Ligand profile

ZINC2069469067

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₇H₃₁N₂O₆⁺
Tanimoto 0.71
Mol. weight 359.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2069469067
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 359.44 Da
LogP (Crippen) -0.32
H-bond donors 0
H-bond acceptors 6
TPSA 74.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.76
Formula C₁₇H₃₁N₂O₆⁺

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 74.3
  • −1 ≤ LogP ≤ 5 -0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.4
  • LogP ≤ 5 -0.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 74.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C17H31N2O6/c1-19(2,3)7-9-23-11-13-25-15-14-24-12-10-22-8-6-18-16(20)4-5-17(18)21/h4-5H,6-15H2,1-3H3/q+1
InChIKey 
FBADSKKKJZEQPB-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)