Ligand profile

ZINC4096455

Virtual-screening candidate from ZINC.

Bound to: KP13_00305 — Glutathione reductase

Via homolog UniProt P00390 Formula C₁₁H₁₉N₃O₆S
Tanimoto 0.77
Mol. weight 321.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4096455
UniProt (similar protein)
P00390
Tanimoto
0.775
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.36 Da
LogP (Crippen) -1.82
H-bond donors 6
H-bond acceptors 6
TPSA 158.82 Ų
Rotatable bonds 10
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 158.8
  • −1 ≤ LogP ≤ 5 -1.82
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 -1.82
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 158.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O
InChI 
InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey 
HKBNQXMLSMKLJV-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
P00390

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_00305.

PDB 24

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)