Receptor
PDB id Resolution Class Description Source Keywords
4a23 2.4 Å EC: 3.1.1.7 MUS MUSCULUS ACETYLCHOLINESTERASE IN COMPLEX WITH RACEMIC C5685 MUS MUSCULUS HYDROLASE CHOLINESTERASE
Ref.: TARGETING ACETYLCHOLINESTERASE: IDENTIFICATION OF C LEADS BY HIGH THROUGHPUT SCREENING, STRUCTURE DETER AND MOLECULAR MODELING. PLOS ONE V. 6 26039 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C56 A:1542;
B:1544;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
ic50 = 1.3 uM
350.413 C17 H26 N4 O4 CCN1C...
C57 A:1543;
B:1545;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
ic50 = 1.3 uM
350.413 C17 H26 N4 O4 CCN1C...
PE4 B:1547;
Invalid;
none;
submit data
354.436 C16 H34 O8 CCOCC...
PEG A:1544;
A:1545;
A:1546;
B:1546;
B:1548;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q84 2.45 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF THE MOUSE ACETYLCHOLINESTERASE-TZ2PA6 A COMPLEX MUS MUSCULUS HYDROLASE SERINE ESTERASE ACETYLCHOLINESTERASE BIFUNCTIONINHIBITOR
Ref.: FREEZE-FRAME INHIBITOR CAPTURES ACETYLCHOLINESTERAS UNIQUE CONFORMATION. PROC.NATL.ACAD.SCI.USA V. 101 1449 2004
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
2 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
3 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
4 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCCC1C....
5 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
6 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
7 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
8 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
9 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
10 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
11 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
12 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
13 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
14 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
15 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
16 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
17 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
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 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
22 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
23 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
24 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
25 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
70% Homology Family (74)
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 c1ccc(cc1)....
2 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
3 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
4 1P0M - CHT C5 H14 N O C[N+](C)(C....
5 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
6 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
7 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
8 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
9 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
10 1GQR - SAF C10 H15 N O CC(c1cccc(....
11 1DX6 ic50 = 652 nM GNT C17 H21 N O3 CN1CCC23C=....
12 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1CC(C2=C(....
13 2VJD - CCD C8 H20 N O CC(CCC[N+]....
14 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
15 1QTI - GNT C17 H21 N O3 CN1CCC23C=....
16 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
17 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
18 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
19 2VJA - CCD C8 H20 N O CC(CCC[N+]....
20 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=CC2CC3....
21 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
22 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
23 1VOT Ki = 250 nM HUP C15 H18 N2 O CC=C1C2CC3....
24 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=CC2Cc....
25 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
26 1GPK Ki = 4.3 uM HUP C15 H18 N2 O CC=C1C2CC3....
27 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
28 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
29 2WG1 - FP1 C7 H10 N2 O CN1C=CC=CC....
30 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
31 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
32 2VJB - CCD C8 H20 N O CC(CCC[N+]....
33 2C5G - ETM C5 H14 N S C[N+](C)(C....
34 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
35 2ACK - EDR C10 H16 N O CC[N+](C)(....
36 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
37 3ZV7 - NHG C11 H14 N2 O CC12CCNC1N....
38 2C58 - ETM C5 H14 N S C[N+](C)(C....
39 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
40 2VJC - CHH C8 H18 N O CC(=O)CCC[....
41 2W9I Ki = 35.6 nM MBT C16 H18 N3 S CN(C)c1ccc....
42 1W76 ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
43 1W6R ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
44 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1CC(C2=C(....
45 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
46 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
47 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
48 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCCC1C....
49 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
50 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
51 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
52 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
53 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
54 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
55 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
56 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
57 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
58 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
59 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
60 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
61 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
62 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
63 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
64 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
65 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
66 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
67 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
68 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
69 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
70 4EY5 - HUP C15 H18 N2 O CC=C1C2CC3....
71 4M0F Ki = 1.7 nM 1YK C29 H34 O9 CC1(C=CC(=....
72 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
73 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
74 4EY6 - GNT C17 H21 N O3 CN1CCC23C=....
50% Homology Family (77)
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 c1ccc(cc1)....
2 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
3 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
4 1P0M - CHT C5 H14 N O C[N+](C)(C....
5 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
6 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
7 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
8 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
9 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
10 1GQR - SAF C10 H15 N O CC(c1cccc(....
11 1DX6 ic50 = 652 nM GNT C17 H21 N O3 CN1CCC23C=....
12 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1CC(C2=C(....
13 2VJD - CCD C8 H20 N O CC(CCC[N+]....
14 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
15 1QTI - GNT C17 H21 N O3 CN1CCC23C=....
16 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
17 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
18 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
19 2VJA - CCD C8 H20 N O CC(CCC[N+]....
20 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=CC2CC3....
21 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
22 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
23 1VOT Ki = 250 nM HUP C15 H18 N2 O CC=C1C2CC3....
24 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=CC2Cc....
25 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
26 1GPK Ki = 4.3 uM HUP C15 H18 N2 O CC=C1C2CC3....
27 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
28 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
29 2WG1 - FP1 C7 H10 N2 O CN1C=CC=CC....
30 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
31 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
32 2VJB - CCD C8 H20 N O CC(CCC[N+]....
33 2C5G - ETM C5 H14 N S C[N+](C)(C....
34 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
35 2ACK - EDR C10 H16 N O CC[N+](C)(....
36 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
37 3ZV7 - NHG C11 H14 N2 O CC12CCNC1N....
38 2C58 - ETM C5 H14 N S C[N+](C)(C....
39 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
40 2VJC - CHH C8 H18 N O CC(=O)CCC[....
41 2W9I Ki = 35.6 nM MBT C16 H18 N3 S CN(C)c1ccc....
42 1W76 ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
43 1W6R ic50 = 702 nM GNT C17 H21 N O3 CN1CCC23C=....
44 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1CC(C2=C(....
45 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
46 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
47 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
48 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
49 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCCC1C....
50 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
51 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
52 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
53 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
54 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
55 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
56 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
57 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
58 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
59 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
60 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
61 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
62 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
63 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
64 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
65 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
66 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
67 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCCC1C....
68 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
69 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
70 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
71 4EY5 - HUP C15 H18 N2 O CC=C1C2CC3....
72 4M0F Ki = 1.7 nM 1YK C29 H34 O9 CC1(C=CC(=....
73 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
74 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
75 4EY6 - GNT C17 H21 N O3 CN1CCC23C=....
76 2H7C - SIA C11 H19 N O9 CC(=O)NC1C....
77 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C56; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 C57 1 1
2 C56 1 1
Ligand no: 2; Ligand: C57; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 C57 1 1
2 C56 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q84; Ligand: TZ4; 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: 1q84.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 1Q84; Ligand: TZ4; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 1q84.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4OB6 S2T 0.0002659 0.49702
2 2ZSH GA3 0.0002305 0.48101
3 4DS0 A2G GAL NAG FUC 0.02073 0.43639
4 1PTR PRB 0.02173 0.42982
5 3HSS MLA 0.02968 0.42491
6 3A7H ATP 0.0318 0.41649
7 1LLF F23 0.00113 0.40801
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