Ligand profile

EVA

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0887 — beta-galactosidase

Via homolog UniProt A3KMY8 Formula C₆H₉NO₆
pchembl 6.88 ~131.8 nM
Mol. weight 191.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EVA
UniProt (similar protein)
A3KMY8
pchembl
6.880 (~131.8 nM)
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 191.14 Da
LogP (Crippen) -3.35
H-bond donors 5
H-bond acceptors 5
TPSA 127.09 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.67
Formula C₆H₉NO₆

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 127.1
  • −1 ≤ LogP ≤ 5 -3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 191.1
  • LogP ≤ 5 -3.35
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O
InChI 
InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1
InChIKey 
YEWOHTVJCCDCCS-NTAGLIMJSA-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)