Receptor
PDB id Resolution Class Description Source Keywords
2ACK 2.4 Å EC: 3.1.1.7 ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, MONOCHROMAT TORPEDO CALIFORNICA HYDROLASE CARBOXYLIC ESTERASE
Ref.: STATIC LAUE DIFFRACTION STUDIES ON ACETYLCHOLINESTE ACTA CRYSTALLOGR.,SECT.D V. 54 1359 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDR A:999;
 Valid;
 none;
 submit data
166.24 C10 H16 N O CC[N+...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CKM 2.15 Å EC: 3.1.1.7 TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH ALKY LINKED BIS-TACRINE DIMER (7 CARBON LINKER) TORPEDO CALIFORNICA SERINE ESTERASE SERINE HYDROLASE ALZHEIMER-prime S DISEASE NERVMUSCLE SYNAPSE MEMBRANE HYDROLASE GPI-ANCHOR LIPOPROTEGLYCOPROTEIN CHOLINESTERASE ALTERNATIVE SPLICING NEUROTRDEGRADATION
Ref.: COMPLEXES OF ALKYLENE-LINKED TACRINE DIMERS WITH TO CALIFORNICA ACETYLCHOLINESTERASE: BINDING OF BIS5-T PRODUCES A DRAMATIC REARRANGEMENT IN THE ACTIVE-SIT J. MED. CHEM. V. 49 5491 2006
Members (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
2 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
3 6H14 - FW8 C35 H35 N9 O2 c1ccc2c(c1....
4 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
5 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
6 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
7 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
8 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
9 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
10 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
11 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
12 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
13 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
14 6H12 - FJK C37 H41 N9 O3 c1cc2c(c(c....
15 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
16 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
17 2VJB - CCD C8 H20 N O C[C@H](CCC....
18 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
19 2ACK - EDR C10 H16 N O CC[N+](C)(....
20 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
21 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
22 2C58 - ETM C5 H14 N S C[N+](C)(C....
23 2VJC - CHH C8 H18 N O CC(=O)CCC[....
24 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
25 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
26 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
27 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
28 1GQR - SAF C10 H15 N O C[C@@H](c1....
29 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
30 2VJD - CCD C8 H20 N O C[C@H](CCC....
31 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
32 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
33 2VJA - CCD C8 H20 N O C[C@H](CCC....
34 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
35 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
