Ligand profile

TX4

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

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

Via homolog PDB 1q6l UniProt P39304 Formula C₄H₁₂NO₈P
Mol. weight 233.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TX4
PDB
1q6l
UniProt (similar protein)
P39304
Target protein
VK055_2874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.11 Da
LogP (Crippen) -2.89
H-bond donors 7
H-bond acceptors 7
TPSA 159.71 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₄H₁₂NO₈P

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 159.7
  • −1 ≤ LogP ≤ 5 -2.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 233.1
  • LogP ≤ 5 -2.89
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 159.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]([C@H](C(NO)O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4?/m0/s1
InChIKey 
CSVKNYIFCYRDJM-URORKIPUSA-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)