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Receptor
PDB id Resolution Class Description Source Keywords
4EY7 2.35 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF RECOMBINANT HUMAN ACETYLCHOLINESTERASE WITH DONEPEZIL HOMO SAPIENS ACETYLCHOLINESTERASE HYDROLASE DONEPEZIL INHIBITOR HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF HUMAN ACETYLCHOLINESTERASE IN COMPLEX PHARMACOLOGICALLY IMPORTANT LIGANDS. J.MED.CHEM. V. 55 10282 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E20 A:604;
B:605;
Valid;
Valid;
none;
none;
submit data
379.492 C24 H29 N O3 COc1c...
EDO A:605;
A:606;
B:606;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FUC NAG NAG A:601;
B:601;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
NAG B:604;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NO3 B:607;
B:608;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CQW 2.28 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF RECOMBINANT HUMAN ACETYLCHOLINESTERASE WITH VX(-) AND HI-6 HOMO SAPIENS HYDROLASE
Ref.: STRUCTURAL INSIGHTS OF STEREOSPECIFIC INHIBITION OF ACETYLCHOLINESTERASE BY VX AND SUBSEQUENT REACTIVAT HI-6. CHEM. RES. TOXICOL. 2018
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
2 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
3 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
4 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
5 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
6 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
7 6CQY - VX C3 H9 O3 P CCO[P@](=O....
8 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
9 6CQW Kd = 0.00000145 M HI6 C14 H16 N4 O3 c1cc[n+](c....
10 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
70% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 5NN0 ic50 = 0.00103 uM 92H C30 H37 N3 O CN(C)CCN(C....
4 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
5 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
6 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
7 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
8 1P0M - CHT C5 H14 N O C[N+](C)(C....
9 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
10 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
11 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
12 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
13 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
14 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
15 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
16 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
17 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
18 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
19 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
20 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
21 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
22 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
23 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
24 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
25 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
26 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
27 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
28 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
29 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
30 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
31 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
32 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
33 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
34 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
35 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
36 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
37 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
38 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
39 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
40 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
41 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
42 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
43 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
44 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
45 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
46 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
47 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
48 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
49 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
50 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
51 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
52 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
53 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
54 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
55 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
56 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
57 2VJB - CCD C8 H20 N O C[C@H](CCC....
58 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
59 2ACK - EDR C10 H16 N O CC[N+](C)(....
60 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
61 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
62 2C58 - ETM C5 H14 N S C[N+](C)(C....
63 2VJC - CHH C8 H18 N O CC(=O)CCC[....
64 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
65 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
66 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
67 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
68 1GQR - SAF C10 H15 N O C[C@@H](c1....
69 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
70 2VJD - CCD C8 H20 N O C[C@H](CCC....
71 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
72 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
73 2VJA - CCD C8 H20 N O C[C@H](CCC....
74 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
75 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
76 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
77 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
78 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
79 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
80 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
81 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
82 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
83 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
84 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
85 2C5G - ETM C5 H14 N S C[N+](C)(C....
86 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
87 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
88 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
89 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
90 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
91 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
92 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
93 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
94 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
95 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
96 6CQY - VX C3 H9 O3 P CCO[P@](=O....
97 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
98 6CQW Kd = 0.00000145 M HI6 C14 H16 N4 O3 c1cc[n+](c....
99 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
50% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 5NN0 ic50 = 0.00103 uM 92H C30 H37 N3 O CN(C)CCN(C....
4 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
5 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
6 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
7 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
8 1P0M - CHT C5 H14 N O C[N+](C)(C....
9 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
10 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
11 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
12 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
13 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
14 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
15 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
16 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
17 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
18 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
19 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
20 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
21 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
22 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
23 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
24 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
25 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
26 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
27 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
28 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
29 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
30 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
31 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
32 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
33 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
34 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
35 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
36 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
37 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
38 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
39 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
40 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
41 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
42 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
43 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
44 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
45 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
46 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
47 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
48 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
49 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
50 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
51 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
52 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
53 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
54 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
55 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
56 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
57 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
58 2VJB - CCD C8 H20 N O C[C@H](CCC....
59 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
60 2ACK - EDR C10 H16 N O CC[N+](C)(....
61 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
62 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
63 2C58 - ETM C5 H14 N S C[N+](C)(C....
64 2VJC - CHH C8 H18 N O CC(=O)CCC[....
65 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
66 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
67 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
68 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
69 1GQR - SAF C10 H15 N O C[C@@H](c1....
70 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
71 2VJD - CCD C8 H20 N O C[C@H](CCC....
72 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
73 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
74 2VJA - CCD C8 H20 N O C[C@H](CCC....
75 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
76 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
77 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
78 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
79 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
80 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
81 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
82 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
83 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
84 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
85 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
86 2C5G - ETM C5 H14 N S C[N+](C)(C....
87 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
88 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
89 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
90 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
91 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
92 2H7C - SIA C11 H19 N O9 CC(=O)N[C@....
93 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
94 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
95 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
96 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
97 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
98 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
99 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
100 6CQY - VX C3 H9 O3 P CCO[P@](=O....
101 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
102 6CQW Kd = 0.00000145 M HI6 C14 H16 N4 O3 c1cc[n+](c....
103 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
104 6ARX - FLC C6 H5 O7 C(C(=O)[O-....
105 6ARY - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E20; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 E20 1 1
2 DZ7 0.488636 0.93617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CQW; Ligand: HI6; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 6cqw.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2CXG GLC GLC 1.84502
2 2BHW XAT 2.58621
3 1M5B BN1 2.6616
4 1F76 ORO 3.27381
5 1A8S PPI 4.3956
6 2ZX2 RAM 4.61538
7 4OB6 S2T 4.98534
8 5H4S RAM 7.39437
9 1A8U BEZ 7.58123
10 1AUA BOG 9.12162
11 2ZSH GA3 12.5356
12 3EBL GA4 13.1507
13 5HC0 NPO 13.9726
14 5AOA PPI 20.2797
15 1LLF F23 43.2584
Pocket No.: 2; Query (leader) PDB : 6CQW; Ligand: HI6; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6cqw.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZRR 9J3 8.30189
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