Ligand profile

ZINC1857792836

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₆H₂₈N₂O₇
Tanimoto 0.80
Mol. weight 360.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857792836
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 360.41 Da
LogP (Crippen) -1.05
H-bond donors 1
H-bond acceptors 8
TPSA 109.55 Ų
Rotatable bonds 17
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.75
Formula C₁₆H₂₈N₂O₇

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 109.6
  • −1 ≤ LogP ≤ 5 -1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 -1.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 109.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C16H28N2O7/c17-3-5-21-7-9-23-11-13-25-14-12-24-10-8-22-6-4-18-15(19)1-2-16(18)20/h1-2H,3-14,17H2
InChIKey 
LZKGLTLDTNDDEO-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)