5 1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.5
  • LogP ≤ 5 1.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 144.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=O)[nH]c1=O
InChI 
InChI=1S/C21H28N8O3/c1-4-5-11-28-18(22)17(19(30)24-21(28)32)27(12-10-14(2)3)20(31)15-8-6-7-9-16(15)29-13-23-25-26-29/h6-9,13-14H,4-5,10-12,22H2,1-3H3,(H,24,30,32)
InChIKey 
BAUDRTHYIASSPZ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1434610
Homolog
P80244

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_32154.

PDB 5

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)