Receptor
PDB id Resolution Class Description Source Keywords
2HA5 2.15 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF MUTANT S203A OF ACETYLCHOLINESTERASE CO WITH ACETYLTHIOCHOLINE MUS MUSCULUS HYDROLASE FOLD SERINE ESTERASE ACETYLCHOLINESTERASE MUTANHOMODIMER GLYCOSYLATED PROTEIN HYDROLASE
Ref.: SUBSTRATE AND PRODUCT TRAFFICKING THROUGH THE ACTIV GORGE OF ACETYLCHOLINESTERASE ANALYZED BY CRYSTALLO AND EQUILIBRIUM BINDING J.BIOL.CHEM. V. 281 29256 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1903;
B:1953;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
AT3 A:1901;
A:1902;
B:1951;
B:1952;
B:1961;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
162.273 C7 H16 N O S CC(=O...
ETM A:1905;
A:1909;
B:1955;
B:1959;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
120.236 C5 H14 N S C[N+]...
NAG A:701;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC C:1;
 Invalid;
 none;
 submit data
367.351 n/a O=C(N...
P6G B:2901;
 Invalid;
 none;
 submit data
282.331 C12 H26 O7 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 5 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 Kd = 0.037 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 = 100 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 Kd = 0.022 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 (118)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QAD ic50 = 14 nM HUZ C25 H40 N4 O CCCCN[C@@H....
2 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
3 6XTA ic50 = 2.8 nM O0Z C30 H42 N4 O CCCCN[C@@H....
4 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
5 6SAM ic50 = 0.0645 uM L3H C21 H25 N2 O2 c1ccc(cc1)....
6 6QAB ic50 = 6.2 nM HUQ C26 H42 N3 O CCCC[N+](C....
7 5NN0 Kd = 11.1 pM 92H C30 H37 N3 O CN(C)CCN(C....
8 6QAE ic50 = 3 nM HUK C26 H45 N3 CCCC[NH+](....
9 6I0B ic50 = 9.1 nM 9A5 C30 H36 Cl N5 O c1ccc2c(c1....
10 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
11 6R6W Ki = 18 nM JUB C35 H42 N7 O5 S c1ccc(cc1)....
12 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
13 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
14 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
15 6R6V Ki = 88 nM JU5 C38 H45 N5 O3 S CCN(CC)c1c....
16 1P0M - CHT C5 H14 N O C[N+](C)(C....
17 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
18 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
19 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
20 6QAA ic50 = 22 nM HUN C24 H38 N3 O CCCC[NH2+]....
21 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
22 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
23 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
24 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
25 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
26 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
27 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
28 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
29 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
30 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
31 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
32 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
33 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
34 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
35 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
36 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
37 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
38 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
39 2HA0 Kd = 0.037 mM CHH C8 H18 N O CC(=O)CCC[....
40 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
41 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
42 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
43 5FPP Kd = 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
44 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
45 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
46 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
47 2HA2 Kd = 0.022 mM SCK C14 H30 N2 O4 C[N+](C)(C....
48 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
49 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
50 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
51 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
52 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
53 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
54 6H14 - FW8 C35 H35 N9 O2 c1ccc2c(c1....
55 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
56 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
57 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
58 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
59 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
60 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
61 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
62 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
63 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
64 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
65 6H12 - FJK C37 H41 N9 O3 c1cc2c(c(c....
66 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
67 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
68 2VJB - CCD C8 H20 N O C[C@H](CCC....
69 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
70 2ACK - EDR C10 H16 N O CC[N+](C)(....
71 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
72 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
73 2C58 - ETM C5 H14 N S C[N+](C)(C....
74 2VJC - CHH C8 H18 N O CC(=O)CCC[....
75 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
76 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
77 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
78 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
79 1GQR - SAF C10 H15 N O C[C@@H](c1....
80 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
81 2VJD - CCD C8 H20 N O C[C@H](CCC....
82 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
83 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
84 2VJA - CCD C8 H20 N O C[C@H](CCC....
