Receptor
PDB id Resolution Class Description Source Keywords
6G1U 1.79 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERAS COMPLEX WITH 9-AMINO-6-CHLORO-1,2,3,4-TETRAHYDRO-10-METHYLAI UM TETRONARCE CALIFORNICA TORPEDO CALIFORNICA ACETYLCHOLINESTERASE AD ALZHEIMER DISEHYDROLASE
Ref.: INCREASING POLARITY IN TACRINE AND HUPRINE DERIVATI POTENT ANTICHOLINESTERASE AGENTS FOR THE TREATMENT MYASTHENIA GRAVIS. MOLECULES V. 23 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E1K B:607;
A:607;
B:608;
B:606;
A:608;
B:605;
A:610;
A:609;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
none;
none;
none;
none;
none;
none;
Atoms found MORE than expected: % Diff = 2;
 submit data
247.743 C14 H16 Cl N2 C[n+]...
CL B:609;
A:611;
A:612;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
PEG A:604;
A:606;
A:605;
B:604;
A:614;
B:610;
A:613;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
NAG B:602;
B:601;
A:601;
A:603;
B:603;
B:611;
A:602;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
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: E1K; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E1K 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E1K; Similar ligands found: 578
No: Ligand Similarity coefficient
1 THA 0.9629
2 AA 0.9595
3 537 0.9557
4 ANF 0.9554
5 8MO 0.9488
6 9TF 0.9480
7 6FB 0.9454
8 EMO 0.9453
9 BA5 0.9438
10 3J8 0.9431
11 DNA 0.9372
12 27B 0.9359
13 DRG 0.9349
14 PRL 0.9341
15 4RU 0.9338
16 TXQ 0.9337
17 1HN 0.9320
18 B56 0.9316
19 GJP 0.9316
20 DPT 0.9305
21 H5B 0.9292
22 3R4 0.9292
23 2FQ 0.9288
24 2KA 0.9287
25 2K8 0.9281
26 AN3 0.9272
27 RHN 0.9259
28 30G 0.9251
29 68A 0.9251
30 HRM 0.9250
31 X0U 0.9244
32 HHS 0.9233
33 FDR 0.9231
34 AP4 0.9230
35 ZYR 0.9218
36 PEY 0.9211
37 FQX 0.9208
38 LFN 0.9205
39 ITE 0.9202
40 NRA 0.9197
41 ST2 0.9196
42 GNM 0.9195
43 XM5 0.9191
44 PH2 0.9190
45 BIK 0.9189
46 ANC 0.9186
47 HHR 0.9185
48 6QF 0.9184
49 BNX 0.9182
50 AQN 0.9181
51 9KZ 0.9180
52 IQZ 0.9174
53 BIO 0.9173
54 344 0.9170
55 9KT 0.9169
56 HBO 0.9166
57 LDR 0.9164
58 JTA 0.9158
59 KMY 0.9158
60 9AP 0.9155
61 LI6 0.9153
62 8HC 0.9152
63 5TY 0.9152
64 209 0.9140
65 K44 0.9138
66 N0Z 0.9138
67 Q0K 0.9137
68 54X 0.9136
69 GNV 0.9134
70 2GQ 0.9131
71 NAG 0.9130
72 4KL 0.9129
73 CHQ 0.9125
74 0FK 0.9116
75 TIY 0.9115
76 K7H 0.9110
77 CKA 0.9106
78 1DR 0.9103
79 BGU 0.9103
80 S60 0.9100
81 KF5 0.9099
82 ZSP 0.9096
83 8SK 0.9092
84 GDL 0.9090
85 K3Q 0.9087
86 MD6 0.9083
87 H33 0.9080
88 5V7 0.9079
89 BZJ 0.9075
