Ligand profile

CHEMBL86273

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P51907 Formula C₈H₁₄N₂O₇
pchembl 6.22 ~602.6 nM
Mol. weight 250.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL86273
UniProt (similar protein)
P51907
pchembl
6.220 (~602.6 nM)
Target protein
VK055_2988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.21 Da
LogP (Crippen) -2.94
H-bond donors 6
H-bond acceptors 6
TPSA 170.18 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.62
Formula C₈H₁₄N₂O₇

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 170.2
  • −1 ≤ LogP ≤ 5 -2.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 -2.94
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 170.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O
InChI 
InChI=1S/C8H14N2O7/c1-3(11)5(9)6(14)10-8(17,7(15)16)2-4(12)13/h3,5,11,17H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,5+,8-/m1/s1
InChIKey 
FHARQQFXVGKGKI-UWBRJAPDSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
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 10

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

Ligand PDB entry

ChEMBL 5

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)