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 Chemaxon Viewer Molecular Weight (Da) Formula SMILES
C56 A:1542;
B:1544;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.28;
Atoms found LESS than expected: % Diff = 0.24;
ic50 = 1.3 uM 350.413 C17 H26 N4 O4 CCN1C...
C57 A:1543;
B:1545;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.28;
Atoms found LESS than expected: % Diff = 0.24;
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...
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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 OC1=C(O)CC....
2 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
3 3ZLV - HI6 C14 H16 N4 O3 ON=Cc1[nH0....
4 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
5 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
6 2GYW - OBI C14 H16 N4 O3 ON=Cc1cc[n....
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 O=C(CCC[N+....
9 1N5R Ki = 2.2 uM PRM C27 H34 N4 [N+](CCCN1....
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 S(C(=O)C)C....
13 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
14 2HA6 - SCK C14 H30 N2 O4 O(C(=O)CCC....
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 O(C(=O)CCC....
18 2GYU - HI6 C14 H16 N4 O3 ON=Cc1[nH0....
19 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
20 2WHQ - HI6 C14 H16 N4 O3 ON=Cc1[nH0....
21 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
22 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
23 2HA3 Kd = 0.93 mM CHT C5 H14 N O OCC[N+](C)....
24 1J07 Ki = 0.021 uM DCU C32 H44 N4 [N+](CCCCC....
25 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....