Ligand profile

ZINC25626146

Virtual-screening candidate from ZINC.

Bound to: VK055_0790 — major Facilitator Superfamily protein

Via homolog UniProt J7QAK3 Formula C₈H₁₅NO₈
Tanimoto 0.55
Mol. weight 253.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25626146
UniProt (similar protein)
J7QAK3
Tanimoto
0.552
Target protein
VK055_0790

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.21 Da
LogP (Crippen) -4.38
H-bond donors 7
H-bond acceptors 7
TPSA 167.55 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.75
Formula C₈H₁₅NO₈

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 167.6
  • −1 ≤ LogP ≤ 5 -4.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 253.2
  • LogP ≤ 5 -4.38
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 167.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5+,6-,7-/m1/s1
InChIKey 
QEHGETHQXBNOTO-VYNVVFCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
J0M
Homolog
J7QAK3

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_0790.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)