Ligand profile

ZINC1579976

Virtual-screening candidate from ZINC.

Bound to: KP13_02448 — Cystine-binding periplasmic protein

Via homolog UniProt Q72JG5 Formula C₆H₁₃NO₅S₂
Tanimoto 0.55
Mol. weight 243.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1579976
UniProt (similar protein)
Q72JG5
Tanimoto
0.548
Target protein
KP13_02448

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.31 Da
LogP (Crippen) -0.59
H-bond donors 3
H-bond acceptors 5
TPSA 117.69 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.83
Formula C₆H₁₃NO₅S₂

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 117.7
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.3
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 117.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CSCCCS(=O)(=O)O)C(=O)O
InChI 
InChI=1S/C6H13NO5S2/c7-5(6(8)9)4-13-2-1-3-14(10,11)12/h5H,1-4,7H2,(H,8,9)(H,10,11,12)/t5-/m1/s1
InChIKey 
LHMMECGTUBINND-RXMQYKEDSA-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)