85 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
86 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
87 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
88 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
89 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
90 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
91 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
92 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
93 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
94 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
95 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
96 2C5G - ETM C5 H14 N S C[N+](C)(C....
97 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
98 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
99 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
100 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
101 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
102 6O4X - AA C13 H11 N2 c1ccc2c(c1....
103 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
104 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
105 6O66 - LND C13 H16 N5 O2 c1c[n+](cc....
106 6O50 - EBW C27 H38 N2 O C[N+](C)(C....
107 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
108 6U34 Ki = 157 uM PQV C10 H19 N3 O2 C1CCCN(CC1....
109 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
110 6O5V - LND C13 H16 N5 O2 c1c[n+](cc....
111 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
112 6CQY - VX C3 H9 O3 P CCO[P@](=O....
113 6NEA - HLO C15 H17 N5 O4 c1c[n+](cc....
114 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
115 6CQW Kd = 0.000000064 M HI6 C14 H16 N4 O3 c1cc[n+](c....
116 6O4W - E20 C24 H29 N O3 COc1cc2c(c....
117 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
118 6U37 - PQV C10 H19 N3 O2 C1CCCN(CC1....
50% Homology Family (124)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QAD ic50 = 14 nM HUZ C25 H40 N4 O CCCCN[C@@H....
2 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
3 6XTA ic50 = 2.8 nM O0Z C30 H42 N4 O CCCCN[C@@H....
4 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
5 6SAM ic50 = 0.0645 uM L3H C21 H25 N2 O2 c1ccc(cc1)....
6 6QAB ic50 = 6.2 nM HUQ C26 H42 N3 O CCCC[N+](C....
7 5NN0 Kd = 11.1 pM 92H C30 H37 N3 O CN(C)CCN(C....
8 6QAE ic50 = 3 nM HUK C26 H45 N3 CCCC[NH+](....
9 6I0B ic50 = 9.1 nM 9A5 C30 H36 Cl N5 O c1ccc2c(c1....
10 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
11 6R6W Ki = 18 nM JUB C35 H42 N7 O5 S c1ccc(cc1)....
12 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
13 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
14 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
15 6R6V Ki = 88 nM JU5 C38 H45 N5 O3 S CCN(CC)c1c....
16 1P0M - CHT C5 H14 N O C[N+](C)(C....
17 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
18 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
19 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
20 6QAA ic50 = 22 nM HUN C24 H38 N3 O CCCC[NH2+]....
21 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
22 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
23 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
24 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
25 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
26 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
27 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
28 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
29 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
30 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
31 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
32 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
33 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
34 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
35 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
36 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
37 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
38 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
39 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
40 2HA0 Kd = 0.037 mM CHH C8 H18 N O CC(=O)CCC[....
41 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
42 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
43 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
44 5FPP Kd = 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
45 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
46 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
47 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
48 2HA2 Kd = 0.022 mM SCK C14 H30 N2 O4 C[N+](C)(C....
49 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
50 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
51 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
52 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
53 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
54 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
55 6H14 - FW8 C35 H35 N9 O2 c1ccc2c(c1....
56 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
57 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
58 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
59 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
60 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
61 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
62 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
63 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
64 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
65 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
66 6H12 - FJK C37 H41 N9 O3 c1cc2c(c(c....
67 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
68 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
69 2VJB - CCD C8 H20 N O C[C@H](CCC....
70 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
71 2ACK - EDR C10 H16 N O CC[N+](C)(....
72 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
73 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
74 2C58 - ETM C5 H14 N S C[N+](C)(C....
75 2VJC - CHH C8 H18 N O CC(=O)CCC[....
76 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
77 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
78 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
79 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
80 1GQR - SAF C10 H15 N O C[C@@H](c1....
81 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
82 2VJD - CCD C8 H20 N O C[C@H](CCC....
83 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
84 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
85 2VJA - CCD C8 H20 N O C[C@H](CCC....
86 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
87 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
88 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
89 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
90 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
91 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
92 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
93 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
94 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
95 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
96 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
97 2C5G - ETM C5 H14 N S C[N+](C)(C....
98 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
99 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
100 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
101 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
102 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
103 2H7C - SIA C11 H19 N O9 CC(=O)N[C@....
