Ligand profile

ZINC106362063

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₂H₃₃NO₁₀
Tanimoto 0.73
Mol. weight 471.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC106362063
UniProt (similar protein)
Q03555
Tanimoto
0.734
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.50 Da
LogP (Crippen) 1.08
H-bond donors 3
H-bond acceptors 9
TPSA 149.85 Ų
Rotatable bonds 7
Aromatic rings 0 / 5
Heavy atoms 33
Fraction sp³ C 0.86
Formula C₂₂H₃₃NO₁₀

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 149.8
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 471.5
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 149.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](CO)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChI 
InChI=1S/C22H33NO10/c1-11-4-5-14-12(2)19(29-17(26)7-6-16(25)23-15(10-24)18(27)28)30-20-22(14)13(11)8-9-21(3,31-20)32-33-22/h11-15,19-20,24H,4-10H2,1-3H3,(H,23,25)(H,27,28)/t11-,12-,13+,14+,15-,19-,20-,21+,22-/m1/s1
InChIKey 
FUBBKKUQLPZKIW-YGLRTSJRSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
D95
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)