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
4M0F 2.3 Å EC: 3.1.1.7 STRUCTURE OF HUMAN ACETYLCHOLINESTERASE IN COMPLEX WITH TERR HOMO SAPIENS ACETYLCHOLINESTERASE HYDROLASE HYDROLASE-HYDROLASE INHIBITCOMPLEX
Ref.: STRUCTURES OF HUMAN ACETYLCHOLINESTERASE BOUND TO DIHYDROTANSHINONE I AND TERRITREM B SHOW PERIPHERAL FLEXIBILITY. ACS MED CHEM LETT V. 4 1091 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
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: E20; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E20 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M0F; Ligand: 1YK; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4m0f.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QF7 ANP 0.009735 0.41052 1.64384
2 2CXG GLC GLC 0.04451 0.40268 1.84502
3 4JIE BMA 0.03394 0.40915 1.98807
4 3K6V CIT 0.02609 0.40568 2.39852
5 4R5Z SIN 0.02445 0.4015 2.7248
6 5KBE IPH 0.04749 0.40099 3.05677
7 1RYO OXL 0.01956 0.40038 3.0581
8 5AWQ GLC GLC 0.03189 0.42601 4.05904
9 4FBL SPD 0.03335 0.40536 5.33808
10 5A6M XYP XYP 0.02709 0.40271 5.37897
11 4WCX ALA 0.04356 0.40857 5.41667
12 1UKG MMA 0.02324 0.41875 5.55556
13 1Q8Q MAN MMA 0.02732 0.41699 5.55556
14 1Q8S MAN MMA 0.03275 0.41195 5.55556
15 2GND MAN 0.03597 0.40926 5.55556
16 2PHU MAN MAN 0.03852 0.40776 5.55556
17 4KAX 4IP 0.03394 0.40891 7.45342
18 2ZSH GA3 0.0001648 0.41163 12.5356
19 3EBL GA4 0.0001901 0.47892 13.1507
20 3LL5 IP8 0.01823 0.42596 16.4659
21 5AOA PPI 0.0003407 0.52077 20.2797
22 1LLF F23 0.0004115 0.41098 43.2584
Pocket No.: 2; Query (leader) PDB : 4M0F; Ligand: 1YK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m0f.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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