Receptor
PDB id Resolution Class Description Source Keywords
3zlq 2.1 Å EC: 3.4.23.45 BACE2 XAPERONE COMPLEX HOMO SAPIENS HYDROLASE-IMMUNE SYSTEM COMPLEX
Ref.: BETA-SECRETASE (BACE1) INHIBITORS WITH HIGH IN VIVO EFFICACY SUITABLE FOR CLINICAL EVALUATION IN ALZHEI DISEASE. J.MED.CHEM. V. 56 3980 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6T9 A:1398;
B:1398;
 Valid;
Valid;
 none;
none;
 ic50 = 0.904 uM
408.374 C19 H19 F3 N4 O3 CCOc1...
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: 6T9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 6T9 1 1
2 1HO 0.485437 0.787879
3 6Z0 0.438095 0.8125
4 1H8 0.436893 0.779412
5 1H6 0.428571 0.84127
6 1H7 0.428571 0.84127
7 1HQ 0.415094 0.761194
8 8T3 0.409524 0.619718
9 0B6 0.40566 0.764706
10 1H5 0.4 0.787879
Similar Ligands (3D)
Ligand no: 1; Ligand: 6T9; Similar ligands found: 15
No: Ligand Similarity coefficient
1 EJ7 0.9634
2 C83 0.9420
3 C6U 0.9349
4 D9W 0.9290
5 66F 0.9120
6 M7D 0.9096
7 WZV 0.9049
8 1HH 0.8915
9 1HG 0.8906
10 1HL 0.8822
11 0B5 0.8796
12 5T8 0.8744
13 1HJ 0.8719
14 P6J 0.8703
15 1HM 0.8655
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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