Ligand profile

GG9

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

Bound to: VK055_1548 — 3-phosphoshikimate 1-carboxyvinyltransferase

Via homolog PDB 2pq9 UniProt P0A6D3 Formula C₁₀H₁₄F₂O₁₄P₂
Mol. weight 458.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GG9
PDB
2pq9
UniProt (similar protein)
P0A6D3
Target protein
VK055_1548

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.15 Da
LogP (Crippen) -1.22
H-bond donors 7
H-bond acceptors 8
TPSA 237.58 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 28
Fraction sp³ C 0.60
Formula C₁₀H₁₄F₂O₁₄P₂

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 237.6
  • −1 ≤ LogP ≤ 5 -1.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.2
  • LogP ≤ 5 -1.22
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 237.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](C(F)F)(C(=O)O)OP(=O)(O)O
InChI 
InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1
InChIKey 
OHXHNRRSMKIHDJ-VFWNUGQXSA-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
PF00275

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_1548.

PDB 9

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

Ligand PDB entry

ChEMBL 14

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)