Ligand profile

44S

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

Bound to: KP13_03839 — Transaldolase A

Via homolog PDB 4s2b UniProt P0A870 Formula C₆H₁₃O₈P
Mol. weight 244.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
44S
PDB
4s2b
UniProt (similar protein)
P0A870
Target protein
KP13_03839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.14 Da
LogP (Crippen) -2.08
H-bond donors 5
H-bond acceptors 6
TPSA 136.68 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₆H₁₃O₈P

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 136.7
  • −1 ≤ LogP ≤ 5 -2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.1
  • LogP ≤ 5 -2.08
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 136.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H]([C@@H](O[C@H]1O)[C@@H](COP(=O)(O)O)O)O
InChI 
InChI=1S/C6H13O8P/c7-3-1-5(9)14-6(3)4(8)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6-/m1/s1
InChIKey 
YKPKUODDXPUHGL-KVTDHHQDSA-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
PF00923

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03839.

PDB 10

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)