Ligand profile

G27

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3684 — glycogen/starch/alpha-glucan phosphorylases family protein

Via homolog UniProt P00489 Formula C₁₅H₂₃NO₃
pchembl 6.08 ~831.8 nM
Mol. weight 265.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G27
UniProt (similar protein)
P00489
pchembl
6.080 (~831.8 nM)
Target protein
VK055_3684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.35 Da
LogP (Crippen) 0.27
H-bond donors 3
H-bond acceptors 4
TPSA 63.93 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.60
Formula C₁₅H₂₃NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.9
  • −1 ≤ LogP ≤ 5 0.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.4
  • LogP ≤ 5 0.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CCC[N@@]2C[C@@H]([C@H]([C@@H](C2)O)O)CO
InChI 
InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
InChIKey 
NKARZGURZMIRMA-RBSFLKMASA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
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 VK055_3684.

PDB 113

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)