Ligand profile

ZINC12890045

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q2TU34 Formula C₅H₁₂O₁₂P₂
Tanimoto 0.63
Mol. weight 326.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12890045
UniProt (similar protein)
Q2TU34
Tanimoto
0.632
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.09 Da
LogP (Crippen) -3.03
H-bond donors 7
H-bond acceptors 8
TPSA 203.44 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₅H₁₂O₁₂P₂

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 203.4
  • −1 ≤ LogP ≤ 5 -3.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 326.1
  • LogP ≤ 5 -3.03
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 203.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C5H12O12P2/c6-3-2(1-15-18(9,10)11)16-5(8,4(3)7)17-19(12,13)14/h2-4,6-8H,1H2,(H2,9,10,11)(H2,12,13,14)/t2-,3+,4-,5+/m1/s1
InChIKey 
VIZPZFFVVXGXQO-LECHCGJUSA-N

Provenance

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

Method
LigQ nearest_k
Query
FBP
Homolog
Q2TU34

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)