Receptor
PDB id Resolution Class Description Source Keywords
2HA0 2.2 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF MOUSE ACETYLCHOLINESTERASE COMPLEXED WI KETOAMYLTRIMETHYLAMMONIUM MUS MUSCULUS HYDROLASE FOLD SERINE ESTERASE ACETYLCHOLINESTERASE HOMODGLYCOSYLATED 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
CHH A:1602;
B:2602;
 Valid;
Valid;
 none;
none;
 Kd = 0.037 mM
144.235 C8 H18 N O CC(=O...
IOD A:1101;
A:1103;
A:1104;
A:1106;
A:1108;
A:1110;
A:1111;
B:1102;
B:1105;
B:1107;
B:1109;
B:1112;
B:1113;
B:1114;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
NAG A:701;
B:1601;
 Invalid;
Invalid;
 none;
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...
NWA A:601;
B:601;
 Invalid;
Invalid;
 none;
none;
 submit data
162.25 C8 H20 N O2 CC(CC...
P6G A:901;
 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: CHH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHH 1 1
2 NM2 0.555556 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: CHH; Similar ligands found: 258
No: Ligand Similarity coefficient
1 NM3 1.0000
2 CCD 1.0000
3 IP8 0.9973
4 4LR 0.9833
5 ACH 0.9807
6 CCE 0.9803
7 RTK 0.9759
8 AT3 0.9732
9 GPJ 0.9727
10 GPF 0.9684
11 3S5 0.9604
12 3PG 0.9598
13 GUA 0.9589
14 FOM 0.9586
15 13P 0.9564
16 PC 0.9541
17 1HS 0.9538
18 DHM 0.9533
19 152 0.9519
20 G3H 0.9503
21 HPV 0.9496
22 MSL 0.9488
23 PEP 0.9488
24 1SA 0.9481
25 SEP 0.9480
26 PGH 0.9446
27 0VT 0.9434
28 PGA 0.9425
29 G3P 0.9400
30 E4P 0.9391
31 MZT 0.9372
32 TSU 0.9344
33 URO 0.9328
34 AKG 0.9325
35 URP 0.9322
36 OEG 0.9321
37 OGA 0.9311
38 GLU 0.9282
39 S2G 0.9260
40 9GB 0.9259
41 GP9 0.9257
42 650 0.9254
43 LUQ 0.9252
44 RUJ 0.9243
45 DGN 0.9239
46 R67 0.9236
47 4J8 0.9234
48 LTL 0.9226
49 GVM 0.9226
50 OSE 0.9219
51 1GP 0.9211
52 GLN 0.9206
53 2HG 0.9205
54 NSB 0.9200
55 QMP 0.9198
56 3PP 0.9190
57 AMS 0.9189
58 GZ3 0.9186
59 ONL 0.9185
60 KMH 0.9175
61 KVP 0.9158
62 SAN 0.9152
63 DZA 0.9148
64 MHN 0.9147
65 HMS 0.9138
66 X1S 0.9137
67 DGL 0.9136
68 HG3 0.9130
69 7BC 0.9119
70 AG2 0.9113
71 FBS 0.9112
72 MLT 0.9111
73 1X4 0.9105
74 NLP 0.9102
75 129 0.9100
76 2IT 0.9097
77 B85 0.9091
78 OPE 0.9085
79 OKG 0.9076
80 9ON 0.9074
81 FCR 0.9059
82 3HG 0.9058
83 F98 0.9053
84 DHI 0.9047
85 KVV 0.9043
86 OAA 0.9042
87 3YP 0.9040
88 MAH 0.9039
89 0L1 0.9038
90 SIN 0.9035
91 49F 0.9034
92 MPH 0.9027
93 KQY 0.9024
94 HSO 0.9016
95 M4S 0.9016
96 UN1 0.9015
97 AHN 0.9014
98 MES 0.9014
99 N6C 0.9011
100 ZGL 0.9008
101 R9M 0.9007
102 HTX 0.9007
