Ligand profile

2T6

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 3kc1 UniProt P09467 Formula C₁₂H₁₁N₂O₅PS
Mol. weight 326.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2T6
PDB
3kc1
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.27 Da
LogP (Crippen) 1.33
H-bond donors 3
H-bond acceptors 5
TPSA 122.74 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.17
Formula C₁₂H₁₁N₂O₅PS

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 122.7
  • −1 ≤ LogP ≤ 5 1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 122.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O
InChI 
InChI=1S/C12H11N2O5PS/c13-12(15)6-1-2-8(19-5-20(16,17)18)10-7(6)3-9-11(10)14-4-21-9/h1-2,4H,3,5H2,(H2,13,15)(H2,16,17,18)
InChIKey 
APAVSBDDVLUPIF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00316

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 34

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 50

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

Compound Similarity (Tanimoto)