Ligand profile

3UA

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

Bound to: VK055_5034 — UDP-galactopyranose mutase

Via homolog PDB 4rpk UniProt P9WIQ1 Formula C₁₅H₂₀F₄N₂O₁₅P₂
Mol. weight 606.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3UA
PDB
4rpk
UniProt (similar protein)
P9WIQ1
Target protein
VK055_5034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 606.26 Da
LogP (Crippen) -2.24
H-bond donors 7
H-bond acceptors 14
TPSA 256.53 Ų
Rotatable bonds 10
Aromatic rings 1 / 3
Heavy atoms 38
Fraction sp³ C 0.73
Formula C₁₅H₂₀F₄N₂O₁₅P₂

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 256.5
  • −1 ≤ LogP ≤ 5 -2.24
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 606.3
  • LogP ≤ 5 -2.24
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 256.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@@H](O3)[C@@H](CO)O)(F)F)(F)F)O)O
InChI 
InChI=1S/C15H20F4N2O15P2/c16-14(17)10(5(23)3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(25)9(26)11(33-6)21-2-1-7(24)20-13(21)27/h1-2,5-6,8-12,22-23,25-26H,3-4H2,(H,28,29)(H,30,31)(H,20,24,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1
InChIKey 
QGSSIXQRPAELEQ-UMEAPJPCSA-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
PF03275' 'PF13450

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_5034.

PDB 7

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)