Receptor
PDB id Resolution Class Description Source Keywords
1GQR 2.2 Å EC: 3.1.1.7 ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH RIVASTIGM TORPEDO CALIFORNICA HYDROLASE NEUROTRANSMITTER CLEAVAGE
Ref.: KINETIC AND STRUCTURAL STUDIES ON THE INTERACTION O CHOLINESTERASES WITH THE ANTI-ALZHEIMER DRUG RIVAST BIOCHEMISTRY V. 41 3555 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EMM A:1999;
 Invalid;
 none;
 submit data
101.104 C4 H7 N O2 CN(C=...
NAG A:1996;
A:1997;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SAF A:1998;
 Valid;
 none;
 submit data
165.232 C10 H15 N O C[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: SAF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SAF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SAF; Similar ligands found: 575
No: Ligand Similarity coefficient
1 A29 0.9784
2 SMN 0.9679
3 QUS 0.9635
4 J9T 0.9567
5 069 0.9548
6 9RW 0.9508
7 7MU 0.9505
8 R2P 0.9497
9 GRO 0.9493
10 45L 0.9481
11 8OZ 0.9461
12 NCT 0.9438
13 SQV 0.9437
14 FK8 0.9434
15 PHE 0.9431
16 173 0.9430
17 ISZ 0.9427
18 3HP 0.9426
19 XCZ 0.9421
20 LNR 0.9413
21 263 0.9384
22 1DJ 0.9369
23 BHO 0.9366
24 HHH 0.9363
25 OMD 0.9361
26 DHY 0.9359
27 I1E 0.9355
28 DE3 0.9351
29 51R 0.9334
30 92K 0.9325
31 EDR 0.9325
32 AKG 0.9319
33 HIS 0.9319
34 23J 0.9314
35 GVG 0.9309
36 MNN 0.9307
37 CXP 0.9294
38 HQJ 0.9289
39 6TZ 0.9288
40 X0V 0.9278
41 TZM 0.9272
42 NIZ 0.9268
43 3C4 0.9268
44 PAC 0.9267
45 53C 0.9265
46 KTA 0.9263
47 KJM 0.9261
48 GLN 0.9257
49 XDK 0.9255
50 HCI 0.9255
51 FBW 0.9253
52 MXN 0.9251
53 CFI 0.9251
54 JF6 0.9246
55 APG 0.9244
56 QY9 0.9242
57 1WC 0.9240
58 L5V 0.9235
59 BNL 0.9229
60 L99 0.9227
61 MNP 0.9224
62 J9N 0.9224
63 VXX 0.9222
64 FEH 0.9222
65 DPN 0.9222
66 PBA 0.9219
67 3HB 0.9217
68 SHA 0.9215
69 GLU 0.9215
70 46P 0.9212
71 DHB 0.9207
72 EKZ 0.9205
73 FBM 0.9203
74 4FH 0.9198
75 1A7 0.9197
76 MUC 0.9194
77 HF2 0.9193
78 PO6 0.9193
79 RJY 0.9189
80 ASC 0.9188
81 Q03 0.9187
82 PZI 0.9187
83 AX3 0.9186
84 4CS 0.9185
85 3AL 0.9184
86 HQ9 0.9182
87 4SX 0.9182
88 HPS 0.9182
89 RMN 0.9181
90 DAL DAL 0.9180
91 JRB 0.9179
92 2AL 0.9178
93 9KH 0.9177
94 QMP 0.9177
95 GZ2 0.9176
96 A3M 0.9175
97 ICB 0.9175
98 SRO 0.9174
99 A09 0.9171
100 9RH 0.9170
101 E35 0.9170
102 R20 0.9169
103 IAC 0.9168
104 IFP 0.9166
105 LDP 0.9160
106 S2P 0.9160
107 KBB 0.9160
108 ONR 0.9154
109 DI6 0.9151
