Ligand profile

9GP

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3g2j UniProt P00489 Formula C₈H₁₅NO₇
Mol. weight 237.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9GP
PDB
3g2j
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.21 Da
LogP (Crippen) -4.11
H-bond donors 6
H-bond acceptors 7
TPSA 139.48 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.88
Formula C₈H₁₅NO₇

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 139.5
  • −1 ≤ LogP ≤ 5 -4.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 237.2
  • LogP ≤ 5 -4.11
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 139.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CO)O)O)O)O
InChI 
InChI=1S/C8H15NO7/c10-1-3-5(13)6(14)7(15)8(16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6+,7-,8-/m1/s1
InChIKey 
DIGPTJYOVRRBRM-RHROMQPHSA-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)