Receptor
PDB id Resolution Class Description Source Keywords
4UWH 1.93 Å EC: 2.7.1.137 DISCOVERY OF (2S)-8-((3R)-3-METHYLMORPHOLIN-4-YL)-1-(3- METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2H- P YRIMIDO(1,2-A)PYRIMIDIN-6-ONE: A NOVEL POTENT AND SE LECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF SOLID TUM ORS HOMO SAPIENS TRANSFERASE LIPID KINASE AUTOPHAGY INHIBITOR
Ref.: DISCOVERY OF (2S)-8-[(3R)-3-METHYLMORPHOLIN-4-YL]-1 METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO PYRIMIDO[1,2-A]PYRIMIDIN-6-ONE: A NOVEL POTENT AND SELECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF S TUMORS. J.MED.CHEM. V. 5
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1874;
A:1875;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
JXM A:1876;
Valid;
none;
ic50 = 3 nM
424.417 C20 H23 F3 N4 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I3U 2.09 Å EC: 2.7.1.137 OPTIMIZATION OF POTENT AND SELECTIVE ATM INHIBITORS SUITABLE PROOF-OF-CONCEPT STUDY IN HUNTINGTON'S DISEASE MODELS HOMO SAPIENS ATM SURROGATE VPS34 KINASE HUNTINGTON-prime S DISEASE LYASE
Ref.: OPTIMIZATION OF POTENT AND SELECTIVE ATAXIA TELANGIECTASIA-MUTATED INHIBITORS SUITABLE FOR A PROOF-OF-CONCEPT STUDY IN HUNTINGTON'S DISEASE MODE J.MED.CHEM. V. 62 2988 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6I3U ic50 = 0.0006 uM H2E C29 H32 N2 O5 S C[C@H](CN1....
2 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6I3U ic50 = 0.0006 uM H2E C29 H32 N2 O5 S C[C@H](CN1....
2 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6I3U ic50 = 0.0006 uM H2E C29 H32 N2 O5 S C[C@H](CN1....
2 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JXM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JXM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JXM; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6I3U; Ligand: H2E; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6i3u.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6EZ6 C5Z 33.8211
2 5AE9 OKO 33.8211
3 6PYR P5J 33.9837
4 5FI4 5XV 35.7724
5 5DXT 5H5 35.7724
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