90 REF 0.9070
91 LOG 0.9070
92 Z21 0.9069
93 0FR 0.9062
94 CX6 0.9058
95 KYA 0.9055
96 CLZ 0.9054
97 H2B 0.9049
98 HBI 0.9049
99 15E 0.9048
100 VUP 0.9047
101 GI3 0.9044
102 4AN 0.9043
103 H4B 0.9042
104 3QV 0.9041
105 19E 0.9032
106 39Z 0.9031
107 2WU 0.9021
108 NEU 0.9020
109 JG8 0.9017
110 9FL 0.9016
111 9R5 0.9015
112 1KP 0.9011
113 V1T 0.9009
114 B52 0.9009
115 CH9 0.9008
116 BPY 0.9007
117 LUM 0.9007
118 WS7 0.9004
119 MNY 0.9004
120 A2G 0.9002
121 BHS 0.9000
122 V13 0.8999
123 28N 0.8998
124 G12 0.8994
125 IBM 0.8994
126 K68 0.8990
127 K37 0.8989
128 HNT 0.8986
129 DK1 0.8984
130 6E8 0.8983
131 5GT 0.8981
132 1IT 0.8979
133 S98 0.8979
134 9UL 0.8978
135 5VL 0.8976
136 15N 0.8976
137 2JK 0.8975
138 JRO 0.8973
139 6KT 0.8973
140 SJK 0.8971
141 0N7 0.8970
142 NDG 0.8969
143 TCR 0.8969
144 TXW 0.8968
145 3VX 0.8967
146 MXX 0.8965
147 0OK 0.8964
148 BQ2 0.8964
149 9CA 0.8960
150 BPU 0.8960
151 EQU 0.8956
152 0JD 0.8954
153 FLV 0.8954
154 7B3 0.8953
155 5AD 0.8951
156 PJW 0.8951
157 RH1 0.8949
158 12T 0.8948
159 DNQ 0.8948
160 F2W 0.8948
161 EAE 0.8948
162 L1Q 0.8944
163 1EL 0.8942
164 9OF 0.8938
165 21D 0.8937
166 HQD 0.8937
167 4I8 0.8934
168 CNI 0.8932
169 UFO 0.8931
170 SNG 0.8929
171 K25 0.8929
172 3ZB 0.8925
173 GNY 0.8923
174 44W 0.8921
175 X0T 0.8919
176 K97 0.8919
177 NGA 0.8917
178 B21 0.8915
179 E1T 0.8914
180 AJY 0.8913
181 UNJ 0.8912
182 LL1 0.8911
183 226 0.8911
184 MVN 0.8911
185 L46 0.8910
186 S8A 0.8909
187 1YL 0.8908
188 JP2 0.8906
189 OTW 0.8905
190 QNM 0.8905
191 DX7 0.8905
192 W81 0.8903
193 3GQ 0.8902
194 N91 0.8901
195 Y3L 0.8901
196 2J1 0.8897
197 SLS 0.8896
198 GNJ 0.8895
199 4BL 0.8895
200 0J5 0.8895
201 JBZ 0.8893
202 DQU 0.8893
203 K32 0.8893
204 CG 0.8891
205 4TU 0.8890
206 OQC 0.8890
207 0J4 0.8890
208 8XL 0.8889
209 XHP 0.8889
210 TTY 0.8888
211 PRF 0.8887
212 4BY 0.8885
213 7MX 0.8885
214 JWS 0.8884
215 AXX 0.8882
216 1A7 0.8881
217 M5H 0.8879
218 CUE 0.8879
219 5RO 0.8879
220 MNS 0.8878
221 MFR 0.8874
222 0FO 0.8871
223 WS6 0.8871
224 AZ9 0.8870
225 II4 0.8870
226 EST 0.8870
227 BEA 0.8868
228 K22 0.8867
229 BBK 0.8866
230 KJ5 0.8866
231 S0D 0.8866
232 1ZC 0.8865
233 ZHA 0.8864
234 GSY 0.8863
235 PQ0 0.8862
236 1QP 0.8860
237 582 0.8857
238 NDD 0.8855
239 9ZE 0.8854
240 ROI 0.8853
241 363 0.8852
242 0FN 0.8852
243 27M 0.8847
244 CK2 0.8844
245 MM2 0.8843
246 OPA 0.8842
247 OTA 0.8841
248 P83 0.8841
249 CFF 0.8837
250 6ME 0.8837
251 F5C 0.8837
252 XCG 0.8837
253 AZN 0.8836
254 5WT 0.8836
255 AMR 0.8836
