Receptor
PDB id Resolution Class Description Source Keywords
2J7C 2.09 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH PHENYLAMINOMETHYL-DERIVED GLUCOIMIDAZOLE THERMOTOGA MARITIMA FAMILY 1 HYDROLASE INHIBITOR GLYCOSIDASE POLYSACCHARIDE DEGRADATION TRANSITION STATE MIMIC CARBOHYDRATE METABOLISM GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION
Ref.: GLYCOSIDASE INHIBITION: AN ASSESSMENT OF THE BINDING OF 18 PUTATIVE TRANSITION-STATE MIMICS. J.AM.CHEM.SOC. V. 129 2345 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1447;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA B:1447;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
IDE A:1446;
B:1446;
Valid;
Valid;
none;
none;
Ki = 10.7 nM
305.329 C15 H19 N3 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CET 1.97 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE THERMOTOGA MARITIMA GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
18 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
21 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
22 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
23 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
25 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
26 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
27 4IPN - SGC RTG n/a n/a
28 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
29 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
30 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
31 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
32 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
33 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
34 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
35 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
36 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
37 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
38 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
39 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
40 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
41 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
42 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
43 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
44 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
45 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
46 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
47 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
48 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
49 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
50 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
51 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
52 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
53 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
54 4JIE - BMA C6 H12 O6 C([C@@H]1[....
55 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
57 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
58 3AIS - HBK BGC n/a n/a
59 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
60 4PTX - BGC C6 H12 O6 C([C@@H]1[....
61 4PTV - SGC BGC n/a n/a
62 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
63 6RJM - GLC C6 H12 O6 C([C@@H]1[....
64 6RK2 - 6GR C13 H16 O8 c1ccc(c(c1....
65 6RJO - SA0 C13 H18 O7 c1ccc(c(c1....
66 5AYI - BGC C6 H12 O6 C([C@@H]1[....
67 1E56 - BGC HBO n/a n/a
68 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
69 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
70 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
71 1H49 - HBO BGC n/a n/a
72 5GNX - BGC C6 H12 O6 C([C@@H]1[....
73 5GNY - BGC C6 H12 O6 C([C@@H]1[....
74 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
75 2E40 - LGC C6 H10 O6 C([C@@H]1[....
76 3F5K Ki = 0.024 mM BGC BGC BGC BGC BGC n/a n/a
77 7BZM - GIM C8 H13 N2 O4 c1c[n+]2c(....
78 4QLL Ka = 2400 M^-1 BGC BGC BGC BGC n/a n/a
79 4QLJ - BGC BGC BGC BGC n/a n/a
80 3F5J Ki = 0.052 mM BGC BGC BGC BGC n/a n/a
81 4QLK Ka = 1800 M^-1 BGC BGC BGC BGC n/a n/a
82 3F5L Ki = 0.191 mM BGC BGC n/a n/a
83 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
84 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
85 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
86 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
87 1V03 - BGC CCN IPH n/a n/a
88 2O9T - BGC C6 H12 O6 C([C@@H]1[....
89 2O9R Ki = 21 mM SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IDE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IDE 1 1
2 IDD 0.485294 0.877193
Similar Ligands (3D)
Ligand no: 1; Ligand: IDE; Similar ligands found: 67
No: Ligand Similarity coefficient
1 PGI 0.9613
2 NHV 0.9261
3 QDR 0.9117
4 EXP 0.9089
5 0RU 0.9082
6 EBB 0.9067
7 8E6 0.9030
8 C17 0.8994
9 4KN 0.8993
10 1UA 0.8960
11 T5J 0.8945
12 BZD 0.8945
13 KVW 0.8898
14 C18 0.8896
15 JZR 0.8895
16 EX7 0.8892
17 AOB 0.8888
18 8E3 0.8883
19 GDV 0.8867
20 KOT 0.8844
21 8EC 0.8836
22 1UR 0.8827
23 6MY 0.8797
24 PQD 0.8795
25 KVQ 0.8792
26 IW5 0.8775
27 5XM 0.8774
28 GJW 0.8764
29 M62 0.8763
30 G50 0.8761
31 KVN 0.8750
32 4VR 0.8747
33 73E 0.8743
34 F91 0.8730
35 9PC 0.8728
36 B1W 0.8719
37 NOJ BGC 0.8719
38 NNL 0.8718
39 4JV 0.8714
40 KS2 0.8711
41 9OL 0.8706
42 ND5 0.8700
43 IY5 0.8698
44 B1N 0.8694
45 F08 0.8690
46 1UT 0.8656
47 ALJ 0.8652
48 GI2 0.8652
49 2ZI 0.8650
50 CMZ 0.8623
51 YC8 0.8619
52 68C 0.8619
53 ECZ 0.8616
54 29F 0.8609
55 JZ8 0.8603
56 JP8 0.8601
57 LJ2 0.8597
58 KUQ 0.8595
59 1V0 0.8589
60 OAN 0.8583
61 BOG 0.8582
62 9C8 0.8569
63 BBO 0.8564
64 6BK 0.8554
65 1VG 0.8543
66 W2E 0.8538
67 IW3 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CET; Ligand: PGI; 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: 2cet.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CET; Ligand: PGI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2cet.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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