Ligand profile

SXM

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

Bound to: VK055_0210 — sulfate permease family protein

Via homolog PDB 3ny7 UniProt P0AFR2 Formula C₁₄H₂₅N₂O₁₀PS
Mol. weight 444.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SXM
PDB
3ny7
UniProt (similar protein)
P0AFR2
Target protein
VK055_0210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.40 Da
LogP (Crippen) -1.16
H-bond donors 6
H-bond acceptors 8
TPSA 199.56 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.71
Formula C₁₄H₂₅N₂O₁₀PS

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 199.6
  • −1 ≤ LogP ≤ 5 -1.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 444.4
  • LogP ≤ 5 -1.16
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 199.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
InChI 
InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1
InChIKey 
RNFWAFOKCVKQGB-GFCCVEGCSA-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
PF00550' 'PF01740

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_0210.

PDB 3

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)