Ligand profile

LX1

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

Bound to: VK055_2874 — 3-keto-L-gulonate 6-phosphate decarboxylase

Via homolog PDB 1q6r UniProt P39304 Formula C₅H₁₃O₇P
Mol. weight 216.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LX1
PDB
1q6r
UniProt (similar protein)
P39304
Target protein
VK055_2874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.13 Da
LogP (Crippen) -1.80
H-bond donors 5
H-bond acceptors 5
TPSA 127.45 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₅H₁₃O₇P

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 127.5
  • −1 ≤ LogP ≤ 5 -1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.1
  • LogP ≤ 5 -1.80
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O
InChI 
InChI=1S/C5H13O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+/m1/s1
InChIKey 
YPXGTKHZRCDZTL-WISUUJSJSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00215

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_2874.

PDB 7

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)