Ligand profile

ZINC207686398

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0J9WZA6 Formula C₁₀H₁₄F₂N₂O₁₁P₂
Tanimoto 0.58
Mol. weight 438.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC207686398
UniProt (similar protein)
A0A0J9WZA6
Tanimoto
0.582
Target protein
KP13_03794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.17 Da
LogP (Crippen) -1.91
H-bond donors 6
H-bond acceptors 9
TPSA 208.61 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.60
Formula C₁₀H₁₄F₂N₂O₁₁P₂

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 208.6
  • −1 ≤ LogP ≤ 5 -1.91
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 438.2
  • LogP ≤ 5 -1.91
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 208.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)C(F)(F)P(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C10H14F2N2O11P2/c11-10(12,26(19,20)21)27(22,23)24-3-4-6(16)7(17)8(25-4)14-2-1-5(15)13-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,22,23)(H,13,15,18)(H2,19,20,21)/t4-,6+,7+,8-/m1/s1
InChIKey 
JKJYHYKRGKKASI-YDKYIBAVSA-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)