Ligand profile

F85

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3zcr UniProt P00489 Formula C₁₈H₂₆N₂O₇
Mol. weight 382.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F85
PDB
3zcr
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.41 Da
LogP (Crippen) -0.78
H-bond donors 6
H-bond acceptors 7
TPSA 148.35 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.56
Formula C₁₈H₂₆N₂O₇

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 148.3
  • −1 ≤ LogP ≤ 5 -0.78
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 382.4
  • LogP ≤ 5 -0.78
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 148.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI 
InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1
InChIKey 
VMCPCJUGMOJLFS-XYFZXANASA-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)