Ligand profile

AHE

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0526 — S-(hydroxymethyl)glutathione dehydrogenase/classIII alcohol dehydrogenase

Via homolog PDB 1mc5 UniProt P11766 Formula C₁₁H₁₉N₃O₇S
Mol. weight 337.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AHE
PDB
1mc5
UniProt (similar protein)
P11766
Target protein
VK055_0526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.35 Da
LogP (Crippen) -2.45
H-bond donors 6
H-bond acceptors 7
TPSA 179.05 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₃O₇S

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 179.1
  • −1 ≤ LogP ≤ 5 -2.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 -2.45
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 179.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI 
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKey 
PIUSLWSYOYFRFR-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00107' 'PF08240

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0526.

PDB 26

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 50

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

Compound Similarity (Tanimoto)