Ligand profile

UPG

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

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

Via homolog PDB 3vtf UniProt A1RUM9 Formula C₁₅H₂₄N₂O₁₇P₂
Mol. weight 566.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UPG
PDB
3vtf
UniProt (similar protein)
A1RUM9
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 566.30 Da
LogP (Crippen) -4.79
H-bond donors 9
H-bond acceptors 16
TPSA 296.99 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 36
Fraction sp³ C 0.73
Formula C₁₅H₂₄N₂O₁₇P₂

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 297.0
  • −1 ≤ LogP ≤ 5 -4.79
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 566.3
  • LogP ≤ 5 -4.79
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 297.0
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)CO)O)O)O)O)O
InChI 
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey 
HSCJRCZFDFQWRP-JZMIEXBBSA-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
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)