Ligand profile

ZINC5249680

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₁₂H₂₀N₆O₄
Tanimoto 1.00
Mol. weight 312.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5249680
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 312.33 Da
LogP (Crippen) 0.62
H-bond donors 3
H-bond acceptors 9
TPSA 137.46 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.67
Formula C₁₂H₂₀N₆O₄

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 137.5
  • −1 ≤ LogP ≤ 5 0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.3
  • LogP ≤ 5 0.62
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 137.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1
InChI 
InChI=1S/C12H20N6O4/c1-21-6-4-14-12-16-10(13)9(18(19)20)11(17-12)15-7-8-3-2-5-22-8/h8H,2-7H2,1H3,(H4,13,14,15,16,17)/t8-/m1/s1
InChIKey 
TWYAHTGWNWEVSV-MRVPVSSYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1359970
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)