104 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
105 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
106 6O4X - AA C13 H11 N2 c1ccc2c(c1....
107 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
108 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
109 6O66 - LND C13 H16 N5 O2 c1c[n+](cc....
110 6O50 - EBW C27 H38 N2 O C[N+](C)(C....
111 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
112 6U34 Ki = 157 uM PQV C10 H19 N3 O2 C1CCCN(CC1....
113 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
114 6O5V - LND C13 H16 N5 O2 c1c[n+](cc....
115 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
116 6CQY - VX C3 H9 O3 P CCO[P@](=O....
117 6NEA - HLO C15 H17 N5 O4 c1c[n+](cc....
118 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
119 6CQW Kd = 0.000000064 M HI6 C14 H16 N4 O3 c1cc[n+](c....
120 6O4W - E20 C24 H29 N O3 COc1cc2c(c....
121 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
122 6U37 - PQV C10 H19 N3 O2 C1CCCN(CC1....
123 6ARX - FLC C6 H5 O7 C(C(=O)[O-....
124 6ARY - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AT3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AT3 1 1
2 QFJ 0.516129 0.875
3 BCH 0.470588 0.818182
Ligand no: 2; Ligand: ETM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ETM 1 1
2 CHT 0.411765 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: AT3; Similar ligands found: 368
No: Ligand Similarity coefficient
1 RTK 0.9890
2 4LR 0.9827
3 IP8 0.9807
4 3S5 0.9798
5 NM3 0.9792
6 CCD 0.9771
7 GPJ 0.9766
8 CHH 0.9732
9 GPF 0.9701
10 NM2 0.9699
11 ACH 0.9676
12 CCE 0.9668
13 HBU 0.9588
14 3PG 0.9541
15 152 0.9539
16 LUQ 0.9534
17 1SH 0.9526
18 MSL 0.9509
19 DHM 0.9500
20 13P 0.9486
21 FOM 0.9481
22 NSB 0.9468
23 GUA 0.9468
24 PC 0.9463
25 HPV 0.9445
26 PGH 0.9431
27 9GB 0.9428
28 OSE 0.9423
29 LTL 0.9423
30 SEP 0.9418
31 HMS 0.9418
32 RUJ 0.9415
33 G3P 0.9408
34 G3H 0.9408
35 129 0.9403
36 1HS 0.9402
37 GVM 0.9374
38 GP9 0.9369
39 E4P 0.9363
40 1GP 0.9356
41 MZT 0.9348
42 CYX 0.9336
43 HG3 0.9318
44 PEP 0.9316
45 URP 0.9307
46 9X6 0.9306
47 AKG 0.9296
48 PLU 0.9288
49 2FM 0.9278
50 GLU 0.9273
51 0VT 0.9265
52 7BC 0.9242
53 8EW 0.9228
54 OEG 0.9223
55 KVP 0.9218
56 ZGL 0.9209
57 KMH 0.9194
58 0L1 0.9194
59 KPC 0.9182
60 1SA 0.9181
61 GLN 0.9179
62 BHU 0.9176
63 NLP 0.9176
64 KPA 0.9175
65 URO 0.9163
66 DGL 0.9161
67 2IT 0.9160
68 MPH 0.9150