36 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
37 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
38 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
39 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
40 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
41 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
42 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
43 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
44 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
45 2C5G - ETM C5 H14 N S C[N+](C)(C....
46 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
47 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
48 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
49 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
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: EDR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EDR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EDR; Similar ligands found: 672
No: Ligand Similarity coefficient
1 XCZ 0.9717
2 A09 0.9677
3 51R 0.9677
4 FBW 0.9637
5 069 0.9594
6 EKZ 0.9557
7 J9T 0.9541
8 PMB 0.9497
9 7MU 0.9495
10 DBX 0.9492
11 K5W 0.9492
12 X0V 0.9475
13 LNR 0.9467
14 EYK 0.9463
15 45L 0.9460
16 A13 0.9452
17 KBB 0.9447
18 FB2 0.9433
19 B09 0.9402
20 FBV 0.9399
21 3FH 0.9397
22 SVD 0.9392
23 FB1 0.9387
24 MXN 0.9387
25 ISZ 0.9370
26 A29 0.9367
27 APG 0.9367
28 FBU 0.9363
29 MJ2 0.9355
30 GJZ 0.9355
31 4FH 0.9354
32 QUS 0.9354
33 FEH 0.9348
34 CFI 0.9347
35 JFJ 0.9346
36 4SX 0.9342
37 IFP 0.9339
38 4CS 0.9337
39 SAF 0.9325
40 NIZ 0.9315
41 NMJ 0.9314
42 1DJ 0.9307
43 SMN 0.9306
44 PEP 0.9305
45 2PG 0.9300
46 FBM 0.9298
47 QMP 0.9297
48 BHO 0.9295
49 I1E 0.9291
50 TPA 0.9291
51 DA4 0.9290
52 3NT 0.9286
53 2AL 0.9282
54 BCU 0.9282
55 173 0.9280
56 6OT 0.9276
57 3HB 0.9271
58 MWP 0.9271
59 3AB 0.9267
60 GAB 0.9266
61 HQJ 0.9259
62 SYG 0.9251
63 F9P 0.9250
64 OVV 0.9249
65 13P 0.9244
66 23J 0.9233
67 1DV 0.9232
68 B3U 0.9228
69 MNN 0.9227
70 NHG 0.9223
71 6M4 0.9220
72 L5V 0.9214
73 RJY 0.9211
74 ASC 0.9199
75 HA5 0.9198
76 SHA 0.9197
77 KUF 0.9196
78 UFV 0.9194
79 KJM 0.9191
80 53C 0.9185
81 0OC 0.9182
82 LDP 0.9182
83 PAC 0.9181
84 RMN 0.9181
85 SRO 0.9179
86 ALE 0.9178
87 XDE 0.9178
88 PZI 0.9178
89 FA1 0.9177
90 SAN 0.9174
91 GRO 0.9172
92 E35 0.9167
93 R2P 0.9165
94 DHB 0.9164
95 BRT 0.9157
96 3OC 0.9154
97 9RH 0.9154
98 TSU 0.9153
99 258 0.9152
100 PHE 0.9148
101 263 0.9147
102 XM0 0.9142
103 INO 0.9141
104 SD4 0.9140
105 NNO 0.9139
106 DHY 0.9139
107 L99 0.9139
108 K7M 0.9136
109 HJH 0.9136
110 3HP 0.9136
111 3BZ 0.9136
112 WCE 0.9135
113 DOR 0.9134
114 GP9 0.9134
115 4NC 0.9123
116 8GC 0.9121
117 VXX 0.9119
118 3SL 0.9116
119 KTA 0.9115
120 R20 0.9113
121 AAS 0.9112
122 FK8 0.9112
123 1P7 0.9112
124 92K 0.9111
125 BNF 0.9111
126 DHK 0.9108
127 268 0.9108
128 QY9 0.9107
129 OMD 0.9107
