Ligand profile

E4P

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

Bound to: KP13_03839 — Transaldolase A

Via homolog PDB 3s1u UniProt Q9HKI3 Formula C₄H₉O₇P
Mol. weight 200.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E4P
PDB
3s1u
UniProt (similar protein)
Q9HKI3
Target protein
KP13_03839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.08 Da
LogP (Crippen) -1.98
H-bond donors 4
H-bond acceptors 5
TPSA 124.29 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.75
Formula C₄H₉O₇P

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 124.3
  • −1 ≤ LogP ≤ 5 -1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.1
  • LogP ≤ 5 -1.98
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@H]([C@H](C=O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
InChIKey 
NGHMDNPXVRFFGS-IUYQGCFVSA-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)