Ligand profile

CHEMBL291214

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P00325 Formula C₈H₁₅NO
pchembl 6.00 ~1.0 µM
Mol. weight 141.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL291214
UniProt (similar protein)
P00325
pchembl
6.000 (~1.0 µM)
Target protein
VK055_0526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 141.21 Da
LogP (Crippen) 1.31
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 10
Fraction sp³ C 0.88
Formula C₈H₁₅NO

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 1.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 141.2
  • LogP ≤ 5 1.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CNCC1CCCCC1
InChI 
InChI=1S/C8H15NO/c10-7-9-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,9,10)
InChIKey 
IOPSSIBZIWXMMU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
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 27

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

Ligand PDB entry

ChEMBL 15

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)