Receptor
PDB id Resolution Class Description Source Keywords
6JSZ 1.53 Å EC: 3.4.23.45 BACE2 XAPERONE COMPLEX WITH N-{3-[(5R)-3-AMINO-5-METHYL-9,9- 9LAMBDA6-DITHIA-4-AZASPIRO[5.5]UNDEC-3-EN-5-YL]-4-FLUOROPHE( FLUOROMETHOXY)PYRAZINE-2-CARBOXAMIDE HOMO SAPIENS BACE2 HYDROLASE HYDROLASE-IMMUNE SYSTEM COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF SELECTIVE BETA-SITE AMYLO PRECURSOR PROTEIN CLEAVING ENZYME 1 (BACE1) INHIBIT TARGETING THE FLAP TO GAIN SELECTIVITY OVER BACE2. J.MED.CHEM. V. 62 5080 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C7O A:401;
 Valid;
 none;
 ic50 = 1.9 nM
511.565 C21 H23 F2 N5 O4 S2 C[C@]...
CL A:402;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JSZ 1.53 Å EC: 3.4.23.45 BACE2 XAPERONE COMPLEX WITH N-{3-[(5R)-3-AMINO-5-METHYL-9,9- 9LAMBDA6-DITHIA-4-AZASPIRO[5.5]UNDEC-3-EN-5-YL]-4-FLUOROPHE( FLUOROMETHOXY)PYRAZINE-2-CARBOXAMIDE HOMO SAPIENS BACE2 HYDROLASE HYDROLASE-IMMUNE SYSTEM COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF SELECTIVE BETA-SITE AMYLO PRECURSOR PROTEIN CLEAVING ENZYME 1 (BACE1) INHIBIT TARGETING THE FLAP TO GAIN SELECTIVITY OVER BACE2. J.MED.CHEM. V. 62 5080 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 6JSZ ic50 = 1.9 nM C7O C21 H23 F2 N5 O4 S2 C[C@]1(C2(....
3 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 6JSZ ic50 = 1.9 nM C7O C21 H23 F2 N5 O4 S2 C[C@]1(C2(....
3 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZKS - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
2 6JSZ ic50 = 1.9 nM C7O C21 H23 F2 N5 O4 S2 C[C@]1(C2(....
3 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C7O; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 C7O 1 1
2 C83 0.567308 0.710843
3 C7X 0.558559 0.743902
4 C6R 0.558559 0.743902
5 C86 0.542056 0.694118
6 0B5 0.495495 0.662791
7 EJ7 0.403509 0.622222
Similar Ligands (3D)
Ligand no: 1; Ligand: C7O; 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 : 6JSZ; Ligand: C7O; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6jsz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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