Ligand profile

ZINC2332239859

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₈H₃₂N₂O₈
Tanimoto 0.80
Mol. weight 404.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2332239859
UniProt (similar protein)
Q03555
Tanimoto
0.800
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.46 Da
LogP (Crippen) -1.03
H-bond donors 1
H-bond acceptors 9
TPSA 118.78 Ų
Rotatable bonds 20
Aromatic rings 0 / 1
Heavy atoms 28
Fraction sp³ C 0.78
Formula C₁₈H₃₂N₂O₈

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 118.8
  • −1 ≤ LogP ≤ 5 -1.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 404.5
  • LogP ≤ 5 -1.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 118.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C18H32N2O8/c19-3-5-23-7-9-25-11-13-27-15-16-28-14-12-26-10-8-24-6-4-20-17(21)1-2-18(20)22/h1-2H,3-16,19H2
InChIKey 
PWJJRTZKMHEQHS-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
3F8
Homolog
Q03555

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_2565.

PDB 10

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)