Ligand profile

ZINC145341967

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₀H₂₈N₂O₉
Tanimoto 1.00
Mol. weight 440.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC145341967
UniProt (similar protein)
Q03555
Tanimoto
1.000
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.45 Da
LogP (Crippen) -1.08
H-bond donors 0
H-bond acceptors 9
TPSA 120.91 Ų
Rotatable bonds 18
Aromatic rings 0 / 2
Heavy atoms 31
Fraction sp³ C 0.60
Formula C₂₀H₂₈N₂O₉

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 120.9
  • −1 ≤ LogP ≤ 5 -1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.4
  • LogP ≤ 5 -1.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 120.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C20H28N2O9/c23-17-1-2-18(24)21(17)5-7-27-9-11-29-13-15-31-16-14-30-12-10-28-8-6-22-19(25)3-4-20(22)26/h1-4H,5-16H2
InChIKey 
DDMVLALITLUWEX-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)