Ligand profile

AAC

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

Bound to: VK055_0143 — FAD dependent oxidoreductase family protein

Via homolog PDB 1ng3 UniProt O31616 Formula C₄H₇NO₃
Mol. weight 117.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AAC
PDB
1ng3
UniProt (similar protein)
O31616
Target protein
VK055_0143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 117.10 Da
LogP (Crippen) -0.79
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.50
Formula C₄H₇NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 -0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 117.1
  • LogP ≤ 5 -0.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCC(=O)O
InChI 
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKey 
OKJIRPAQVSHGFK-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
PF01266

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0143.

PDB 8

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)