Ligand profile

GLR

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

Bound to: VK055_4383 — glucarate dehydratase

Via homolog PDB 1ec8 UniProt P0AES2 Formula C₆H₆O₇²⁻
Mol. weight 190.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GLR
PDB
1ec8
UniProt (similar protein)
P0AES2
Target protein
VK055_4383

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 190.11 Da
LogP (Crippen) -4.83
H-bond donors 2
H-bond acceptors 7
TPSA 137.79 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.50
Formula C₆H₆O₇²⁻

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 137.8
  • −1 ≤ LogP ≤ 5 -4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 190.1
  • LogP ≤ 5 -4.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 137.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]
InChI 
InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1
InChIKey 
QUURPCHWPQNNGL-ZAFYKAAXSA-L

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
PF13378

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_4383.

PDB 6

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)