Ligand profile

ZINC108477652

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P31677 Formula C₉H₁₄FN₂O₁₄P₃
Tanimoto 0.69
Mol. weight 486.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC108477652
UniProt (similar protein)
P31677
Tanimoto
0.688
Target protein
VK055_0055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.13 Da
LogP (Crippen) -1.52
H-bond donors 6
H-bond acceptors 11
TPSA 244.14 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.56
Formula C₉H₁₄FN₂O₁₄P₃

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 244.1
  • −1 ≤ LogP ≤ 5 -1.52
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 486.1
  • LogP ≤ 5 -1.52
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 244.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2F)c(=O)[nH]1
InChI 
InChI=1S/C9H14FN2O14P3/c10-6-7(14)4(24-8(6)12-2-1-5(13)11-9(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
InChIKey 
HCXHLIFQJYSIBK-CCXZUQQUSA-N

Provenance

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

Method
LigQ nearest_k
Query
U2F
Homolog
P31677

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 7

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)