69 MHN 0.9147
70 ONL 0.9141
71 OGA 0.9138
72 9YT 0.9137
73 3HG 0.9135
74 GGL 0.9131
75 2HG 0.9131
76 PGA 0.9125
77 DAR 0.9123
78 GLO 0.9116
79 MES 0.9110
80 3OM 0.9110
81 11C 0.9100
82 650 0.9098
83 SHV 0.9096
84 UN1 0.9095
85 9ON 0.9094
86 S2G 0.9094
87 KVV 0.9092
88 3OL 0.9092
89 R9M 0.9085
90 N6C 0.9082
91 2BX 0.9079
92 ENV 0.9078
93 ACA 0.9075
94 PSE 0.9071
95 0V5 0.9070
96 DGN 0.9068
97 1X4 0.9067
98 IVL 0.9066
99 SHO 0.9062
100 PEQ 0.9060
101 QMP 0.9059
102 LEU 0.9053
103 AG2 0.9047
104 LYS 0.9044
105 9J3 0.9043
106 HPN 0.9039
107 CCU 0.9035
108 5RP 0.9035
109 LMR 0.9035
110 AHN 0.9033
111 PG3 0.9030
112 7OD 0.9026
113 F98 0.9025
114 3SL 0.9019
115 6NA 0.9015
116 KDG 0.9014
117 DIR 0.9013
118 MHO 0.9013
119 DAV 0.9010
120 MF3 0.9005
121 S8V 0.9004
122 3LR 0.9003
123 AL0 0.9003
124 PPR 0.8998
125 O45 0.8998
126 8K2 0.8997
127 VKC 0.8996
128 3YP 0.8996
129 ORN 0.8993
130 SME 0.8992
131 ASP 0.8991
132 DLY 0.8988
133 HGA 0.8987
134 HTX 0.8985
135 OOG 0.8983
136 HIS 0.8983
137 DLT 0.8976
138 7C3 0.8974
139 GZ3 0.8973
140 OKG 0.8971
141 X1S 0.8970
142 HHI 0.8969
143 DHI 0.8969
144 DZA 0.8969
145 B85 0.8967
146 49F 0.8963
147 5XB 0.8963
148 SPV 0.8960
149 OAA 0.8957
150 ASN 0.8954
151 OCA 0.8951
152 2PG 0.8932
153 DAL DAL 0.8931
154 XIZ 0.8929
155 TPO 0.8928
156 IXW 0.8922
157 PMF 0.8921
158 DEZ 0.8919
159 ALA ALA 0.8915
160 HCI 0.8913
161 Q9Z 0.8912
162 ITN 0.8912
163 LNO 0.8908
164 HL5 0.8908
165 PAC 0.8907
166 R67 0.8906
167 RAT 0.8903
168 3PP 0.8901
169 LYN 0.8901
170 GLY GLY 0.8901
171 TSU 0.8900
172 TIH 0.8893
173 HPS 0.8892
174 ONH 0.8892
175 MLT 0.8887
176 CMS 0.8886
177 RBL 0.8883
178 PO6 0.8879
179 PMB 0.8878
180 SIN 0.8876
181 SPA 0.8874
182 DQY 0.8872
183 5XA 0.8870
184 QY9 0.8869
185 MEQ 0.8868
186 MAE 0.8866
187 GWM 0.8864
188 FBW 0.8864
189 FOC 0.8862
190 DXP 0.8862
191 SYC 0.8861
192 AMS 0.8860
193 FK8 0.8859
194 IAR 0.8857
195 ARG 0.8857
196 TIU 0.8856
197 PBA 0.8856
198 IZC 0.8852
199 CXP 0.8848
200 SYM 0.8846
201 FBS 0.8844
202 NF3 0.8843
203 MAH 0.8842
204 J0Z 0.8842
205 SD4 0.8841
206 BHH 0.8840
207 LLQ 0.8838
208 FB2 0.8830
209 4TB 0.8828
210 16D 0.8826
211 TEO 0.8826
212 2CO 0.8824
213 M45 0.8823
214 MUC 0.8821
215 EOU 0.8820
216 449 0.8820
217 ICF 0.8819
218 SAN 0.8819
219 KMT 0.8818
220 MET 0.8815
221 PZI 0.8813
222 Q03 0.8810
223 DER 0.8810
224 LX1 0.8804
225 AFS 0.8802
226 S7A 0.8802
