Ligand profile

ZINC100671570

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₁₂H₁₄N₄O
Tanimoto 1.00
Mol. weight 230.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100671570
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 230.27 Da
LogP (Crippen) 1.09
H-bond donors 1
H-bond acceptors 5
TPSA 58.76 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.25
Formula C₁₂H₁₄N₄O

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 58.8
  • −1 ≤ LogP ≤ 5 1.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 1.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/N=C/c1c(NC)nc2c(C)cccn2c1=O
InChI 
InChI=1S/C12H14N4O/c1-8-5-4-6-16-11(8)15-10(14-3)9(7-13-2)12(16)17/h4-7,14H,1-3H3/b13-7+
InChIKey 
MQSASOKDPIMRFE-NTUHNPAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3213615
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)