Ligand profile

ZINC2939574

Virtual-screening candidate from ZINC.

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog UniProt P09467 Formula C₁₃H₁₀O₆
Tanimoto 1.00
Mol. weight 262.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2939574
UniProt (similar protein)
P09467
Tanimoto
1.000
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.22 Da
LogP (Crippen) 2.35
H-bond donors 2
H-bond acceptors 4
TPSA 96.97 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.08
Formula C₁₃H₁₀O₆

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 97.0
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.2
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 97.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1
InChI 
InChI=1S/C13H10O6/c1-18-8-4-2-7(3-5-8)11-10(13(16)17)9(6-19-11)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKey 
QPGWVRKHYHUXOV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
93V
Homolog
P09467

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_2839.

PDB 35

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)