Ligand profile

ZINC1685772

Virtual-screening candidate from ZINC.

Bound to: KP13_04437 — S-(hydroxymethyl)glutathione dehydrogenase

Via homolog UniProt P00325 Formula C₁₃H₂₇NO
Tanimoto 1.00
Mol. weight 213.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1685772
UniProt (similar protein)
P00325
Tanimoto
1.000
Target protein
KP13_04437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.36 Da
LogP (Crippen) 3.65
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₃H₂₇NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.4
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCNC=O
InChI 
InChI=1S/C13H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h13H,2-12H2,1H3,(H,14,15)
InChIKey 
TYCXRAVZVQSHSC-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
HPL
Homolog
P00325

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_04437.

PDB 27

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

Ligand PDB entry

ChEMBL 16

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)