Receptor
PDB id Resolution Class Description Source Keywords
4BTL 2.5 Å EC: 3.1.1.7 AROMATIC INTERACTIONS IN ACETYLCHOLINESTERASE-INHIBITOR COMP MUS MUSCULUS ACETYLCHOLINESTERASE HYDROLASE INHIBITOR
Ref.: DIVERGENT STRUCTURE-ACTIVITY RELATIONSHIPS OF STRUC SIMILAR ACETYLCHOLINESTERASE INHIBITORS. J.MED.CHEM. V. 56 7615 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GZ A:1543;
B:1544;
A:1549;
B:1552;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 2.5 uM
427.902 C18 H22 Cl N3 O5 S CCN(C...
NAG B:1546;
B:1548;
A:1547;
A:1544;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
EDO A:1551;
B:1554;
A:1548;
B:1549;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PE3 B:1551;
A:1553;
A:1545;
B:1545;
B:1553;
B:1555;
B:1550;
B:1547;
A:1552;
A:1546;
A:1550;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
634.751 C28 H58 O15 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EHZ 2.5 Å EC: 3.1.1.7 MACHE-SYN TZ2PA5 COMPLEX FROM AN EQUIMOLAR MIXTURE OF THE SY ISOMERS MUS MUSCULUS ACETYLCHOLINESTERASE INHIBITOR CLICK CHEMISTRY TRIAZOLE
Ref.: STERIC AND DYNAMIC PARAMETERS INFLUENCING IN SITU CYCLOADDITIONS TO FORM TRIAZOLE INHIBITORS WITH CRY ACETYLCHOLINESTERASE. J.AM.CHEM.SOC. V. 138 1611 2016
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
2 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
3 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
4 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
5 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
6 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
7 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
8 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
9 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
10 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
11 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
12 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
13 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
14 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
15 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
16 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
17 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
18 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
19 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
20 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
21 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
22 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
23 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
24 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
25 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
26 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
27 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
28 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
29 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
30 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
31 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
32 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
70% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
2 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
3 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
4 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
5 1P0M - CHT C5 H14 N O C[N+](C)(C....
6 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
7 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
8 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
9 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
10 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
11 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
12 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
13 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
14 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
15 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
16 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
17 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
18 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
19 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
20 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
21 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
22 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
23 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
24 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
25 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
26 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
27 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
28 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
29 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
30 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
31 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
32 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
33 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
34 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
35 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
36 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
37 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
38 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
39 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
40 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
41 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
42 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
43 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
44 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
45 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
46 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
47 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
48 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
49 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
50 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
51 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
52 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
53 2VJB - CCD C8 H20 N O C[C@H](CCC....
54 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
55 2ACK - EDR C10 H16 N O CC[N+](C)(....
56 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
57 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
58 2C58 - ETM C5 H14 N S C[N+](C)(C....
59 2VJC - CHH C8 H18 N O CC(=O)CCC[....
60 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
61 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
62 1GQR - SAF C10 H15 N O C[C@@H](c1....
63 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
64 2VJD - CCD C8 H20 N O C[C@H](CCC....
65 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
66 2VJA - CCD C8 H20 N O C[C@H](CCC....
67 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
68 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
69 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
70 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
71 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
72 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
73 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
74 2C5G - ETM C5 H14 N S C[N+](C)(C....
75 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
76 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
77 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
78 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
79 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
80 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
81 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
82 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
83 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
84 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
85 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
50% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
2 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
3 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
4 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
5 1P0M - CHT C5 H14 N O C[N+](C)(C....
6 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
7 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
8 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
9 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
10 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
11 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
12 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
13 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
14 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
15 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
16 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
17 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
18 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
19 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
20 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
21 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
22 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
23 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
24 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
25 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
26 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
27 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
28 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
29 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
30 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
31 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
32 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
33 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
34 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
35 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
36 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
37 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
38 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
39 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
40 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
41 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
42 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
43 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
44 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
45 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
46 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
47 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
48 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
49 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
50 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
51 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
52 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
53 2VJB - CCD C8 H20 N O C[C@H](CCC....
54 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
55 2ACK - EDR C10 H16 N O CC[N+](C)(....
56 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
57 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
58 2C58 - ETM C5 H14 N S C[N+](C)(C....
59 2VJC - CHH C8 H18 N O CC(=O)CCC[....
60 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
61 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
62 1GQR - SAF C10 H15 N O C[C@@H](c1....
63 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
64 2VJD - CCD C8 H20 N O C[C@H](CCC....
65 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
66 2VJA - CCD C8 H20 N O C[C@H](CCC....
67 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
68 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
69 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
70 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
71 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
72 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
73 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
74 2C5G - ETM C5 H14 N S C[N+](C)(C....
75 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
76 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
77 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
78 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
79 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
80 2H7C - SIA C11 H19 N O9 CC(=O)N[C@....
81 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
82 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
83 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
84 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
85 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
86 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
87 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
88 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 5GZ 1 1
2 B3W 0.464789 0.725
3 B3V 0.4 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EHZ; Ligand: 5NZ; 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: 5ehz.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EHZ; Ligand: 5NZ; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 5ehz.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AOA PPI 0.0003818 0.53686 19.5804
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