Ligand profile

CHEMBL3770764

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0887 — beta-galactosidase

Via homolog UniProt Q8VNN2 Formula C₈H₁₇NO₄
pchembl 7.31 ~49.0 nM
Mol. weight 191.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3770764
UniProt (similar protein)
Q8VNN2
pchembl
7.310 (~49.0 nM)
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 191.23 Da
LogP (Crippen) -2.33
H-bond donors 5
H-bond acceptors 5
TPSA 92.95 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₈H₁₇NO₄

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 93.0
  • −1 ≤ LogP ≤ 5 -2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 191.2
  • LogP ≤ 5 -2.33
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChI 
InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1
InChIKey 
YGWQBHDZBOWCEC-OSMVPFSASA-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
PF02836' 'PF02837

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_0887.

PDB 11

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

Ligand PDB entry

ChEMBL 5

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)