Ligand profile

GAU

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

Bound to: KP13_01853 — Glutamyl-Q tRNA(Asp) synthetase

Via homolog PDB 2cv1 UniProt P27000 Formula C₅H₁₁NO₃
Mol. weight 133.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GAU
PDB
2cv1
UniProt (similar protein)
P27000
Target protein
KP13_01853

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 133.15 Da
LogP (Crippen) -0.83
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 0.80
Formula C₅H₁₁NO₃

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 83.5
  • −1 ≤ LogP ≤ 5 -0.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 133.1
  • LogP ≤ 5 -0.83
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CC(=O)O)[C@@H](CO)N
InChI 
InChI=1S/C5H11NO3/c6-4(3-7)1-2-5(8)9/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey 
JPYGFLFUDLRNKX-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
PF00749

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_01853.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)