Ligand profile

ZINC393150

Virtual-screening candidate from ZINC.

Bound to: KP13_03951 — S-(hydroxymethyl)glutathione dehydrogenase

Via homolog UniProt P00327 Formula C₈H₆F₄O₂
Tanimoto 0.92
Mol. weight 210.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC393150
UniProt (similar protein)
P00327
Tanimoto
0.923
Target protein
KP13_03951

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.13 Da
LogP (Crippen) 1.23
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.25
Formula C₈H₆F₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 40.5
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.1
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1c(F)c(F)c(CO)c(F)c1F
InChI 
InChI=1S/C8H6F4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2
InChIKey 
SDHKGYDQOGCLQM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PFB
Homolog
P00327

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_03951.

PDB 25

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

Ligand PDB entry

ChEMBL 20

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)