Ligand profile

ZINC40576927

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0J9WZA6 Formula C₁₀H₁₇N₂O₁₅P₃
Tanimoto 0.59
Mol. weight 498.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40576927
UniProt (similar protein)
A0A0J9WZA6
Tanimoto
0.586
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.17 Da
LogP (Crippen) -1.85
H-bond donors 6
H-bond acceptors 12
TPSA 253.37 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₂O₁₅P₃

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 253.4
  • −1 ≤ LogP ≤ 5 -1.85
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 498.2
  • LogP ≤ 5 -1.85
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 253.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChI 
InChI=1S/C10H17N2O15P3/c1-23-8-7(14)5(25-9(8)12-3-2-6(13)11-10(12)15)4-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-3,5,7-9,14H,4H2,1H3,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
InChIKey 
BQJWHJWAEOHVCK-ZOQUXTDFSA-N

Provenance

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

Method
LigQ sequence
Query
UGA
Homolog
A0A0J9WZA6

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 5

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)