Ligand profile

26M

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 4mho UniProt P00489 Formula C₂₀H₂₃NO₇
Mol. weight 389.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
26M
PDB
4mho
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.40 Da
LogP (Crippen) -0.35
H-bond donors 5
H-bond acceptors 7
TPSA 128.48 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.35
Formula C₂₀H₂₃NO₇

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 128.5
  • −1 ≤ LogP ≤ 5 -0.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.4
  • LogP ≤ 5 -0.35
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 128.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2ccc(cc2)OCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C20H23NO7/c22-10-15-17(24)18(25)19(26)20(28-15)21-16(23)11-27-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17-20,22,24-26H,10-11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
InChIKey 
NSADEBQKFSASLM-XIKSMUEASA-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)