Ligand profile

B0Z

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 5owz UniProt P00489 Formula C₁₅H₁₆F₃N₃O₅
Mol. weight 375.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
B0Z
PDB
5owz
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.30 Da
LogP (Crippen) 0.01
H-bond donors 5
H-bond acceptors 7
TPSA 131.72 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.47
Formula C₁₅H₁₆F₃N₃O₅

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 131.7
  • −1 ≤ LogP ≤ 5 0.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.3
  • LogP ≤ 5 0.01
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 131.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F
InChI 
InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1
InChIKey 
DRGPMAPBLAZFLD-RMPHRYRLSA-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)