130 B85 0.9106
131 8OZ 0.9103
132 3AL 0.9102
133 KDG 0.9097
134 FCR 0.9093
135 9RW 0.9093
136 OTR 0.9091
137 ORO 0.9091
138 LYL 0.9084
139 8K2 0.9083
140 93K 0.9082
141 P9P 0.9081
142 HPS 0.9081
143 4ME 0.9079
144 HIC 0.9078
145 P80 0.9078
146 52C 0.9073
147 0JD 0.9072
148 RM1 0.9069
149 FBS 0.9067
150 FBT 0.9067
151 HDH 0.9065
152 HIS 0.9064
153 RNS 0.9064
154 NYL 0.9063
155 RHU 0.9063
156 M3H 0.9060
157 ZZZ 0.9060
158 H4E 0.9060
159 MYJ 0.9059
160 SS2 0.9058
161 9TW 0.9056
162 0F9 0.9054
163 NCT 0.9053
164 URC 0.9052
165 293 0.9051
166 PGH 0.9051
167 BNS 0.9048
168 4J8 0.9048
169 3QM 0.9048
170 1SA 0.9047
171 TAG 0.9047
172 2F6 0.9047
173 6PC 0.9046
174 N4B 0.9043
175 5B1 0.9042
176 61M 0.9041
177 T9G 0.9036
178 OVM 0.9033
179 FHB 0.9032
180 FA3 0.9032
181 9R5 0.9031
182 SJ5 0.9030
183 6ME 0.9030
184 TT4 0.9030
185 5HN 0.9029
186 D1X 0.9029
187 GZ3 0.9028
188 Q02 0.9026
189 URS 0.9026
190 FUD 0.9024
191 3C4 0.9024
192 AMS 0.9024
193 7N0 0.9023
194 CHB 0.9023
195 R67 0.9023
196 IHB 0.9022
197 I3A 0.9021
198 5QY 0.9018
199 S2P 0.9017
200 GTQ 0.9017
201 3BU 0.9016
202 KOJ 0.9013
203 QBM 0.9012
204 2AQ 0.9012
205 FE DB1 0.9011
206 EGR 0.9010
207 1DQ 0.9010
208 PBA 0.9009
209 VNL 0.9009
210 COU 0.9006
211 6FZ 0.9006
212 RSO 0.9005
213 XQI 0.9005
214 OXC 0.9004
215 BZ3 0.9001
216 XXG 0.9001
217 3HA 0.9001
218 2C2 0.9000
219 CTS 0.8999
220 GVG 0.8999
221 PPY 0.8998
222 DBH 0.8995
223 34D 0.8995
224 5GU 0.8995
225 EV0 0.8994
226 CXF 0.8994
227 4A3 0.8993
228 6CS 0.8993
229 3F0 0.8992
230 1F1 0.8992
231 OCH 0.8991
232 PEQ 0.8991
233 DS0 0.8990
234 2HO 0.8990
235 Q88 0.8989
236 F31 0.8989
237 42J 0.8989
238 LSQ 0.8989
239 3M0 0.8988
240 G3P 0.8985
241 ONR 0.8985
242 9TZ 0.8984
243 H42 0.8982
244 G3H 0.8982
245 5RG 0.8981
246 AS3 0.8980
247 TTL 0.8979
248 CTL 0.8979
249 3PG 0.8978
250 SS1 0.8978
251 271 0.8975
252 5OB 0.8975
253 3MB 0.8974
254 LT1 0.8974
255 OIA 0.8974
256 BGC 0.8973
257 5MK 0.8972
258 LT2 0.8971
259 C9E 0.8969
260 1GP 0.8968
261 54G 0.8968
262 G2H 0.8967
263 GLC 0.8965
264 PZA 0.8962
265 4NG 0.8961
266 LLQ 0.8960
267 HCI 0.8959
268 KDF 0.8959
269 MAJ 0.8959
270 B40 0.8957
271 SHI 0.8957
272 B2J 0.8956
273 KFH 0.8956
274 B62 0.8953
275 5WV 0.8952
276 PEZ 0.8952
277 HFA 0.8951
278 M58 0.8949
279 CEE 0.8945
280 FA0 0.8945
281 4VY 0.8943
282 42C 0.8943
283 MLT 0.8943
284 MUA 0.8942
285 XSP 0.8942
286 SKM 0.8942
287 PRA 0.8941
288 HHH 0.8941
289 IP0 0.8940
290 HY1 0.8940
291 2FY 0.8939
292 ZZ2 0.8938
293 3HM 0.8938
294 TSS 0.8938
295 7MX 0.8936
296 GDE 0.8935
297 AEH 0.8935
298 HQ9 0.8934
299 AW5 0.8934
300 3ID 0.8934
301 AC0 0.8931
302 PEA 0.8930
303 GLO 0.8930
304 NCA 0.8929
305 4HM 0.8929
306 QSC 0.8928
307 TIU 0.8926
308 SDD 0.8923
309 0V5 0.8923
310 SX1 0.8921
311 2LP 0.8920
312 HNK 0.8919
313 GYE 0.8919
314 ASO 0.8919
315 EOL 0.8918
316 XBT 0.8918
317 OW4 0.8916
318 BEZ 0.8915
319 V55 0.8913
