Ligand profile

ZINC104430347

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₂₁H₃₀N₄O
Tanimoto 1.00
Mol. weight 354.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104430347
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 354.50 Da
LogP (Crippen) 2.71
H-bond donors 1
H-bond acceptors 5
TPSA 44.53 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.48
Formula C₂₁H₃₀N₄O

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 44.5
  • −1 ≤ LogP ≤ 5 2.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.5
  • LogP ≤ 5 2.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 44.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)C[C@H]1CCO
InChI 
InChI=1S/C21H30N4O/c1-18(2)8-12-24-14-13-23(16-19(24)9-15-26)17-20-6-5-11-25(20)21-7-3-4-10-22-21/h3-8,10-11,19,26H,9,12-17H2,1-2H3/t19-/m1/s1
InChIKey 
ZIBYUMDGSDVFNB-LJQANCHMSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1586780
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)