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...
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90% Homology Family
Leader
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
Members (2)
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 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
70% Homology Family (2)
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 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
50% Homology Family (2)
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 3ZLQ ic50 = 0.904 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6T9; Similar ligands found: 9
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 1H5 0.4 0.787879
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZLQ; Ligand: 6T9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3zlq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZLQ; Ligand: 6T9; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 3zlq.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IG0 VIB 0.005742 0.43507 2.82132
2 3WCS MAN NAG 0.01696 0.41094 3.27869
3 5FUI APY 0.009655 0.4115 3.78788
4 4RDL FUC GAL NDG FUC 0.02549 0.40303 4.91803
5 3KA2 2NC 0.0005344 0.48329 4.92611
6 1G7C 5GP 0.007484 0.41982 5.7377
7 5U5G 7VD 0.02693 0.40058 5.7377
8 4O48 ASP 0.01475 0.41544 6.55738
9 4G86 BNT 0.01131 0.42268 8.19672
10 3SM2 478 0.001557 0.45035 8.33333
11 2GMM MAN MAN 0.01644 0.41586 8.73016
12 2NCD ADP 0.02401 0.40438 9.01639
13 3GGU 017 0.001376 0.44085 9.09091
14 3S43 478 0.001778 0.43744 9.09091
15 4L1A AB1 0.001483 0.43117 9.09091
16 4NJS G08 0.002865 0.43104 9.09091
17 2O4N TPV 0.006245 0.4091 9.09091
18 5N9X THR 0.02922 0.4012 9.83607
19 2FXD DR7 0.0007916 0.45294 10.101
20 3U7S 017 0.001351 0.43638 10.101
21 1BAI 0Q4 0.0007891 0.45146 10.4839
22 3T3C 017 0.0007817 0.45163 12.1212
23 1BXO PP7 0.000007501 0.43022 18.2663
24 5JBE MAL 0.01608 0.40441 18.8525
25 5HCT 61P 0.000145 0.43418 27.9793
26 5H6S HDH 0.0116 0.42072 29.5082
27 2QZX IVA VAL VAL STA ALA STA 0.00008752 0.46202 30.117
28 4ER2 IVA VAL VAL STA ALA STA 0.00003358 0.52745 33.0303
29 1ZAP A70 0.00002796 0.51693 33.6257
30 3FV3 IVA VAL VAL STA ALA STA 0.00002581 0.45161 33.6283
31 2BJU IH4 0.00002282 0.51898 37.8238
32 1WKR IVA VAL VAL STA ALA STA 0.00003197 0.47844 42.3529
33 1J71 THR ILE THR SER 0.0007055 0.48519 42.515
34 4ZL4 4PK 0.00001521 0.46759 43.2642
35 4CKU P2F 0.00003214 0.41474 44.6809
36 3EMY IVA VAL VAL STA ALA STA 0.000009269 0.52636 45.2888
37 1IZE IVA VAL VAL STA ALA STA 0.00001935 0.47824 45.8204
38 1FQ5 0GM 0.00001423 0.52797 48.0243
39 3D91 REM 0.00002631 0.59214 48.0938
40 1CZI PRO PHI SMC NOR 0.00001336 0.51862 48.2972
41 1LYB IVA VAL VAL STA ALA STA 0.00001958 0.52189 48.5477
42 3O9L LPN 0.000004701 0.56785 49.3976
43 1QRP HH0 0.000008395 0.53396 50
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