110 ORO 0.9149
111 61M 0.9147
112 FA1 0.9145
113 CK2 0.9144
114 LSQ 0.9141
115 GJZ 0.9139
116 HFA 0.9136
117 H4E 0.9134
118 Q02 0.9133
119 CS2 0.9131
120 TSR 0.9130
121 0F9 0.9129
122 DOR 0.9129
123 JFJ 0.9127
124 PPY 0.9126
125 TT4 0.9125
126 K5W 0.9123
127 42J 0.9122
128 NVU 0.9121
129 AS3 0.9120
130 52C 0.9116
131 SYM 0.9112
132 DA4 0.9111
133 4HP 0.9110
134 M6H 0.9109
135 F9P 0.9105
136 SHI 0.9104
137 9BF 0.9100
138 4PN 0.9100
139 268 0.9097
140 KDG 0.9097
141 FBU 0.9096
142 8U3 0.9095
143 7OD 0.9093
144 SYC 0.9093
145 NYL 0.9092
146 ZZ2 0.9092
147 6HO 0.9091
148 MQB 0.9091
149 B40 0.9087
150 YTX 0.9084
151 MPV 0.9083
152 GZQ 0.9081
153 3OC 0.9079
154 DHK 0.9079
155 FA3 0.9078
156 HPP 0.9078
157 HDH 0.9075
158 3QM 0.9074
159 N2Z 0.9074
160 7Q1 0.9073
161 2F6 0.9072
162 EN1 0.9071
163 8ZE 0.9070
164 RNS 0.9070
165 YPN 0.9069
166 B85 0.9069
167 HY1 0.9064
168 D1X 0.9064
169 N3W 0.9061
170 HNL 0.9059
171 GGL 0.9057
172 K7M 0.9056
173 LPK 0.9055
174 5DS 0.9054
175 TAG 0.9051
176 P84 0.9050
177 264 0.9049
178 K6H 0.9049
179 3LR 0.9047
180 2LY 0.9045
181 1BN 0.9043
182 I2E 0.9043
183 DHC 0.9042
184 TSS 0.9041
185 BPY 0.9040
186 2C2 0.9039
187 M3H 0.9039
188 UN1 0.9037
189 OGA 0.9036
190 AEG 0.9036
191 M5E 0.9035
192 PIM 0.9034
193 DGL 0.9033
194 I4B 0.9032
195 PMF 0.9032
196 N4B 0.9032
197 1F1 0.9031
198 P58 0.9030
199 3PG 0.9027
200 M74 0.9026
201 J9Q 0.9025
202 56D 0.9023
203 FUD 0.9021
204 DIR 0.9019
205 SOR 0.9018
206 XQI 0.9017
207 I38 0.9016
208 B09 0.9012
209 CK1 0.9009
210 CFA 0.9009
211 5NI 0.9009
212 7VP 0.9009
213 2HG 0.9006
214 HJH 0.9006
215 RAT 0.9005
216 J0Z 0.9004
217 BP3 0.9004
218 PSJ 0.9004
219 R9S 0.9003
220 XIY 0.9002
221 AHC 0.9001
222 IOP 0.9001
223 ZGL 0.8998
224 XDE 0.8998
225 PTU 0.8994
226 MEQ 0.8993
227 7N0 0.8992
228 2D8 0.8991
229 PJL 0.8991
230 L22 0.8991
231 AEH 0.8990
232 EV0 0.8990
233 OTR 0.8990
234 717 0.8988
235 XBT 0.8988
236 GLR 0.8988
237 EOL 0.8987
238 2O6 0.8987
239 BHU 0.8985
240 R9G 0.8985
241 2DL 0.8983
242 3BU 0.8983
243 BNF 0.8982
244 9UL 0.8982
245 IOS 0.8981
246 2IT 0.8980
247 271 0.8980
248 TYE 0.8978
249 FHC 0.8978
250 GTQ 0.8976
251 DBH 0.8974
252 3HA 0.8973
253 K34 0.8973
254 A9P 0.8971
255 TYL 0.8971
256 1XA 0.8970
257 54G 0.8969
258 8WT 0.8969
259 M1Z 0.8967
260 QH3 0.8967
261 57O 0.8967
262 PPT 0.8964
263 ALE 0.8964
264 O45 0.8961
265 B3U 0.8961
266 33S 0.8959
267 3CR 0.8958
