Receptor
PDB id Resolution Class Description Source Keywords
2VVN 1.85 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH NH-BUTYLTHIAZOLINE BACTEROIDES THETAIOTAOMICRON GLYCOSIDE HYDROLASE COMPLEX HYDROLASE INHIBITOR GLYCOSID
Ref.: A POTENT MECHANISM-INSPIRED O-GLCNACASE INHIBITOR T BLOCKS PHOSPHORYLATION OF TAU IN VIVO. NAT.CHEM.BIOL. V. 4 483 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1716;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NH4 A:1717;
Invalid;
none;
submit data
18.038 H4 N [NH4+...
NHT A:1718;
B:1716;
Valid;
Valid;
none;
none;
submit data
248.299 C9 H16 N2 O4 S CCNC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ABH 1.95 Å EC: 3.2.1.52 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NHT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NHT 1 1
2 NGT 0.54717 0.833333
3 GNL 0.54717 0.833333
4 NB1 0.526316 0.807018
Similar Ligands (3D)
Ligand no: 1; Ligand: NHT; Similar ligands found: 122
No: Ligand Similarity coefficient
1 GC3 0.9576
2 NGO 0.9340
3 NGW 0.9321
4 TNX 0.9234
5 FER 0.9226
6 5FN 0.9174
7 NOK 0.9170
8 YX1 0.9096
9 TL5 0.9092
10 NAG 0.9072
11 NSG 0.9039
12 TLM 0.9020
13 STZ 0.8992
14 AC2 0.8989
15 Q9P 0.8972
16 DEG 0.8958
17 GDL 0.8944
18 PLP 0.8936
19 S8D 0.8933
20 G6P 0.8928
21 LTM 0.8927
22 PW1 0.8905
23 4WF 0.8905
24 K3Q 0.8902
25 TL6 0.8897
26 L21 0.8887
27 NDG 0.8885
28 MPP 0.8884
29 PMP 0.8884
30 EBQ 0.8884
31 TXW 0.8879
32 327 0.8877
33 2K8 0.8874
34 ZZZ 0.8872
35 PLR 0.8851
36 BG6 0.8848
37 GPM 0.8842
38 NIP 0.8839
39 TLE 0.8836
40 M02 0.8832
41 QUB 0.8831
42 3LJ 0.8827
43 GLP 0.8823
44 PXP 0.8813
45 OSB 0.8810
46 GFP 0.8806
47 MW5 0.8804
48 F6P 0.8804
49 GC2 0.8797
50 KG1 0.8794
51 G1P 0.8794
52 4R1 0.8787
53 SJK 0.8787
54 ZEA 0.8786
55 Z25 0.8781
56 SIZ 0.8780
57 MJ5 0.8778
58 JVN 0.8761
59 JVA 0.8760
60 CX4 0.8753
61 RVE 0.8753
62 JV4 0.8752
63 M01 0.8751
64 9R5 0.8750
65 FPL 0.8747
66 PYU 0.8746
67 ZIP 0.8745
68 CH8 0.8738
69 K82 0.8735
70 ONZ 0.8721
71 3RI 0.8720
72 9VZ 0.8720
73 C6Z 0.8719
74 4KR 0.8718
75 JD7 0.8715
76 HVE 0.8715
77 D87 0.8715
78 2KU 0.8712
79 DCZ 0.8709
80 3TC 0.8708
81 H4B 0.8706
82 XQI 0.8706
83 BEU 0.8704
84 14W 0.8703
85 GI1 0.8697
86 BDI 0.8695
87 E9P 0.8686
88 C9E 0.8682
89 GI4 0.8679
90 2JX 0.8667
91 GI2 0.8656
92 TH4 0.8655
93 M1P 0.8649
94 ASC 0.8647
95 AMR 0.8646
96 27K 0.8646
97 B23 0.8641
98 C09 0.8639
99 X04 0.8629
100 67Y 0.8624
101 WL3 0.8624
102 ZYC 0.8620
103 CHQ 0.8619
104 IOP 0.8618
105 LOG 0.8608
106 6Q3 0.8608
107 TLG 0.8602
108 9KZ 0.8598
109 A4V 0.8598
110 I2E 0.8597
111 6HP 0.8596
112 EYY 0.8593
113 DEW 0.8590
114 BQ2 0.8587
115 QIF 0.8584
116 9VQ 0.8582
117 F34 0.8576
118 BGP 0.8566
119 SLC 0.8553
120 B5A 0.8552
121 3JM 0.8543
122 Q5M 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABH; Ligand: YWN; 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: 5abh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5abh.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.7989
2 5M7S NHT 20.7989
3 5UN9 NHT 29.9603
4 5UN9 NHT 29.9603
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