Receptor
PDB id Resolution Class Description Source Keywords
2C5G 1.95 Å EC: 3.1.1.7 TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH 20M THIOCHOLINE TORPEDO CALIFORNICA HYDROLASE SERINE ESTERASE SYNAPSE MEMBRANE NEUROTRANSMITCLEAVAGE ALPHA/BETA HYDROLASE SUBSTRATE HYDROLYSIS MICHAMENTEN COMPLEX SUBSTRATE INHIBITION ALTERNATIVE SPLICINGGLYCOPROTEIN ANCHOR LIPOPROTEIN
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE TRAFFIC AND INHI ACETYLCHOLINESTERASE. EMBO J. V. 25 2746 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1537;
A:1539;
A:1540;
A:1541;
A:1542;
A:1543;
A:1544;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ETM A:1536;
A:1538;
Valid;
Valid;
none;
none;
submit data
120.236 C5 H14 N S C[N+]...
NAG A:1545;
A:1546;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PGE A:1547;
A:1548;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
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: 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: 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 : 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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