256 2AN 0.8835
257 WSD 0.8834
258 M3F 0.8833
259 FF2 0.8832
260 B62 0.8832
261 MFZ 0.8830
262 F40 0.8829
263 TMG 0.8829
264 BGC 0.8828
265 1QV 0.8826
266 92P 0.8825
267 QIV 0.8825
268 JU2 0.8824
269 TOF 0.8823
270 44V 0.8823
271 VK3 0.8823
272 SYA 0.8822
273 ST1 0.8819
274 LZ2 0.8819
275 COL 0.8818
276 X8D 0.8817
277 YZ9 0.8813
278 PHH 0.8812
279 0UL 0.8812
280 NYJ 0.8812
281 GO2 0.8811
282 6X9 0.8810
283 I4D 0.8810
284 5VJ 0.8808
285 KP2 0.8808
286 N8Y 0.8805
287 7FU 0.8804
288 3Y7 0.8804
289 5GV 0.8802
290 P4L 0.8802
291 M78 0.8800
292 C2Y 0.8799
293 M4E 0.8799
294 PYQ 0.8798
295 MS9 0.8796
296 EN1 0.8796
297 XFE 0.8796
298 RXA 0.8796
299 5E5 0.8796
300 UXH 0.8795
301 WV7 0.8795
302 9CE 0.8793
303 APS 0.8793
304 KLK 0.8793
305 LP8 0.8792
306 QX4 0.8790
307 Z73 0.8790
308 NQ 0.8790
309 22L 0.8788
310 X11 0.8786
311 S0E 0.8785
312 Z5P 0.8784
313 6BL 0.8783
314 AJG 0.8782
315 5NS 0.8781
316 NOM 0.8780
317 549 0.8780
318 OCZ 0.8780
319 A5H 0.8780
320 2LY 0.8779
321 A7H 0.8777
322 KW8 0.8775
323 3VS 0.8774
324 JCZ 0.8772
325 GF4 0.8772
326 ALR 0.8772
327 TEP 0.8771
328 UN9 0.8770
329 P9E 0.8770
330 1VK 0.8770
331 ARP 0.8767
332 8W9 0.8766
333 2MQ 0.8766
334 NID 0.8765
335 B2E 0.8763
336 4YO 0.8763
337 39O 0.8762
338 5SJ 0.8760
339 2PK 0.8760
340 JY4 0.8759
341 428 0.8756
342 E7R 0.8755
343 HRD 0.8752
344 3UG 0.8746
345 8NX 0.8744
346 YE7 0.8741
347 8G6 0.8739
348 1F1 0.8739
349 MM1 0.8737
350 ZEC 0.8736
351 MUR 0.8735
352 E7S 0.8735
353 PK3 0.8734
354 MQN 0.8733
355 CCV 0.8733
356 0XT 0.8733
357 PLP 0.8733
358 0TU 0.8731
359 IQ5 0.8730
360 SKF 0.8729
361 L1O 0.8729
362 HC8 0.8729
363 DX3 0.8729
364 KGK 0.8728
365 AJV 0.8726
366 X48 0.8725
367 5XL 0.8724
368 64C 0.8724
369 64E 0.8724
370 8ZE 0.8723
371 OAL 0.8723
372 4MU 0.8720
373 C9E 0.8717
374 L07 0.8715
375 DBQ 0.8715
376 TTL 0.8715
377 LZB 0.8715
378 G1P 0.8714
379 4JQ 0.8714
380 DPZ 0.8714
381 KDV 0.8714
382 6NT 0.8712
383 2PV 0.8710
384 0HN 0.8710
385 1V4 0.8709
386 I6G 0.8709
387 0F9 0.8709
388 5NN 0.8707
389 INE 0.8706
390 N2M 0.8706
391 PMP 0.8706
392 7ME 0.8705
393 ZME 0.8705
394 ADL 0.8703
395 6VD 0.8703
396 9LI 0.8702
397 EUE 0.8702
398 0HO 0.8702
399 ZYQ 0.8701
400 4B0 0.8701
401 X04 0.8700
402 ADN 0.8700
403 IV2 0.8698
404 LQ2 0.8693
405 96R 0.8693
406 DXK 0.8693
407 96U 0.8693
408 GHM 0.8693
409 3D1 0.8691
410 1V1 0.8690
411 774 0.8689
412 5NE 0.8688
413 1FL 0.8688
414 RSV 0.8687
415 BDP 0.8686
416 JF2 0.8686
417 QMR 0.8684
418 8XQ 0.8684
419 Q77 0.8684
420 GVY 0.8683
