Ligand profile

UDX

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

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

Via homolog PDB 1dli UniProt P0C0F4 Formula C₁₄H₂₂N₂O₁₆P₂
Mol. weight 536.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UDX
PDB
1dli
UniProt (similar protein)
P0C0F4
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.28 Da
LogP (Crippen) -4.15
H-bond donors 8
H-bond acceptors 15
TPSA 276.76 Ų
Rotatable bonds 8
Aromatic rings 1 / 3
Heavy atoms 34
Fraction sp³ C 0.71
Formula C₁₄H₂₂N₂O₁₆P₂

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 276.8
  • −1 ≤ LogP ≤ 5 -4.15
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 536.3
  • LogP ≤ 5 -4.15
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 276.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
InChI 
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
InChIKey 
DQQDLYVHOTZLOR-OCIMBMBZSA-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)