Ligand profile

AEI

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

Bound to: KP13_05661 — L-asparaginase 1

Via homolog PDB 6v24 UniProt P00805 Formula C₈H₁₄N₂O₆
Mol. weight 234.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AEI
PDB
6v24
UniProt (similar protein)
P00805
Target protein
KP13_05661

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.21 Da
LogP (Crippen) -1.87
H-bond donors 4
H-bond acceptors 6
TPSA 152.94 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.62
Formula C₈H₁₄N₂O₆

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 152.9
  • −1 ≤ LogP ≤ 5 -1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.2
  • LogP ≤ 5 -1.87
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 152.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N
InChI 
InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
InChIKey 
YWWVQWYBVSCACV-IWGUZYHVSA-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
PF00710' 'PF17763

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_05661.

PDB 2

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)