Ligand profile

CHEMBL196001

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P11217 Formula C₁₉H₁₆N₆O₂
pchembl 6.70 ~199.5 nM
Mol. weight 360.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL196001
UniProt (similar protein)
P11217
pchembl
6.700 (~199.5 nM)
Target protein
VK055_3684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.38 Da
LogP (Crippen) 2.65
H-bond donors 3
H-bond acceptors 6
TPSA 104.70 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.05
Formula C₁₉H₁₆N₆O₂

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 104.7
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 104.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c(Nc2ccc(C(=O)Nc3cc[nH]n3)cc2)nc2ccccc21
InChI 
InChI=1S/C19H16N6O2/c1-25-15-5-3-2-4-14(15)22-17(19(25)27)21-13-8-6-12(7-9-13)18(26)23-16-10-11-20-24-16/h2-11H,1H3,(H,21,22)(H2,20,23,24,26)
InChIKey 
ZLMCYVPSWUZPNR-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)