Ligand profile

ZINC22052244

Virtual-screening candidate from ZINC.

Bound to: KP13_02448 — Cystine-binding periplasmic protein

Via homolog UniProt Q72JG5 Formula C₁₂H₂₄N₂O₆S₂
Tanimoto 0.61
Mol. weight 356.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22052244
UniProt (similar protein)
Q72JG5
Tanimoto
0.607
Target protein
KP13_02448

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.47 Da
LogP (Crippen) -0.69
H-bond donors 4
H-bond acceptors 8
TPSA 145.10 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.83
Formula C₁₂H₂₄N₂O₆S₂

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 145.1
  • −1 ≤ LogP ≤ 5 -0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 -0.69
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 145.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CSCCOCCOCCSC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H24N2O6S2/c13-9(11(15)16)7-21-5-3-19-1-2-20-4-6-22-8-10(14)12(17)18/h9-10H,1-8,13-14H2,(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKey 
QLOKIVQVNAGFNY-UWVGGRQHSA-N

Provenance

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

Method
LigQ nearest_k
Query
SLZ
Homolog
Q72JG5

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_02448.

PDB 2

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)