Ligand profile

ZINC5938887

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₁₀H₁₀N₂O₃S
Tanimoto 1.00
Mol. weight 238.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5938887
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 238.27 Da
LogP (Crippen) 2.04
H-bond donors 1
H-bond acceptors 6
TPSA 57.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₀N₂O₃S

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 57.4
  • −1 ≤ LogP ≤ 5 2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.3
  • LogP ≤ 5 2.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2nnc(S)o2)c(OC)c1
InChI 
InChI=1S/C10H10N2O3S/c1-13-6-3-4-7(8(5-6)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
InChIKey 
BUKUWWLSVVGEAD-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
CHEMBL1415496
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)