227 OPE 0.8799
228 MDN 0.8798
229 TZP 0.8791
230 RNS 0.8790
231 GOJ 0.8788
232 CIR 0.8785
233 4J8 0.8785
234 SRT 0.8784
235 A20 0.8781
236 2PN 0.8780
237 NLE 0.8780
238 FCR 0.8779
239 MLE 0.8779
240 JYD 0.8779
241 4MV 0.8778
242 MPJ 0.8777
243 PG0 0.8776
244 6XA 0.8772
245 PSJ 0.8767
246 TAR 0.8767
247 HIO 0.8764
248 TYL 0.8763
249 COI 0.8761
250 8GL 0.8759
251 URS 0.8757
252 SOL 0.8755
253 FUM 0.8755
254 K6V 0.8752
255 SSB 0.8748
256 OCT 0.8748
257 CS2 0.8747
258 BNS 0.8746
259 PAH 0.8743
260 DS0 0.8742
261 2RH 0.8739
262 HSO 0.8737
263 1BN 0.8736
264 H95 0.8735
265 HF2 0.8735
266 40E 0.8734
267 MED 0.8732
268 K7M 0.8731
269 7WG 0.8730
270 173 0.8726
271 XCZ 0.8726
272 IOM 0.8724
273 HY1 0.8724
274 4HP 0.8721
275 41K 0.8720
276 ILO 0.8719
277 TCA 0.8718
278 HX2 0.8718
279 HFA 0.8716
280 7A8 0.8716
281 GCO 0.8712
282 A3M 0.8712
283 RSO 0.8706
284 HSM 0.8706
285 B3M 0.8705
286 MSE 0.8705
287 SMN 0.8704
288 M4S 0.8698
289 3OC 0.8698
290 M6H 0.8696
291 PHE 0.8691
292 XBT 0.8689
293 MZW 0.8688
294 9RW 0.8687
295 PPY 0.8686
296 UY7 0.8685
297 2FT 0.8683
298 51R 0.8683
299 4JC 0.8681
300 AAS 0.8681
301 DPN 0.8677
302 8OZ 0.8675
303 1PS 0.8669
304 7N0 0.8669
305 HYP 0.8664
306 SHF 0.8661
307 1DV 0.8661
308 3QM 0.8658
309 PPT 0.8653
310 Q07 0.8653
311 FIX 0.8650
312 Q02 0.8649
313 RMN 0.8646
314 3HP 0.8646
315 PDC 0.8644
316 GGB 0.8643
317 FQI 0.8641
318 GJZ 0.8640
319 R2P 0.8638
320 P58 0.8637
321 FBV 0.8637
322 HSE 0.8635
323 M4T 0.8634
324 OK7 0.8631
325 DHS 0.8630
326 FBJ 0.8630
327 BNF 0.8629
328 D5X 0.8624
329 RJY 0.8624
330 GRO 0.8623
331 K34 0.8622
332 HPP 0.8621
333 3PO 0.8616
334 FAN 0.8616
335 BHO 0.8613
336 0OC 0.8611
337 X0V 0.8611
338 API 0.8611
339 M58 0.8608
340 PRA 0.8605
341 258 0.8604
342 268 0.8604
343 ZBT 0.8602
344 TZL 0.8602
345 Q06 0.8602
346 NPO 0.8599
347 PEA 0.8596
348 GLY ALA 0.8594
349 YCP 0.8581
350 PHU 0.8580
351 AMH 0.8577
352 PPV 0.8576
353 L14 0.8575
354 BP9 0.8571
355 PH3 0.8569
356 J9N 0.8569
357 9SE 0.8565
358 CXF 0.8560
359 TLA 0.8554
360 ISZ 0.8553
361 HCS 0.8547
362 SHI 0.8541
363 CFI 0.8541
364 TYE 0.8538
365 F9P 0.8533
366 KTA 0.8530
367 NIZ 0.8530
368 DHY 0.8515
Ligand no: 2; Ligand: ETM; Similar ligands found: 311
No: Ligand Similarity coefficient
1 9SB 1.0000
2 COM 1.0000
3 TAU 0.9992
4 FJO 0.9966
5 8X3 0.9964
6 P7I 0.9931
7 EFS 0.9915
8 POA 0.9899
9 2HE 0.9899
10 VX 0.9869
11 BTL 0.9818
