Ligand profile

ZINC1529626

Virtual-screening candidate from ZINC.

Bound to: KP13_03839 — Transaldolase A

Via homolog UniProt Q5NFX0 Formula C₅H₁₁O₈P
Tanimoto 0.79
Mol. weight 230.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1529626
UniProt (similar protein)
Q5NFX0
Tanimoto
0.793
Target protein
KP13_03839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.11 Da
LogP (Crippen) -2.62
H-bond donors 5
H-bond acceptors 6
TPSA 144.52 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.80
Formula C₅H₁₁O₈P

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 144.5
  • −1 ≤ LogP ≤ 5 -2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.1
  • LogP ≤ 5 -2.62
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1
InChIKey 
FNZLKVNUWIIPSJ-WHFBIAKZSA-N

Provenance

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

Method
LigQ nearest_k
Query
F6R
Homolog
Q5NFX0

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 11

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)