Ligand profile

7O9

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

Bound to: VK055_2988 — proton/sodium-glutamate symport protein

Via homolog PDB 6x14 UniProt O59010 Formula C₁₉H₁₇F₃N₂O₆
Mol. weight 426.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7O9
PDB
6x14
UniProt (similar protein)
O59010
Target protein
VK055_2988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.35 Da
LogP (Crippen) 2.34
H-bond donors 4
H-bond acceptors 5
TPSA 138.95 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.21
Formula C₁₉H₁₇F₃N₂O₆

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 138.9
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.3
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 138.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI 
InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKey 
LPWONNPEPDHEAI-GJZGRUSLSA-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
PF00375

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_2988.

PDB 9

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

Ligand PDB entry

ChEMBL 6

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)