Ligand profile

ZINC1857792026

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₂H₃₂N₂O₁₀
Tanimoto 1.00
Mol. weight 484.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857792026
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 484.50 Da
LogP (Crippen) -1.06
H-bond donors 0
H-bond acceptors 10
TPSA 130.14 Ų
Rotatable bonds 21
Aromatic rings 0 / 2
Heavy atoms 34
Fraction sp³ C 0.64
Formula C₂₂H₃₂N₂O₁₀

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 130.1
  • −1 ≤ LogP ≤ 5 -1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.5
  • LogP ≤ 5 -1.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C22H32N2O10/c25-19-1-2-20(26)23(19)5-7-29-9-11-31-13-15-33-17-18-34-16-14-32-12-10-30-8-6-24-21(27)3-4-22(24)28/h1-4H,5-18H2
InChIKey 
GXEDYPGTUIAJRU-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)