Ligand profile

ZINC253681771

Virtual-screening candidate from ZINC.

Bound to: VK055_4263 — sucrose-6-phosphate hydrolase

Via homolog UniProt Q93X60 Formula C₁₂H₂₅NO₄
Tanimoto 0.54
Mol. weight 247.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253681771
UniProt (similar protein)
Q93X60
Tanimoto
0.538
Target protein
VK055_4263

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.34 Da
LogP (Crippen) -0.63
H-bond donors 5
H-bond acceptors 5
TPSA 92.95 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₂H₂₅NO₄

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 -0.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.3
  • LogP ≤ 5 -0.63
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3/t8-,9+,10-,11-,12-/m0/s1
InChIKey 
CNCWFVJLRHKDJX-OSUNSFLBSA-N

Provenance

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

Method
LigQ nearest_k
Query
DQQ
Homolog
Q93X60

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_4263.

PDB 2

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)