Ligand profile

CHEMBL136218

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P11217 Formula C₁₉H₁₇N₃O₂
pchembl 7.25 ~56.2 nM
Mol. weight 319.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL136218
UniProt (similar protein)
P11217
pchembl
7.250 (~56.2 nM)
Target protein
VK055_3684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.36 Da
LogP (Crippen) 2.49
H-bond donors 2
H-bond acceptors 2
TPSA 65.20 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.16
Formula C₁₉H₁₇N₃O₂

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 65.2
  • −1 ≤ LogP ≤ 5 2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.4
  • LogP ≤ 5 2.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)Cc2ccccc21
InChI 
InChI=1S/C19H17N3O2/c1-22-17-9-5-3-7-13(17)11-16(19(22)24)21-18(23)15-10-12-6-2-4-8-14(12)20-15/h2-10,16,20H,11H2,1H3,(H,21,23)
InChIKey 
UXGBWTAKUZNVBG-UHFFFAOYSA-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)