Ligand profile

ZINC4430517

Virtual-screening candidate from ZINC.

Bound to: KP13_00305 — Glutathione reductase

Via homolog UniProt Q9A0E2 Formula C₁₉H₂₄N₄O₆
Tanimoto 0.82
Mol. weight 404.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4430517
UniProt (similar protein)
Q9A0E2
Tanimoto
0.820
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.42 Da
LogP (Crippen) -1.22
H-bond donors 5
H-bond acceptors 9
TPSA 161.56 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.47
Formula C₁₉H₂₄N₄O₆

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 161.6
  • −1 ≤ LogP ≤ 5 -1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 404.4
  • LogP ≤ 5 -1.22
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 161.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1CC
InChI 
InChI=1S/C19H24N4O6/c1-3-9-5-11-12(6-10(9)4-2)23(7-13(25)16(27)14(26)8-24)17-15(20-11)18(28)22-19(29)21-17/h5-6,13-14,16,24-27H,3-4,7-8H2,1-2H3,(H,22,28,29)/t13-,14+,16-/m0/s1
InChIKey 
TZVMOPMDLUJXPI-LZWOXQAQSA-N

Provenance

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

Method
LigQ nearest_k
Query
RBF
Homolog
Q9A0E2

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)