Ligand profile

ZINC1593492

Virtual-screening candidate from ZINC.

Bound to: KP13_02448 — Cystine-binding periplasmic protein

Via homolog UniProt Q72JG5 Formula C₁₁H₂₃N₃O₄S₂
Tanimoto 0.59
Mol. weight 325.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1593492
UniProt (similar protein)
Q72JG5
Tanimoto
0.586
Target protein
KP13_02448

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.46 Da
LogP (Crippen) -0.79
H-bond donors 4
H-bond acceptors 7
TPSA 129.88 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.82
Formula C₁₁H₂₃N₃O₄S₂

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 129.9
  • −1 ≤ LogP ≤ 5 -0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.5
  • LogP ≤ 5 -0.79
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 129.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCSC[C@@H](N)C(=O)O)CCSC[C@H](N)C(=O)O
InChI 
InChI=1S/C11H23N3O4S2/c1-14(2-4-19-6-8(12)10(15)16)3-5-20-7-9(13)11(17)18/h8-9H,2-7,12-13H2,1H3,(H,15,16)(H,17,18)/t8-,9+
InChIKey 
SWTAINZEIHZNFH-DTORHVGOSA-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)