Ligand profile

ZINC96503541

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₇H₂₇NO₉
Tanimoto 0.71
Mol. weight 389.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96503541
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 389.40 Da
LogP (Crippen) -0.53
H-bond donors 1
H-bond acceptors 8
TPSA 120.83 Ų
Rotatable bonds 18
Aromatic rings 0 / 1
Heavy atoms 27
Fraction sp³ C 0.71
Formula C₁₇H₂₇NO₉

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 120.8
  • −1 ≤ LogP ≤ 5 -0.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.4
  • LogP ≤ 5 -0.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 120.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C17H27NO9/c19-15-1-2-16(20)18(15)4-6-24-8-10-26-12-14-27-13-11-25-9-7-23-5-3-17(21)22/h1-2H,3-14H2,(H,21,22)
InChIKey 
HFYDLVZXYONWDG-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)