Ligand profile

9LE

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P00489 Formula C₁₉H₂₁N₃O₄
pchembl 6.90 ~125.9 nM
Mol. weight 355.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9LE
UniProt (similar protein)
P00489
pchembl
6.900 (~125.9 nM)
Target protein
VK055_3684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.39 Da
LogP (Crippen) 0.71
H-bond donors 5
H-bond acceptors 6
TPSA 124.62 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 26
Fraction sp³ C 0.32
Formula C₁₉H₂₁N₃O₄

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 124.6
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N
InChI 
InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
InChIKey 
VXVNVASERGBQNT-DUQPFJRNSA-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)