268 L13 0.8955
269 34D 0.8955
270 5JT 0.8953
271 PEA 0.8952
272 14W 0.8950
273 ICO 0.8950
274 6FZ 0.8949
275 5RG 0.8949
276 LYL 0.8948
277 ODO 0.8947
278 DQA 0.8947
279 NFM 0.8946
280 FTV 0.8944
281 MSR 0.8944
282 DGN 0.8944
283 TZL 0.8942
284 PRA 0.8939
285 HA5 0.8937
286 2LP 0.8936
287 BL0 0.8933
288 92P 0.8929
289 HL5 0.8929
290 C2Y 0.8928
291 BNS 0.8927
292 M45 0.8924
293 CH9 0.8924
294 BEZ 0.8923
295 D3G 0.8920
296 5GU 0.8920
297 791 0.8919
298 7MX 0.8919
299 QIC 0.8918
300 1Z6 0.8915
301 NPA 0.8915
302 F31 0.8915
303 7QS 0.8914
304 6J9 0.8913
305 PIY 0.8913
306 PEL 0.8910
307 DHI 0.8910
308 AOS 0.8908
309 TPA 0.8908
310 HSO 0.8908
311 4ME 0.8907
312 DEW 0.8904
313 97T 0.8903
314 SOL 0.8901
315 URS 0.8900
316 9TZ 0.8899
317 7BC 0.8899
318 KTJ 0.8899
319 EGR 0.8899
320 DAH 0.8898
321 0QW 0.8898
322 C9E 0.8897
323 BCU 0.8897
324 HNK 0.8896
325 YOF 0.8895
326 3YP 0.8893
327 2SX 0.8892
328 PH3 0.8892
329 1L5 0.8891
330 PKU 0.8891
331 HGA 0.8890
332 6HX 0.8890
333 0LH 0.8889
334 MS9 0.8888
335 MES 0.8887
336 YZM 0.8884
337 DHS 0.8884
338 6DP 0.8884
339 ABF 0.8882
340 3M0 0.8882
341 HL4 0.8882
342 HIC 0.8882
343 3TC 0.8882
344 LY0 0.8881
345 ZON 0.8881
346 AOT 0.8880
347 GLO 0.8880
348 F4E 0.8879
349 152 0.8879
350 5M0 0.8879
351 B2J 0.8877
352 XEN 0.8877
353 XIZ 0.8876
354 B41 0.8876
355 3HG 0.8875
356 DXG 0.8874
357 OOG 0.8874
358 CEE 0.8871
359 SDD 0.8870
360 CXF 0.8870
361 S8V 0.8869
362 ONL 0.8867
363 FF3 0.8866
364 SKM 0.8865
365 AMQ 0.8863
366 FOC 0.8861
367 HNH 0.8861
368 MAJ 0.8861
369 54F 0.8859
370 BAM 0.8858
371 ZXD 0.8857
372 MP5 0.8856
373 0A9 0.8855
374 PBC 0.8855
375 BZE 0.8854
376 B4O 0.8854
377 RUY 0.8850
378 M3E 0.8850
379 3QO 0.8849
380 PDC 0.8848
381 NPO 0.8848
382 Z5P 0.8847
383 XX3 0.8845
384 TIH 0.8844
385 AL0 0.8844
386 F69 0.8843
387 CPZ 0.8842
388 SR1 0.8841
389 MTL 0.8841
390 GWM 0.8840
391 2FT 0.8839
392 PJW 0.8839
393 3F0 0.8838
394 4FA 0.8837
395 SME 0.8837
396 HX4 0.8836
397 LYS 0.8836
398 P7Y 0.8832
399 X6P 0.8831
400 LL2 0.8830
401 1QP 0.8830
402 SV4 0.8829
403 DTR 0.8828
404 6OT 0.8826
405 54D 0.8825
406 J4K 0.8825
407 2UB 0.8825
408 2FY 0.8824
409 S24 0.8824
410 261 0.8824
411 258 0.8823
412 DYT 0.8823
413 QBS 0.8822
414 DLT 0.8821
415 1P3 0.8819
416 NFA 0.8818
417 MJ2 0.8818
418 TRP 0.8816
419 78U 0.8814
420 P80 0.8813
421 8XL 0.8813
422 SJ5 0.8812
423 MR1 0.8812
424 4VY 0.8812
425 F06 0.8812
