Ligand profile

ZINC110347779

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0J9WZA6 Formula C₁₄H₂₆N₃O₁₂P₂⁺
Tanimoto 0.67
Mol. weight 490.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC110347779
UniProt (similar protein)
A0A0J9WZA6
Tanimoto
0.667
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.32 Da
LogP (Crippen) -1.89
H-bond donors 5
H-bond acceptors 11
TPSA 206.84 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 31
Fraction sp³ C 0.71
Formula C₁₄H₂₆N₃O₁₂P₂⁺

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 206.8
  • −1 ≤ LogP ≤ 5 -1.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 490.3
  • LogP ≤ 5 -1.89
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 206.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C14H25N3O12P2/c1-17(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H2-,15,18,21,22,23,24,25)/p+1/t9-,11+,12+,13-/m0/s1
InChIKey 
HLGXKBPFICLHPF-SQNXGDPESA-O

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)