12 XPO 0.9802
13 TB0 0.9640
14 OPE 0.9639
15 PGA 0.9601
16 ETF 0.9599
17 A20 0.9585
18 HV2 0.9504
19 VSO 0.9496
20 HSW 0.9487
21 TB6 0.9486
22 MPD 0.9479
23 7VD 0.9464
24 MMQ 0.9463
25 S0H 0.9460
26 CP 0.9455
27 PAE 0.9455
28 BUA 0.9446
29 HLT 0.9438
30 FW5 0.9429
31 BAE 0.9425
32 CNH 0.9424
33 TAN 0.9399
34 SLP 0.9396
35 PCT 0.9392
36 1SP 0.9387
37 TAY 0.9385
38 BMD 0.9377
39 MTG 0.9358
40 BAL 0.9340
41 SAT 0.9339
42 BU4 0.9321
43 3OH 0.9303
44 DSS 0.9303
45 BUB 0.9287
46 EGD 0.9284
47 PPF 0.9280
48 MLI 0.9276
49 BUQ 0.9274
50 SGL 0.9272
51 AOA 0.9262
52 SAR 0.9257
53 MLA 0.9257
54 ODV 0.9252
55 MSF 0.9247
56 9YL 0.9214
57 AAE 0.9209
58 DBB 0.9204
59 MTD 0.9202
60 DTL 0.9170
61 FCN 0.9166
62 HCS 0.9165
63 DCY 0.9165
64 SER 0.9161
65 39J 0.9157
66 HSE 0.9157
67 1AC 0.9156
68 PRI 0.9151
69 LER 0.9150
70 C2N 0.9149
71 HUI 0.9142
72 PUT 0.9139
73 DSN 0.9139
74 NVA 0.9135
75 3HL 0.9135
76 9X7 0.9132
77 ABU 0.9123
78 NVI 0.9116
79 CYS 0.9116
80 DMG 0.9110
81 DTU 0.9110
82 2RA 0.9109
83 SSN 0.9106
84 MRY 0.9100
85 DE2 0.9100
86 03W 0.9098
87 8FH 0.9096
88 MAE 0.9095
89 HIU 0.9087
90 SMB 0.9084
91 DGY 0.9081
92 P2D 0.9075
93 DTT 0.9072
94 LLQ 0.9069
95 3BB 0.9060
96 BVG 0.9056
97 IVA 0.9054
98 ITU 0.9054
99 3HR 0.9045
100 LEA 0.9037
101 1Y8 0.9037
102 1SH 0.9034
103 GOL 0.9031
104 ETX 0.9030
105 2KT 0.9029
106 2EZ 0.9027
107 THR 0.9027
108 PYR 0.9022
109 BXO 0.9019
110 2OP 0.9019
111 MLM 0.9018
112 MZ0 0.9018
113 A8C 0.9017
114 PAH 0.9015
115 THE 0.9014
116 ILE 0.9009
117 HGY 0.9006
118 PPI 0.9005
119 XAP 0.9003
120 A3B 0.9001
121 IHG 0.9000
122 DZZ 0.8999
123 HX2 0.8989
124 LAC 0.8988
125 ALQ 0.8985
126 IPU 0.8984
127 3PY 0.8982
128 PRO 0.8978
129 R3W 0.8978
130 DXX 0.8977
131 BVC 0.8968
132 CSS 0.8966
133 192 0.8962
134 VAL 0.8960
135 SIN 0.8959
136 HVQ 0.8956
137 DAL 0.8952
138 MZY 0.8949
139 BYZ 0.8942
140 ASN 0.8941
141 GXV 0.8939
142 BXA 0.8938
143 OXM 0.8938
144 3GR 0.8936
145 GLV 0.8934
146 FAH 0.8931
147 PE9 0.8931
148 TFB 0.8923
149 1DU 0.8923
150 1GP 0.8923
151 TF4 0.8922
152 NCM 0.8920
153 1BP 0.8919
154 HSM 0.8918
155 PYM 0.8915
156 3SS 0.8915
157 FMS 0.8913
158 PYZ 0.8913
159 GG6 0.8908
160 KG7 0.8906
161 HBS 0.8905
162 GOA 0.8904
163 ABA 0.8903
164 1KA 0.8900
165 NIS 0.8896
166 DCL 0.8892
167 ES3 0.8892
168 AKB 0.8892
169 IMR 0.8891
170 ASP 0.8890
171 GLY 0.8887
172 C5J 0.8886
173 2PC 0.8884
174 JZ6 0.8883
