Ligand profile

ZINC22028872

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q9AL82 Formula C₈H₁₄N₂O₆
Tanimoto 0.57
Mol. weight 234.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22028872
UniProt (similar protein)
Q9AL82
Tanimoto
0.565
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.21 Da
LogP (Crippen) -1.87
H-bond donors 4
H-bond acceptors 5
TPSA 127.17 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.62
Formula C₈H₁₄N₂O₆

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 127.2
  • −1 ≤ LogP ≤ 5 -1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.2
  • LogP ≤ 5 -1.87
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 127.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNCCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey 
OUDSFQBUEBFSPS-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)