Ligand profile

ZINC1513907

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P80244 Formula C₂₆H₂₇N₃O₂
Tanimoto 1.00
Mol. weight 413.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1513907
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 413.52 Da
LogP (Crippen) 4.90
H-bond donors 0
H-bond acceptors 5
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 3 / 6
Heavy atoms 31
Fraction sp³ C 0.35
Formula C₂₆H₂₇N₃O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.5
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChI 
InChI=1S/C26H27N3O2/c1-25(2)20-10-6-7-11-21(20)28(3)26(25)17-27-24-19-9-5-4-8-18(19)22(16-23(24)31-26)29-12-14-30-15-13-29/h4-11,16-17H,12-15H2,1-3H3/t26-/m0/s1
InChIKey 
VBGVMVBBKHCPIQ-SANMLTNESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1492541
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)