320 5NI 0.8912
321 4M0 0.8912
322 ZXD 0.8911
323 BEN 0.8910
324 3SK 0.8908
325 HL4 0.8908
326 SEP 0.8907
327 0LH 0.8907
328 5M0 0.8907
329 SQV 0.8904
330 DEE 0.8903
331 4XV 0.8903
332 H7Y 0.8902
333 DX3 0.8901
334 2D8 0.8900
335 BAM 0.8900
336 JTH 0.8900
337 ICB 0.8898
338 ROI 0.8897
339 DMD 0.8895
340 3U4 0.8894
341 44V 0.8893
342 PEL 0.8893
343 IAC 0.8891
344 SOR 0.8891
345 DHS 0.8889
346 1WC 0.8889
347 PBC 0.8888
348 7WG 0.8888
349 5CU 0.8887
350 AL0 0.8887
351 1P3 0.8885
352 FF3 0.8884
353 A3M 0.8882
354 SRT 0.8881
355 15N 0.8881
356 LY0 0.8881
357 5RN 0.8878
358 M4T 0.8877
359 BDP 0.8877
360 7ME 0.8877
361 SIF 0.8877
362 3YP 0.8877
363 AOS 0.8876
364 JF6 0.8874
365 9KH 0.8873
366 TZL 0.8872
367 PO6 0.8872
368 OAA 0.8869
369 HHI 0.8868
370 CXP 0.8867
371 ES6 0.8867
372 BSX 0.8866
373 SYC 0.8864
374 HXX 0.8864
375 BE2 0.8863
376 SAL 0.8862
377 ICF 0.8862
378 791 0.8862
379 4FA 0.8862
380 EVA 0.8861
381 COI 0.8860
382 NIO 0.8860
383 VNJ 0.8859
384 LMR 0.8858
385 UNU 0.8856
386 TLA 0.8855
387 SPV 0.8854
388 Q6T 0.8851
389 4SV 0.8851
390 TSR 0.8851
391 YTX 0.8850
392 GTK 0.8849
393 4XS 0.8849
394 GLU 0.8849
395 PTU 0.8848
396 3LR 0.8848
397 RUY 0.8847
398 NTN 0.8846
399 TEO 0.8843
400 MQB 0.8842
401 YCP 0.8842
402 MS9 0.8841
403 GCO 0.8841
404 J0Z 0.8841
405 HL5 0.8841
406 FOT 0.8841
407 GLN 0.8840
408 NBZ 0.8838
409 NVU 0.8835
410 I38 0.8834
411 JRB 0.8833
412 E7Z 0.8832
413 264 0.8832
414 ZBT 0.8831
415 ASP 0.8829
416 ISN 0.8828
417 J9W 0.8828
418 OHP 0.8828
419 JZ4 0.8828
420 C2A 0.8827
421 OVP 0.8825
422 2HC 0.8825
423 FP1 0.8824
424 261 0.8824
425 PGA 0.8823
426 0W8 0.8823
427 CFA 0.8822
428 O2A 0.8821
429 1LQ 0.8821
430 46P 0.8821
431 RNT 0.8817
432 AKG 0.8816
433 NPO 0.8816
434 PSE 0.8816
435 XYL 0.8814
436 RB5 0.8814
437 SYM 0.8813
438 DGL 0.8813
439 ES7 0.8811
440 VGL 0.8811
441 FRU 0.8811
442 AC6 0.8811
443 9MG 0.8810
444 NDH 0.8810
445 YPN 0.8810
446 8XL 0.8808
447 JKE 0.8804
448 DI6 0.8804
449 DIR 0.8803
450 HIO 0.8802
451 IJZ 0.8801
452 WOT 0.8800
453 7WV 0.8800
454 DHI 0.8800
455 QIC 0.8796
456 DYA 0.8796
457 33S 0.8795
458 LPK 0.8795
459 HHA 0.8795
460 AKH 0.8794
461 DPN 0.8794
462 PMF 0.8792
463 1LN 0.8791
464 P7Y 0.8791
465 XUL 0.8790
466 F60 0.8790
467 PRZ 0.8789
468 N5J 0.8788
469 KKN 0.8788
470 SOL 0.8786
471 QDK 0.8785
472 HPV 0.8784
473 XX2 0.8784
474 7VS 0.8784
475 6AI 0.8782
476 YRL 0.8782
477 DQA 0.8782
478 6M9 0.8781
479 SWA 0.8780
480 GZQ 0.8779
481 DEW 0.8778
482 1WD 0.8777
483 2HG 0.8777
484 MUC 0.8775
485 7CT 0.8773
486 4Z4 0.8773
487 3R6 0.8772
488 HG3 0.8771
489 1XA 0.8771
490 PPT 0.8771
491 4AA 0.8770
492 5DI 0.8769
493 1SQ 0.8768
494 DGN 0.8768
495 M1Q 0.8768
496 DAL DAL 0.8767
497 IT2 0.8764
498 XX3 0.8764
499 JZ7 0.8762
500 R9S 0.8762
501 5H1 0.8759
502 ADZ 0.8759
503 I4B 0.8758
504 5AC 0.8757
505 IPB 0.8756
506 BZX 0.8756
507 4PN 0.8755
508 GCU 0.8755