421 J38 0.8683
422 2QC 0.8680
423 BSP 0.8679
424 1V3 0.8678
425 680 0.8675
426 67X 0.8674
427 97T 0.8673
428 0SY 0.8672
429 ZVO 0.8671
430 L7T 0.8669
431 IOS 0.8669
432 JAW 0.8669
433 4AU 0.8669
434 JF1 0.8668
435 TBS 0.8667
436 N2I 0.8667
437 3A9 0.8667
438 EY2 0.8666
439 F4E 0.8666
440 ODO 0.8666
441 5QY 0.8665
442 J9Q 0.8664
443 8D6 0.8664
444 4AA 0.8664
445 BHQ 0.8663
446 3PF 0.8662
447 2J2 0.8661
448 18N 0.8659
449 KTW 0.8659
450 F02 0.8659
451 ESX 0.8658
452 BP7 0.8658
453 E3X 0.8657
454 H70 0.8657
455 A73 0.8656
456 D48 0.8654
457 TT4 0.8652
458 TRP 0.8652
459 2ZM 0.8652
460 ESP 0.8651
461 PFB 0.8651
462 6NI 0.8651
463 CZ0 0.8651
464 PIQ 0.8650
465 ESI 0.8649
466 DNF 0.8647
467 B0K 0.8644
468 3NY 0.8644
469 VC3 0.8644
470 AJ1 0.8643
471 94W 0.8641
472 272 0.8639
473 3GX 0.8637
474 EV2 0.8637
475 C53 0.8635
476 L22 0.8633
477 IAC 0.8633
478 9H2 0.8632
479 PQK 0.8630
480 QMS 0.8628
481 25F 0.8627
482 J6W 0.8626
483 20D 0.8625
484 SE2 0.8624
485 2LW 0.8623
486 HH6 0.8622
487 61M 0.8622
488 JYB 0.8622
489 MS0 0.8621
490 J5I 0.8619
491 G3E 0.8618
492 KJU 0.8618
493 4HB 0.8617
494 B57 0.8616
495 2HU 0.8616
496 7W1 0.8616
497 DX2 0.8615
498 6ZW 0.8615
499 18E 0.8614
500 J3Z 0.8612
501 JB8 0.8612
502 K6X 0.8609
503 CSN 0.8608
504 NKI 0.8607
505 GLC 0.8605
506 M6Z 0.8604
507 4V2 0.8604
508 R6T 0.8603
509 QBK 0.8602
510 RGK 0.8600
511 SNO 0.8599
512 4CN 0.8599
513 5NI 0.8599
514 OA3 0.8598
515 MT8 0.8597
516 RA7 0.8595
517 JAH 0.8595
518 DNC 0.8594
519 6DQ 0.8593
520 SDN 0.8591
521 IPD 0.8591
522 HA5 0.8590
523 KYN 0.8590
524 4ME 0.8589
525 R9Y 0.8589
526 4HG 0.8588
527 6FZ 0.8588
528 ZRK 0.8587
529 5GU 0.8587
530 DFL 0.8587
531 KJH 0.8586
532 E3D 0.8586
533 2FX 0.8586
534 LIG 0.8584
535 12Q 0.8583
536 PX7 0.8583
537 Q71 0.8583
538 OLU 0.8583
539 3VQ 0.8580
540 JDN 0.8579
541 37T 0.8577
542 BZ2 0.8575
543 5QX 0.8573
544 78Y 0.8572
545 SRO 0.8572
546 J1K 0.8572
547 ABI 0.8569
548 SKA 0.8569
549 TGX 0.8568
550 2D3 0.8566
551 URC 0.8565
552 JR2 0.8564
553 Y0V 0.8564
554 ENO 0.8561
555 QQQ 0.8559
556 K17 0.8558
557 G3F 0.8557
558 5LA 0.8554
559 505 0.8553
560 G6P 0.8552
561 2HQ 0.8547
562 NDM 0.8547
563 I2E 0.8545
564 3AE 0.8543
565 B1J 0.8534
566 WUB 0.8534
567 AJM 0.8533
568 VM1 0.8532
569 ET0 0.8528
570 LR5 0.8526
571 HQT 0.8526
572 SYV 0.8523
573 A29 0.8521
574 IXM 0.8517
575 535 0.8516
576 I3E 0.8513
577 F1A 0.8511
578 52F 0.8510
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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