Ligand profile

ZINC11799246

Virtual-screening candidate from ZINC.

Bound to: VK055_1890 — acireductone dioxygenase

Via homolog UniProt Q99JT9 Formula C₁₂H₂₅NO₂
Tanimoto 0.64
Mol. weight 215.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11799246
UniProt (similar protein)
Q99JT9
Tanimoto
0.636
Target protein
VK055_1890

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.34 Da
LogP (Crippen) 2.75
H-bond donors 1
H-bond acceptors 2
TPSA 40.54 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₅NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.3
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN(CCCC)CCCC(=O)O
InChI 
InChI=1S/C12H25NO2/c1-3-5-9-13(10-6-4-2)11-7-8-12(14)15/h3-11H2,1-2H3,(H,14,15)
InChIKey 
APLNOXBBAYPPBU-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
LEA
Homolog
Q99JT9

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_1890.

PDB 4

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)