Ligand profile

OGA

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

Bound to: KP13_01352 — Elongation factor Tu

Via homolog PDB 4iw3 UniProt Q88QP8 Formula C₄H₅NO₅
Mol. weight 147.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OGA
PDB
4iw3
UniProt (similar protein)
Q88QP8
Target protein
KP13_01352

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 147.09 Da
LogP (Crippen) -1.73
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.25
Formula C₄H₅NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 -1.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 147.1
  • LogP ≤ 5 -1.73
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)O)NC(=O)C(=O)O
InChI 
InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
InChIKey 
BIMZLRFONYSTPT-UHFFFAOYSA-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
PF00009' 'PF13640

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_01352.

PDB 19

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)