Ligand profile

ZINC13549503

Virtual-screening candidate from ZINC.

Bound to: KP13_04498 — putative GST-like protein

Via homolog UniProt Q60CN1 Formula C₁₁H₁₉N₃O₆S
Tanimoto 0.78
Mol. weight 321.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13549503
UniProt (similar protein)
Q60CN1
Tanimoto
0.780
Target protein
KP13_04498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.36 Da
LogP (Crippen) -2.12
H-bond donors 5
H-bond acceptors 7
TPSA 147.82 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₃O₆S

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 147.8
  • −1 ≤ LogP ≤ 5 -2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 -2.12
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 147.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H](N)CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChI 
InChI=1S/C11H19N3O6S/c1-20-11(19)6(12)2-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKey 
JLVDNUVOLSHUJH-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Query
GSH
Homolog
Q60CN1

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_04498.

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)