Ligand profile

PPQ

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

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog PDB 6m7g UniProt Q88LK7 Formula C₅H₁₂NO₄P
Mol. weight 181.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PPQ
PDB
6m7g
UniProt (similar protein)
Q88LK7
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 181.13 Da
LogP (Crippen) -0.31
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.80
Formula C₅H₁₂NO₄P

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 100.6
  • −1 ≤ LogP ≤ 5 -0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 181.1
  • LogP ≤ 5 -0.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[P@](=O)(CC[C@@H](C(=O)O)N)O
InChI 
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKey 
IAJOBQBIJHVGMQ-BYPYZUCNSA-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
PF13420

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_03194.

PDB 3

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

Ligand PDB entry

ZINC 27

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

Compound Similarity (Tanimoto)