Ligand profile

ZINC842474

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₆H₁₆N₂O₆
Tanimoto 0.71
Mol. weight 452.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC842474
UniProt (similar protein)
Q03555
Tanimoto
0.714
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.42 Da
LogP (Crippen) 4.13
H-bond donors 0
H-bond acceptors 6
TPSA 93.22 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.00
Formula C₂₆H₁₆N₂O₆

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 93.2
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.4
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1
InChI 
InChI=1S/C26H16N2O6/c29-23-13-14-24(30)27(23)17-1-5-19(6-2-17)33-21-9-11-22(12-10-21)34-20-7-3-18(4-8-20)28-25(31)15-16-26(28)32/h1-16H
InChIKey 
NONXVXJKFUTKIT-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
3F7
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)