509 XEN 0.8754
510 XIZ 0.8754
511 8U3 0.8753
512 40E 0.8752
513 LTT 0.8752
514 AEF 0.8750
515 X8Z 0.8749
516 EA1 0.8748
517 SXS 0.8748
518 HF2 0.8747
519 JLZ 0.8747
520 RAT 0.8745
521 IOP 0.8743
522 P58 0.8741
523 G5V 0.8739
524 5MB 0.8739
525 14O 0.8738
526 3IT 0.8737
527 AZ8 0.8735
528 C2U 0.8735
529 X05 0.8734
530 F05 0.8732
531 PSJ 0.8731
532 SLC 0.8729
533 TIH 0.8726
534 1NP 0.8725
535 LEU 0.8724
536 56D 0.8723
537 NOJ 0.8723
538 LFC 0.8722
539 XLS 0.8721
540 36M 0.8721
541 IPZ 0.8719
542 JBK 0.8719
543 HJP 0.8719
544 GUN 0.8710
545 SR1 0.8710
546 PRY 0.8708
547 K6H 0.8707
548 4HP 0.8706
549 CN0 0.8705
550 OSE 0.8705
551 OW7 0.8702
552 MCO 0.8702
553 FGZ 0.8701
554 269 0.8701
555 HPT 0.8701
556 GTR 0.8699
557 OA3 0.8698
558 JBH 0.8697
559 ALA ALA 0.8697
560 256 0.8696
561 9PY 0.8695
562 CRN 0.8695
563 PJL 0.8694
564 ZZ3 0.8693
565 Q03 0.8691
566 0RW 0.8691
567 QSB 0.8690
568 2K4 0.8688
569 UNC 0.8688
570 5IQ 0.8686
571 AFR 0.8686
572 149 0.8684
573 5MI 0.8683
574 7Q1 0.8682
575 SER PRO 0.8682
576 7BC 0.8682
577 RD4 0.8680
578 E1P 0.8679
579 SVN 0.8677
580 54D 0.8676
581 ES1 0.8672
582 TZE 0.8672
583 NGO 0.8671
584 KBG 0.8671
585 4YS 0.8669
586 ALA PRO 0.8669
587 S76 0.8668
588 BHH 0.8667
589 ASN 0.8665
590 3CU 0.8665
591 NGT 0.8664
592 PFL 0.8663
593 O7U 0.8659
594 9BF 0.8657
595 XQG 0.8656
596 ADA 0.8655
597 2RH 0.8654
598 CIT 0.8654
599 RBJ 0.8653
600 M1H 0.8651
601 O45 0.8649
602 24W 0.8648
603 9DG 0.8648
604 MB1 0.8645
605 GLY PRO 0.8645
606 XAN 0.8645
607 AEG 0.8643
608 AZA 0.8643
609 3XX 0.8643
610 CYX 0.8643
611 NFA 0.8642
612 GWM 0.8642
613 DIU 0.8641
614 PCS 0.8641
615 BPW 0.8640
616 AMQ 0.8640
617 2IT 0.8639
618 PBN 0.8636
619 JPZ 0.8634
620 DMV 0.8630
621 41K 0.8630
622 I2E 0.8625
623 9EW 0.8625
624 TPO 0.8624
625 BE7 0.8624
626 RBL 0.8624
627 M0W 0.8623
628 FQI 0.8622
629 L7T 0.8617
630 2A7 0.8617
631 7HQ 0.8616
632 7NI 0.8614
633 5ZZ 0.8612
634 3DO 0.8610
635 2CK 0.8610
636 M4S 0.8607
637 GCB 0.8606
638 HPA 0.8602
639 5SG 0.8602
640 F1A 0.8602
641 A9P 0.8600
642 4RW 0.8598
643 3R9 0.8595
644 5Q0 0.8595
645 KGK 0.8595
646 M74 0.8595
647 GCS 0.8591
648 FIX 0.8587
649 JYD 0.8585
650 ADE 0.8584
651 GAG 0.8584
652 15L 0.8581
653 9SE 0.8578
654 QBS 0.8577
655 BK9 0.8571
656 LGC 0.8570
657 141 0.8566
658 GBN 0.8563
659 5WY 0.8562
660 KMT 0.8562
661 8GL 0.8561
662 289 0.8551
663 LTL 0.8551
664 290 0.8550
665 AZG 0.8549
666 6AP 0.8549
667 A2F 0.8548
668 HQY 0.8547
669 SBK 0.8538
670 HYA 0.8534
671 14W 0.8532
672 DIG 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CKM; Ligand: AA7; 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: 2ckm.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CKM; Ligand: AA7; 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: 2ckm.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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