Ligand profile

DKY

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3l7a UniProt P00489 Formula C₁₇H₁₈FN₃O₆
Mol. weight 379.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DKY
PDB
3l7a
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.34 Da
LogP (Crippen) -0.55
H-bond donors 4
H-bond acceptors 8
TPSA 133.91 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.35
Formula C₁₇H₁₈FN₃O₆

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 133.9
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.3
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 133.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O
InChI 
InChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1
InChIKey 
PUCZITRLESUWFB-PBEGBBSFSA-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)