Ligand profile

LW2

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

Bound to: KP13_03839 — Transaldolase A

Via homolog PDB 5zol UniProt P78055 Formula C₈H₁₀O₃S
Mol. weight 186.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LW2
PDB
5zol
UniProt (similar protein)
P78055
Target protein
KP13_03839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 186.23 Da
LogP (Crippen) 0.73
H-bond donors 2
H-bond acceptors 4
TPSA 57.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.38
Formula C₈H₁₀O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 57.5
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 186.2
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)[C@H]([C@@H](c1cccs1)O)O
InChI 
InChI=1S/C8H10O3S/c1-5(9)7(10)8(11)6-3-2-4-12-6/h2-4,7-8,10-11H,1H3/t7-,8-/m1/s1
InChIKey 
IGRSBLNSJJCYEW-HTQZYQBOSA-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)