Ligand profile

4PW

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

Bound to: KP13_03564 — Gfo/Idh/MocA family oxidoreductase

Via homolog PDB 6a3i UniProt F0M433 Formula C₆H₁₀O₅
Mol. weight 162.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4PW
PDB
6a3i
UniProt (similar protein)
F0M433
Target protein
KP13_03564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 162.14 Da
LogP (Crippen) -2.18
H-bond donors 3
H-bond acceptors 5
TPSA 79.15 Ų
Rotatable bonds 0
Aromatic rings 0 / 2
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₆H₁₀O₅

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 79.2
  • −1 ≤ LogP ≤ 5 -2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 162.1
  • LogP ≤ 5 -2.18
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 79.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O
InChI 
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey 
TWNIBLMWSKIRAT-VFUOTHLCSA-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
PF01408' 'PF22725

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_03564.

PDB 8

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)