Ligand profile

ZINC2069557053

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₉H₃₅N₂O₇⁺
Tanimoto 0.71
Mol. weight 403.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2069557053
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 403.50 Da
LogP (Crippen) -0.30
H-bond donors 0
H-bond acceptors 7
TPSA 83.53 Ų
Rotatable bonds 18
Aromatic rings 0 / 1
Heavy atoms 28
Fraction sp³ C 0.79
Formula C₁₉H₃₅N₂O₇⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 83.5
  • −1 ≤ LogP ≤ 5 -0.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.5
  • LogP ≤ 5 -0.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C19H35N2O7/c1-21(2,3)7-9-25-11-13-27-15-17-28-16-14-26-12-10-24-8-6-20-18(22)4-5-19(20)23/h4-5H,6-17H2,1-3H3/q+1
InChIKey 
JFBCEQJDBKWHOL-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)