103 PAC 0.9007
104 ALA ALA 0.9001
105 GLY GLY 0.8997
106 PO6 0.8996
107 3SL 0.8995
108 PMF 0.8992
109 IVL 0.8991
110 HPS 0.8990
111 AAS 0.8988
112 11C 0.8986
113 ACA 0.8982
114 GGL 0.8978
115 ONH 0.8974
116 DAV 0.8974
117 KPA 0.8972
118 7OD 0.8970
119 HIS 0.8970
120 PSE 0.8968
121 SHV 0.8967
122 8EW 0.8964
123 CCU 0.8963
124 DLT 0.8962
125 5OY 0.8960
126 MHO 0.8944
127 MUC 0.8944
128 VKC 0.8943
129 DAL DAL 0.8941
130 DIR 0.8940
131 TIH 0.8939
132 BHH 0.8936
133 HCI 0.8929
134 ORN 0.8927
135 2JJ 0.8926
136 HHI 0.8925
137 SHO 0.8925
138 3LR 0.8921
139 6NA 0.8920
140 PPR 0.8916
141 SHF 0.8906
142 FK8 0.8905
143 KPC 0.8900
144 MEQ 0.8899
145 TIU 0.8896
146 NLE 0.8893
147 3OL 0.8890
148 SME 0.8884
149 5XA 0.8880
150 Q9Z 0.8879
151 BHU 0.8879
152 DQY 0.8879
153 CYX 0.8873
154 MF3 0.8872
155 SYC 0.8871
156 DLY 0.8871
157 PLU 0.8869
158 5XB 0.8868
159 LYN 0.8867
160 A20 0.8867
161 PG3 0.8864
162 FUM 0.8863
163 S8V 0.8860
164 LYS 0.8854
165 NF3 0.8852
166 MET 0.8848
167 16D 0.8844
168 OOG 0.8839
169 HGA 0.8839
170 2FT 0.8835
171 TCA 0.8833
172 HPN 0.8833
173 GWM 0.8830
174 2FM 0.8827
175 PG0 0.8826
176 449 0.8820
177 2BX 0.8819
178 AL0 0.8815
179 O45 0.8815
180 B40 0.8814
181 KMT 0.8808
182 PAH 0.8805
183 ENV 0.8804
184 HF2 0.8803
185 SD4 0.8803
186 DE5 0.8802
187 MTL 0.8799
188 IXW 0.8799
189 EOU 0.8795
190 4JC 0.8795
191 BNF 0.8793
192 M45 0.8789
193 DAR 0.8787
194 TPO 0.8786
195 DEZ 0.8781
196 HX2 0.8779
197 NFA 0.8777
198 PHU 0.8777
199 M6H 0.8767
200 7C3 0.8762
201 Q03 0.8760
202 CIR 0.8760
203 4TB 0.8758
204 PHE 0.8750
205 J0Z 0.8749
206 CXP 0.8748
207 TYL 0.8748
208 DPN 0.8741
209 SPV 0.8737
210 DXP 0.8735
211 Q06 0.8733
212 PIM 0.8729
213 HFA 0.8726
214 4MV 0.8723
215 N9J 0.8713
216 XIZ 0.8711
217 HL5 0.8701
218 R2P 0.8700
219 J9N 0.8696
220 2RH 0.8696
221 SSB 0.8685
222 PBA 0.8685
223 RNS 0.8684
224 64Z 0.8683
225 K6V 0.8681
226 DAS 0.8679
227 OCT 0.8679
228 1L5 0.8679
229 DER 0.8675
230 S2P 0.8672
231 SYM 0.8668
232 MSE 0.8665
233 H95 0.8657
234 AEG 0.8655
235 ARG 0.8655
236 TEG 0.8654
237 Q07 0.8650
238 GLO 0.8650
239 PRA 0.8649
240 SHI 0.8640
241 MPJ 0.8639
242 ILO 0.8628
243 4LW 0.8626
244 RAT 0.8620
245 Q04 0.8620
246 MED 0.8619
247 PPY 0.8616
248 1BN 0.8613
249 KTA 0.8610
250 M3H 0.8603
251 I4B 0.8599
252 HSX 0.8599
253 FOC 0.8598
254 258 0.8586
255 LNO 0.8584
256 SOR 0.8584
257 BHL 0.8582
258 LY0 0.8521
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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