Ligand profile

ZINC22576825

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q9AL82 Formula C₁₆H₂₈N₂O₈
Tanimoto 0.58
Mol. weight 376.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22576825
UniProt (similar protein)
Q9AL82
Tanimoto
0.583
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.41 Da
LogP (Crippen) -0.64
H-bond donors 1
H-bond acceptors 9
TPSA 122.68 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.75
Formula C₁₆H₂₈N₂O₈

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 122.7
  • −1 ≤ LogP ≤ 5 -0.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 -0.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 122.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)O
InChI 
InChI=1S/C16H28N2O8/c1-4-24-14(21)10-17(9-13(19)20)7-8-18(11-15(22)25-5-2)12-16(23)26-6-3/h4-12H2,1-3H3,(H,19,20)
InChIKey 
REINYWRAXSPVIS-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
EDT
Homolog
Q9AL82

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_00321.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)