Receptor
PDB id Resolution Class Description Source Keywords
2GYW 2.4 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF MUS MUSCULUS ACETYLCHOLINESTERASE IN CO OBIDOXIME MUS MUSCULUS ACETYLCHOLINESTERASE ACHE OXIME REACTIVATOR OBIDOXIME H
Ref.: CRYSTAL STRUCTURES OF ACETYLCHOLINESTERASE IN COMPL HI-6, ORTHO-7 AND OBIDOXIME: STRUCTURAL BASIS FOR DIFFERENCES IN THE ABILITY TO REACTIVATE TABUN CONJ BIOCHEM.PHARM. V. 72 597 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 A:951;
B:952;
Invalid;
Invalid;
none;
none;
submit data
60.009 C O3 C(=O)...
NAG A:701;
B:601;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC C:1;
Invalid;
none;
submit data
367.351 n/a O=C(N...
OBI A:952;
B:953;
Valid;
Valid;
none;
none;
submit data
288.302 C14 H16 N4 O3 c1c[n...
P6G B:901;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EHZ 2.5 Å EC: 3.1.1.7 MACHE-SYN TZ2PA5 COMPLEX FROM AN EQUIMOLAR MIXTURE OF THE SY ISOMERS MUS MUSCULUS ACETYLCHOLINESTERASE INHIBITOR CLICK CHEMISTRY TRIAZOLE
Ref.: STERIC AND DYNAMIC PARAMETERS INFLUENCING IN SITU CYCLOADDITIONS TO FORM TRIAZOLE INHIBITORS WITH CRY ACETYLCHOLINESTERASE. J.AM.CHEM.SOC. V. 138 1611 2016
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
2 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
3 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
4 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
5 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
6 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
7 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
8 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
9 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
10 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
11 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
12 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
13 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
14 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
15 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
16 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
17 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
18 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
19 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
20 2HA0 Kd = 0.037 mM CHH C8 H18 N O CC(=O)CCC[....
21 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
22 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
23 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
24 5FPP Kd = 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
25 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
26 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
27 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
28 2HA2 Kd = 0.022 mM SCK C14 H30 N2 O4 C[N+](C)(C....
29 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
30 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
31 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
32 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
70% Homology Family (118)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QAD ic50 = 14 nM HUZ C25 H40 N4 O CCCCN[C@@H....
2 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
3 6XTA ic50 = 2.8 nM O0Z C30 H42 N4 O CCCCN[C@@H....
4 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
5 6SAM ic50 = 0.0645 uM L3H C21 H25 N2 O2 c1ccc(cc1)....
6 6QAB ic50 = 6.2 nM HUQ C26 H42 N3 O CCCC[N+](C....
7 5NN0 Kd = 11.1 pM 92H C30 H37 N3 O CN(C)CCN(C....
8 6QAE ic50 = 3 nM HUK C26 H45 N3 CCCC[NH+](....
9 6I0B ic50 = 9.1 nM 9A5 C30 H36 Cl N5 O c1ccc2c(c1....
10 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
11 6R6W Ki = 18 nM JUB C35 H42 N7 O5 S c1ccc(cc1)....
12 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
13 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
14 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
15 6R6V Ki = 88 nM JU5 C38 H45 N5 O3 S CCN(CC)c1c....
16 1P0M - CHT C5 H14 N O C[N+](C)(C....
17 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
18 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
19 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
20 6QAA ic50 = 22 nM HUN C24 H38 N3 O CCCC[NH2+]....
21 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
22 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
23 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
24 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
25 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
26 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
27 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
28 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
29 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
30 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
31 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
32 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
33 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
34 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
35 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
36 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
37 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
38 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
39 2HA0 Kd = 0.037 mM CHH C8 H18 N O CC(=O)CCC[....
40 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
41 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
42 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
43 5FPP Kd = 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
44 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
45 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
46 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
47 2HA2 Kd = 0.022 mM SCK C14 H30 N2 O4 C[N+](C)(C....
48 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
49 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
50 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
51 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
52 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
53 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
54 6H14 - FW8 C35 H35 N9 O2 c1ccc2c(c1....
55 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
56 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
57 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
58 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
59 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
60 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
61 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
62 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
63 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
64 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
65 6H12 - FJK C37 H41 N9 O3 c1cc2c(c(c....
66 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
67 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
68 2VJB - CCD C8 H20 N O C[C@H](CCC....
69 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
70 2ACK - EDR C10 H16 N O CC[N+](C)(....
71 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
72 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
73 2C58 - ETM C5 H14 N S C[N+](C)(C....
74 2VJC - CHH C8 H18 N O CC(=O)CCC[....
75 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
76 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
77 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
78 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
79 1GQR - SAF C10 H15 N O C[C@@H](c1....
80 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
81 2VJD - CCD C8 H20 N O C[C@H](CCC....
82 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
83 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
84 2VJA - CCD C8 H20 N O C[C@H](CCC....
85 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
86 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
87 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
88 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
89 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
90 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
91 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
92 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
93 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
94 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
95 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
96 2C5G - ETM C5 H14 N S C[N+](C)(C....
97 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
98 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
99 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
100 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
101 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
102 6O4X - AA C13 H11 N2 c1ccc2c(c1....
103 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
104 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
105 6O66 - LND C13 H16 N5 O2 c1c[n+](cc....
106 6O50 - EBW C27 H38 N2 O C[N+](C)(C....
