Receptor
PDB id Resolution Class Description Source Keywords
5E4T 2.43 Å EC: 3.1.1.7 ACETYLCHOLINESTERASE METHYLENE BLUE WITH PEG TORPEDO CALIFORNICA INHIBITOR HYDROLASE
Ref.: THE IMPACT OF CRYSTALLIZATION CONDITIONS ON STRUCTU DRUG DESIGN: A CASE STUDY ON THE METHYLENE BLUE/ACETYLCHOLINESTERASE COMPLEX. PROTEIN SCI. V. 25 1096 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:633;
A:637;
A:634;
A:631;
A:638;
A:636;
A:630;
A:635;
A:632;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PGE A:628;
A:629;
A:627;
A:625;
A:626;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
NAG NAG BMA MAN MAN D:1;
Invalid;
none;
submit data
n/a n/a
PEG A:622;
A:624;
A:619;
A:613;
A:615;
A:616;
A:621;
A:618;
A:614;
A:617;
A:623;
A:620;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
NAG FUC B:1;
Invalid;
none;
submit data
367.351 n/a O=C(N...
NAG NAG BMA MAN C:1;
Invalid;
none;
submit data
732.686 n/a O=C(N...
MBT A:612;
Valid;
none;
Ki = 40 nM
284.399 C16 H18 N3 S CN(C)...
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: MBT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MBT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MBT; Similar ligands found: 243
No: Ligand Similarity coefficient
1 AO 0.9977
2 124 0.9552
3 0NJ 0.9389
4 A05 0.9385
5 01I 0.9341
6 802 0.9317
7 801 0.9294
8 120 0.9293
9 907 0.9283
10 CR4 0.9250
11 1UR 0.9249
12 BMZ 0.9246
13 121 0.9239
14 4UM 0.9236
15 1UT 0.9228
16 334 0.9226
17 23M 0.9212
18 A64 0.9208
19 1V0 0.9207
20 HRD 0.9193
21 122 0.9190
22 SAU 0.9188
23 F08 0.9164
24 1V8 0.9149
25 517 0.9149
26 ESJ 0.9145
27 29F 0.9138
28 97K 0.9129
29 A8D 0.9128
30 U32 0.9125
31 BBP 0.9116
32 08C 0.9114
33 27F 0.9110
34 OLU 0.9108
35 L43 0.9098
36 WF4 0.9090
37 3MI 0.9089
38 123 0.9082
39 A63 0.9081
40 END 0.9079
41 06R 0.9063
42 A9E 0.9063
43 RF2 0.9060
44 1UZ 0.9041
45 E8Z 0.9040
46 CUE 0.9039
47 F36 0.9036
48 PRL 0.9035
49 72H 0.9035
50 ENY 0.9035
51 797 0.9029
52 E98 0.9029
53 XAV 0.9021
54 Z3R 0.9019
55 5Z5 0.9018
56 E92 0.9018
57 2WU 0.9017
58 GN5 0.9015
59 JL7 0.9015
60 F5N 0.9010
61 BRZ 0.9010
62 397 0.9004
63 C0V 0.8998
64 31F 0.8998
65 LC1 0.8998
66 W2E 0.8990
67 STR 0.8980
68 K7H 0.8976
69 272 0.8965
70 TFX 0.8964
71 3K1 0.8962
72 PLO 0.8961
73 NVS 0.8957
74 ECS 0.8952
75 1DR 0.8947
76 1R5 0.8943
77 KWD 0.8942
78 G2V 0.8930
79 LU2 0.8928
80 SLX 0.8922
81 62D 0.8922
82 EQU 0.8920
83 AD6 0.8920
84 135 0.8918
85 4P9 0.8918
86 BER 0.8914
87 ZTW 0.8913