175 4HA 0.8881
176 ALO 0.8878
177 ICN 0.8878
178 4JU 0.8877
179 2MH 0.8877
180 G3P 0.8877
181 R1X 0.8875
182 IQ0 0.8874
183 2A1 0.8872
184 OXL 0.8869
185 5KX 0.8859
186 NIE 0.8855
187 HBR 0.8852
188 TFS 0.8848
189 E60 0.8847
190 X1S 0.8844
191 4AX 0.8841
192 HVB 0.8833
193 3PP 0.8824
194 ISU 0.8822
195 HAE 0.8821
196 4MZ 0.8819
197 FLA 0.8818
198 TZZ 0.8816
199 ORN 0.8816
200 2A3 0.8812
201 LDU 0.8811
202 MET 0.8809
203 D2P 0.8805
204 PPV 0.8803
205 AKR 0.8798
206 HZP 0.8794
207 HDA 0.8792
208 DPR 0.8790
209 UYA 0.8789
210 OXD 0.8789
211 2PN 0.8784
212 MEU 0.8784
213 1CB 0.8783
214 1MZ 0.8781
215 3CL 0.8778
216 2MZ 0.8775
217 UY7 0.8774
218 AML 0.8773
219 CIZ 0.8769
220 PIH 0.8767
221 25T 0.8767
222 2RH 0.8765
223 PIS 0.8761
224 4MV 0.8759
225 5MP 0.8757
226 3SY 0.8753
227 POP 0.8752
228 OHG 0.8749
229 H3M 0.8746
230 1DH 0.8738
231 NMU 0.8735
232 2HA 0.8734
233 ALA 0.8730
234 CEJ 0.8729
235 LEU 0.8726
236 23B 0.8724
237 3Q7 0.8724
238 AHR 0.8722
239 93B 0.8720
240 MZW 0.8719
241 PXO 0.8718
242 HYN 0.8717
243 COI 0.8708
244 7EX 0.8707
245 JBN 0.8704
246 GBL 0.8701
247 FOA 0.8698
248 MR3 0.8694
249 BAQ 0.8691
250 KIV 0.8690
251 BP9 0.8689
252 LMR 0.8688
253 F50 0.8685
254 3TR 0.8682
255 SYN 0.8677
256 AMC 0.8677
257 HPY 0.8676
258 NMG 0.8674
259 23W 0.8674
260 MED 0.8672
261 HHN 0.8670
262 CXL 0.8669
263 MDN 0.8668
264 HOW 0.8667
265 DPF 0.8667
266 PYC 0.8665
267 HGW 0.8665
268 XYL 0.8664
269 FUM 0.8664
270 GXE 0.8663
271 NHY 0.8659
272 MLT 0.8657
273 JZ5 0.8652
274 F3V 0.8648
275 BBU 0.8648
276 HYP 0.8647
277 TSZ 0.8645
278 IPH 0.8645
279 CP2 0.8641
280 PYJ 0.8641
281 HBX 0.8641
282 DAS 0.8639
283 QFH 0.8639
284 MGX 0.8638
285 SMV 0.8638
286 24T 0.8636
287 CRD 0.8635
288 ABN 0.8634
289 2AI 0.8633
290 MSE 0.8630
291 9A4 0.8627
292 9A7 0.8626
293 280 0.8622
294 MMU 0.8619
295 TEO 0.8619
296 03S 0.8619
297 FPI 0.8610
298 CMS 0.8606
299 3MT 0.8602
300 282 0.8599
301 TMO 0.8595
302 98J 0.8588
303 PG3 0.8577
304 1DQ 0.8567
305 TTO 0.8567
306 A2Q 0.8563
307 3ZS 0.8544
308 13D 0.8539
309 1MR 0.8535
310 CYH 0.8533
311 OAA 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EHZ; Ligand: 5NZ; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EHZ; Ligand: 5NZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ehz.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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