Ligand profile

ZINC4828816

Virtual-screening candidate from ZINC.

Bound to: VK055_2308 — taurine catabolism dioxygenase TauD, TfdA familyprotein

Via homolog UniProt P76621 Formula C₉H₁₅NO₅
Tanimoto 0.65
Mol. weight 217.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4828816
UniProt (similar protein)
P76621
Tanimoto
0.647
Target protein
VK055_2308

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.22 Da
LogP (Crippen) 1.33
H-bond donors 3
H-bond acceptors 4
TPSA 107.19 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.67
Formula C₉H₁₅NO₅

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 107.2
  • −1 ≤ LogP ≤ 5 1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 107.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCC(CCCC(=O)O)=NO
InChI 
InChI=1S/C9H15NO5/c11-8(12)5-1-3-7(10-15)4-2-6-9(13)14/h15H,1-6H2,(H,11,12)(H,13,14)
InChIKey 
AFCXHQLHGPUFQW-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
GUA
Homolog
P76621

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_2308.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)