88 O53 0.8911
89 WG8 0.8904
90 EST 0.8903
91 LZ3 0.8900
92 S98 0.8893
93 EES 0.8892
94 6VW 0.8888
95 KWV 0.8885
96 J2W 0.8884
97 7G2 0.8882
98 5OR 0.8878
99 GEN 0.8878
100 6ZE 0.8872
101 F33 0.8872
102 HUL 0.8871
103 338 0.8869
104 DFL 0.8869
105 1CA 0.8866
106 DEH 0.8865
107 LUM 0.8861
108 20N 0.8860
109 ESR 0.8860
110 0S0 0.8855
111 A9B 0.8852
112 DN8 0.8851
113 25F 0.8851
114 IDZ 0.8848
115 WZC 0.8842
116 P7V 0.8840
117 7B1 0.8840
118 A73 0.8832
119 A1Z 0.8830
120 3G6 0.8829
121 NKI 0.8828
122 CTI 0.8824
123 91F 0.8823
124 32F 0.8821
125 17M 0.8818
126 72G 0.8817
127 AJG 0.8815
128 ESM 0.8813
129 5WW 0.8801
130 9EG 0.8801
131 3F4 0.8800
132 HH6 0.8797
133 1VG 0.8794
134 FT2 0.8791
135 RGK 0.8790
136 SDN 0.8788
137 J3Z 0.8787
138 6JP 0.8784
139 2ZI 0.8780
140 DHT 0.8779
141 3G5 0.8778
142 KU1 0.8776
143 4CN 0.8774
144 6JM 0.8772
145 AX1 0.8769
146 5SD 0.8767
147 7FC 0.8766
148 IY5 0.8765
149 X2L 0.8762
150 1V1 0.8760
151 1UW 0.8760
152 LIG 0.8760
153 6DH 0.8756
154 AOM 0.8751
155 Q92 0.8751
156 79X 0.8749
157 7FZ 0.8748
158 1HP 0.8746
159 20D 0.8744
160 TES 0.8744
161 90G 0.8743
162 NIF 0.8741
163 7KE 0.8738
164 2OX 0.8738
165 6AN 0.8737
166 Q0K 0.8737
167 4HG 0.8734
168 T21 0.8733
169 3DL 0.8729
170 HCC 0.8727
171 1Q1 0.8719
172 0UL 0.8718
173 9C8 0.8716
174 9B2 0.8716
175 ASD 0.8713
176 AGI 0.8713
177 2JP 0.8711
178 AQN 0.8709
179 K3T 0.8708
180 D26 0.8705
181 ZUF 0.8703
182 68C 0.8703
183 NAR 0.8702
184 L02 0.8699
185 FNT 0.8699
186 1XS 0.8697
187 UN9 0.8690
188 T5J 0.8684
189 ESL 0.8683
190 DX8 0.8680
191 4KN 0.8679
192 609 0.8678
193 LWA 0.8677
194 0RA 0.8677
195 XZ1 0.8674
196 YZ9 0.8672
197 4UE 0.8664
198 R18 0.8664
199 JKN 0.8660
200 OUG 0.8656
201 OSJ 0.8655
202 ESZ 0.8651
203 4B8 0.8648
204 3WL 0.8648
205 Q7U 0.8644
206 47X 0.8644
207 MRE 0.8643
208 OUA 0.8641
209 BRN 0.8640
210 7GK 0.8640
211 35K 0.8631
212 TID 0.8629
213 FSE 0.8619
214 CDJ 0.8618
215 H4B 0.8616
216 5XM 0.8614
217 NZO 0.8606
218 K97 0.8604
219 2UV 0.8603
220 7FU 0.8597
221 MI2 0.8595
222 FJR 0.8592
223 F70 0.8585
224 PDN 0.8583
225 PIQ 0.8583
226 HPX 0.8582
227 UAY 0.8581
228 MXM 0.8579
229 WLH 0.8576
230 LI7 0.8575
231 J2Q 0.8567
232 0FZ 0.8566
233 BRY 0.8565
234 OSD 0.8560
235 PW8 0.8556
236 9AW 0.8555
237 8V8 0.8541
238 BX4 0.8539
239 JMM 0.8539
240 KMP 0.8531
241 QUE 0.8527
242 J1K 0.8526
243 4AU 0.8512
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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