Ligand profile

ZINC1763729

Virtual-screening candidate from ZINC.

Bound to: KP13_02448 — Cystine-binding periplasmic protein

Via homolog UniProt Q72JG5 Formula C₈H₁₆N₂O₄S₂
Tanimoto 0.77
Mol. weight 268.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1763729
UniProt (similar protein)
Q72JG5
Tanimoto
0.773
Target protein
KP13_02448

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.36 Da
LogP (Crippen) -0.72
H-bond donors 4
H-bond acceptors 6
TPSA 126.64 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.75
Formula C₈H₁₆N₂O₄S₂

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 126.6
  • −1 ≤ LogP ≤ 5 -0.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.4
  • LogP ≤ 5 -0.72
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CSCCSC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)3-15-1-2-16-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+
InChIKey 
MJARHCRAWLXDKO-OLQVQODUSA-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)