426 W29 0.8811
427 LEU 0.8810
428 MMS 0.8809
429 DZA 0.8807
430 AC6 0.8807
431 FIX 0.8804
432 256 0.8802
433 H7Y 0.8802
434 XYH 0.8801
435 PRY 0.8798
436 GCO 0.8797
437 QDK 0.8797
438 E1P 0.8796
439 X48 0.8796
440 FBJ 0.8794
441 IYR 0.8793
442 KMH 0.8791
443 PBN 0.8788
444 4LW 0.8786
445 4A5 0.8785
446 OSE 0.8785
447 JDN 0.8779
448 GTK 0.8774
449 3VW 0.8771
450 JZA 0.8771
451 2UZ 0.8771
452 FWD 0.8769
453 MAH 0.8767
454 YRL 0.8767
455 RNT 0.8767
456 36M 0.8766
457 TYR 0.8766
458 BP6 0.8765
459 0JD 0.8762
460 4LV 0.8760
461 B2Y 0.8760
462 EYV 0.8759
463 LMR 0.8759
464 QBM 0.8756
465 GUA 0.8754
466 T2D 0.8753
467 ASP 0.8751
468 M72 0.8751
469 S2G 0.8750
470 BRH 0.8749
471 DC5 0.8747
472 DEE 0.8745
473 BHH 0.8744
474 M58 0.8743
475 NLA 0.8741
476 15N 0.8741
477 9J3 0.8737
478 ENO 0.8737
479 49O 0.8734
480 MPK 0.8732
481 C2A 0.8731
482 4WK 0.8729
483 NAG 0.8727
484 AEF 0.8723
485 GBN 0.8722
486 SOV 0.8722
487 E7Z 0.8721
488 2HC 0.8716
489 I59 0.8716
490 5XB 0.8716
491 EYJ 0.8715
492 DTY 0.8713
493 E0O 0.8711
494 50C 0.8710
495 APS 0.8708
496 SBK 0.8706
497 AMR 0.8705
498 ZBT 0.8704
499 AVA 0.8703
500 36Y 0.8701
501 0BP 0.8699
502 4OG 0.8696
503 MCO 0.8690
504 JZ7 0.8690
505 HG3 0.8688
506 LT1 0.8686
507 92G 0.8683
508 XYL 0.8683
509 CLU 0.8681
510 F52 0.8681
511 SNU 0.8680
512 HMS 0.8679
513 SN4 0.8671
514 CWD 0.8669
515 I3E 0.8669
516 YIE 0.8669
517 ITW 0.8668
518 C0H 0.8665
519 ORN 0.8663
520 TPO 0.8663
521 2BX 0.8662
522 40E 0.8660
523 C5A 0.8659
524 M2K 0.8657
525 HPV 0.8657
526 MXD 0.8655
527 8G0 0.8655
528 NMM 0.8650
529 BCK 0.8648
530 NIY 0.8647
531 ALA ALA 0.8647
532 0NX 0.8647
533 4XF 0.8644
534 BWD 0.8642
535 5WZ 0.8639
536 1H1 0.8638
537 A9O 0.8636
538 8GL 0.8635
539 N9J 0.8633
540 BP7 0.8629
541 9W5 0.8628
542 SQ4 0.8625
543 M3Q 0.8622
544 293 0.8621
545 C1M 0.8621
546 B2T 0.8620
547 RBJ 0.8620
548 HSX 0.8619
549 0A1 0.8618
550 OW7 0.8615
551 FE DB1 0.8613
552 3MV 0.8613
553 CTV 0.8608
554 ICT 0.8607
555 ILO 0.8606
556 3MF 0.8605
557 EQW 0.8605
558 5VL 0.8599
559 5HY 0.8596
560 SLY 0.8595
561 GF4 0.8588
562 NGT 0.8588
563 BY5 0.8583
564 BB4 0.8569
565 WOE 0.8568
566 4BF 0.8563
567 S8D 0.8563
568 795 0.8562
569 AFS 0.8560
570 ROR 0.8548
571 S3C 0.8548
572 RB5 0.8536
573 Q06 0.8525
574 CTE 0.8518
575 SQ7 0.8517
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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