107 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
108 6U34 Ki = 157 uM PQV C10 H19 N3 O2 C1CCCN(CC1....
109 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
110 6O5V - LND C13 H16 N5 O2 c1c[n+](cc....
111 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
112 6CQY - VX C3 H9 O3 P CCO[P@](=O....
113 6NEA - HLO C15 H17 N5 O4 c1c[n+](cc....
114 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
115 6CQW Kd = 0.000000064 M HI6 C14 H16 N4 O3 c1cc[n+](c....
116 6O4W - E20 C24 H29 N O3 COc1cc2c(c....
117 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
118 6U37 - PQV C10 H19 N3 O2 C1CCCN(CC1....
50% Homology Family (124)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QAD ic50 = 14 nM HUZ C25 H40 N4 O CCCCN[C@@H....
2 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
3 6XTA ic50 = 2.8 nM O0Z C30 H42 N4 O CCCCN[C@@H....
4 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
5 6SAM ic50 = 0.0645 uM L3H C21 H25 N2 O2 c1ccc(cc1)....
6 6QAB ic50 = 6.2 nM HUQ C26 H42 N3 O CCCC[N+](C....
7 5NN0 Kd = 11.1 pM 92H C30 H37 N3 O CN(C)CCN(C....
8 6QAE ic50 = 3 nM HUK C26 H45 N3 CCCC[NH+](....
9 6I0B ic50 = 9.1 nM 9A5 C30 H36 Cl N5 O c1ccc2c(c1....
10 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
11 6R6W Ki = 18 nM JUB C35 H42 N7 O5 S c1ccc(cc1)....
12 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
13 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
14 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
15 6R6V Ki = 88 nM JU5 C38 H45 N5 O3 S CCN(CC)c1c....
16 1P0M - CHT C5 H14 N O C[N+](C)(C....
17 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
18 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
19 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
20 6QAA ic50 = 22 nM HUN C24 H38 N3 O CCCC[NH2+]....
21 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
22 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
23 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
24 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
25 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
26 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
27 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
28 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
29 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
30 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
31 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
32 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
33 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
34 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
35 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
36 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
37 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
38 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
39 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
40 2HA0 Kd = 0.037 mM CHH C8 H18 N O CC(=O)CCC[....
41 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
42 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
43 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
44 5FPP Kd = 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
45 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
46 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
47 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
48 2HA2 Kd = 0.022 mM SCK C14 H30 N2 O4 C[N+](C)(C....
49 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
50 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
51 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
52 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
53 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
54 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
55 6H14 - FW8 C35 H35 N9 O2 c1ccc2c(c1....
56 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
57 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
58 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
59 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
60 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
61 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
62 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
63 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
64 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
65 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
66 6H12 - FJK C37 H41 N9 O3 c1cc2c(c(c....
67 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
68 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
69 2VJB - CCD C8 H20 N O C[C@H](CCC....
70 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
71 2ACK - EDR C10 H16 N O CC[N+](C)(....
72 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
73 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
74 2C58 - ETM C5 H14 N S C[N+](C)(C....
75 2VJC - CHH C8 H18 N O CC(=O)CCC[....
76 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
77 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
78 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
79 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
80 1GQR - SAF C10 H15 N O C[C@@H](c1....
81 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
82 2VJD - CCD C8 H20 N O C[C@H](CCC....
83 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
84 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
85 2VJA - CCD C8 H20 N O C[C@H](CCC....
86 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
87 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
88 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
89 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
90 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
91 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
92 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
93 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
94 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
95 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
96 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
97 2C5G - ETM C5 H14 N S C[N+](C)(C....
98 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
99 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
100 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
101 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
102 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
103 2H7C - SIA C11 H19 N O9 CC(=O)N[C@....
104 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
105 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
106 6O4X - AA C13 H11 N2 c1ccc2c(c1....
107 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
108 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
109 6O66 - LND C13 H16 N5 O2 c1c[n+](cc....
110 6O50 - EBW C27 H38 N2 O C[N+](C)(C....
111 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
112 6U34 Ki = 157 uM PQV C10 H19 N3 O2 C1CCCN(CC1....
113 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
114 6O5V - LND C13 H16 N5 O2 c1c[n+](cc....
115 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
116 6CQY - VX C3 H9 O3 P CCO[P@](=O....
117 6NEA - HLO C15 H17 N5 O4 c1c[n+](cc....
118 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
119 6CQW Kd = 0.000000064 M HI6 C14 H16 N4 O3 c1cc[n+](c....
120 6O4W - E20 C24 H29 N O3 COc1cc2c(c....
121 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
122 6U37 - PQV C10 H19 N3 O2 C1CCCN(CC1....
123 6ARX - FLC C6 H5 O7 C(C(=O)[O-....
124 6ARY - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OBI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OBI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OBI; Similar ligands found: 16
No: Ligand Similarity coefficient
1 BRN 0.9213
2 TMU 0.8997
3 BAB 0.8883
4 EUB 0.8871
5 8VJ 0.8815
6 0VN 0.8807
7 HCC 0.8751
8 EUK 0.8748
9 BAI 0.8679
10 B4N 0.8625
11 3RM 0.8622
12 EWT 0.8617
13 INW 0.8615
14 JQN 0.8610
15 PT1 0.8604
16 INV 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EHZ; Ligand: 5NZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ehz.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EHZ; Ligand: 5NZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ehz.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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