Ligand profile

ZINC1857792820

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₄H₂₄N₂O₆
Tanimoto 0.80
Mol. weight 316.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857792820
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 316.35 Da
LogP (Crippen) -1.06
H-bond donors 1
H-bond acceptors 7
TPSA 100.32 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.71
Formula C₁₄H₂₄N₂O₆

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 100.3
  • −1 ≤ LogP ≤ 5 -1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 -1.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 100.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C14H24N2O6/c15-3-5-19-7-9-21-11-12-22-10-8-20-6-4-16-13(17)1-2-14(16)18/h1-2H,3-12,15H2
InChIKey 
IXEVRKYHIRYVSH-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)