Ligand profile

DKX

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3l79 UniProt P00489 Formula C₁₀H₁₃FN₂O₆
Mol. weight 276.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DKX
PDB
3l79
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.22 Da
LogP (Crippen) -2.51
H-bond donors 4
H-bond acceptors 7
TPSA 124.78 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.60
Formula C₁₀H₁₃FN₂O₆

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 124.8
  • −1 ≤ LogP ≤ 5 -2.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.2
  • LogP ≤ 5 -2.51
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 124.8
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]([C@H](O2)CO)O)F)O
InChI 
InChI=1S/C10H13FN2O6/c11-6-7(16)4(3-14)19-9(8(6)17)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3H2,(H,12,15,18)/t4-,6+,7-,8-,9-/m1/s1
InChIKey 
QGWLQEMDCINRKW-PMPOVCSBSA-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
PF00343

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_00667.

PDB 115

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)