Ligand profile

G4E

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

Bound to: P10721

Via homolog PDB 6hh1 UniProt P10721-4 Formula C₂₁H₁₉N₅O
Mol. weight 357.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G4E
PDB
6hh1
UniProt (similar protein)
P10721-4
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.42 Da
LogP (Crippen) 5.02
H-bond donors 2
H-bond acceptors 5
TPSA 75.72 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.10
Formula C₂₁H₁₉N₅O

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 75.7
  • −1 ≤ LogP ≤ 5 5.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 357.4
  • LogP ≤ 5 5.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4
InChI 
InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKey 
FRUZWHLTFSTCFH-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
PDB
Binding sites
PF07714

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 232

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)