Ligand profile

ADQ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0055 — alpha,alpha-trehalose-phosphate synthase

Via homolog PDB 5k41 UniProt G7CGT2 Formula C₁₆H₂₅N₅O₁₅P₂
Mol. weight 589.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ADQ
PDB
5k41
UniProt (similar protein)
G7CGT2
Target protein
VK055_0055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 589.34 Da
LogP (Crippen) -3.92
H-bond donors 9
H-bond acceptors 18
TPSA 311.75 Ų
Rotatable bonds 9
Aromatic rings 2 / 4
Heavy atoms 38
Fraction sp³ C 0.69
Formula C₁₆H₂₅N₅O₁₅P₂

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 311.7
  • −1 ≤ LogP ≤ 5 -3.92
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 589.3
  • LogP ≤ 5 -3.92
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 311.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N
InChI 
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
InChIKey 
WFPZSXYXPSUOPY-ROYWQJLOSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00982

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_0055.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)