Ligand profile

22H

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

Bound to: KP13_00117 — N-acetylmuramic acid 6-phosphate etherase

Via homolog PDB 4lzj UniProt P44862 Formula C₁₁H₂₂NO₁₁P
Mol. weight 375.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
22H
PDB
4lzj
UniProt (similar protein)
P44862
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.27 Da
LogP (Crippen) -2.83
H-bond donors 7
H-bond acceptors 8
TPSA 203.08 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.82
Formula C₁₁H₂₂NO₁₁P

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 203.1
  • −1 ≤ LogP ≤ 5 -2.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 375.3
  • LogP ≤ 5 -2.83
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 203.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI 
InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
InChIKey 
JLFWJRHCFGCYAT-TVVSKHENSA-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
PF20741' 'PF22645

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_00117.

PDB 16

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

Ligand PDB entry

ChEMBL 60

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)