Ligand profile

UGA

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: KP13_03794 — UDP-glucose 6-dehydrogenase in cps region

Direct evidence PDB 3pjg UniProt A0A0J9WZA6 Formula C₁₅H₂₂N₂O₁₈P₂
Mol. weight 580.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UGA
PDB
3pjg
UniProt (this protein)
A0A0J9WZA6
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 580.29 Da
LogP (Crippen) -4.70
H-bond donors 9
H-bond acceptors 16
TPSA 314.06 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 37
Fraction sp³ C 0.67
Formula C₁₅H₂₂N₂O₁₈P₂

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 314.1
  • −1 ≤ LogP ≤ 5 -4.70
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 580.3
  • LogP ≤ 5 -4.70
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 314.1
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)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI 
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
InChIKey 
HDYANYHVCAPMJV-LXQIFKJMSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00984' 'PF03720' 'PF03721

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03794.

PDB 4

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)