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Receptor
PDB id Resolution Class Description Source Keywords
3ZV7 2.26 Å EC: 3.1.1.7 TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITION BY BISNORCYMSERINE TORPEDO CALIFORNICA HYDROLASE NEUROTRANSMITTER CLEAVAGE ANTI-ALZHEIMER DRUG
Ref.: KINETICS OF TORPEDO CALIFORNICA ACETYLCHOLINESTERAS INHIBITION BY BISNORCYMSERINE AND CRYSTAL STRUCTURE COMPLEX WITH ITS LEAVING GROUP. BIOCHEM.J. V. 444 269 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:1537;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
CL A:1545;
A:1546;
A:1547;
A:1548;
A:1549;
A:1550;
A:1551;
A:1552;
A:1553;
A:1554;
A:1555;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1540;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MES A:1542;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
NAG A:1544;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1539;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NHG A:1541;
Valid;
none;
submit data
190.242 C11 H14 N2 O C[C@@...
PEG A:1538;
Invalid;
none;
submit data
106.12 C4 H10 O3 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 (47)
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 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
4 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
5 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
6 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
7 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
8 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
9 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
10 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
11 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
12 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
13 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
14 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
15 2VJB - CCD C8 H20 N O C[C@H](CCC....
16 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
17 2ACK - EDR C10 H16 N O CC[N+](C)(....
18 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
19 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
20 2C58 - ETM C5 H14 N S C[N+](C)(C....
21 2VJC - CHH C8 H18 N O CC(=O)CCC[....
22 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
23 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
24 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
25 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
26 1GQR - SAF C10 H15 N O C[C@@H](c1....
27 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
28 2VJD - CCD C8 H20 N O C[C@H](CCC....
29 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
30 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
31 2VJA - CCD C8 H20 N O C[C@H](CCC....
32 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
33 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
34 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
35 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
36 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
37 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
38 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
39 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
40 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
41 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
42 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
43 2C5G - ETM C5 H14 N S C[N+](C)(C....
44 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
45 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
46 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
47 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
70% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
2 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
3 5NN0 ic50 = 0.00103 uM 92H C30 H37 N3 O CN(C)CCN(C....
4 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
5 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
6 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
7 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
8 1P0M - CHT C5 H14 N O C[N+](C)(C....
9 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
10 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
11 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
12 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
13 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
14 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
15 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
16 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
17 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
18 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
19 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
20 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
21 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
22 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
23 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
24 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
25 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
26 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
27 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
28 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
29 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
30 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
31 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
32 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
33 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
34 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
35 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
36 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
37 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
38 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
39 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
40 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
41 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
42 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
43 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
44 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
45 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
46 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
47 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
48 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
49 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
50 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
51 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
52 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
53 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
54 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
55 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
56 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
57 2VJB - CCD C8 H20 N O C[C@H](CCC....
58 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
59 2ACK - EDR C10 H16 N O CC[N+](C)(....
60 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
61 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
62 2C58 - ETM C5 H14 N S C[N+](C)(C....
63 2VJC - CHH C8 H18 N O CC(=O)CCC[....
64 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
65 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
66 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
67 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
68 1GQR - SAF C10 H15 N O C[C@@H](c1....
69 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
70 2VJD - CCD C8 H20 N O C[C@H](CCC....
71 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
72 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
73 2VJA - CCD C8 H20 N O C[C@H](CCC....
74 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
75 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
76 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
77 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
78 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
79 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
80 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
81 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
82 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
83 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
84 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
85 2C5G - ETM C5 H14 N S C[N+](C)(C....
86 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
87 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
88 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
89 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
90 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
91 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
92 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
93 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
94 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
95 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
96 6CQY - VX C3 H9 O3 P CCO[P@](=O....
97 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
98 6CQW Kd = 0.00000145 M HI6 C14 H16 N4 O3 c1cc[n+](c....
99 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
50% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B0O Ki = 7.3 uM 15F C15 H14 Cl3 N2 O [H]/N=C(/C....
2 4B0P Ki = 44 uM MF5 C14 H10 F5 N2 O C[n+]1cccc....
3 5NN0 ic50 = 0.00103 uM 92H C30 H37 N3 O CN(C)CCN(C....
4 6EQQ - H19 C18 H21 Cl N3 c1cc2c(cc1....
5 6EQP Kd = 1.1 uM BUW C19 H24 N2 S CCN(CC)[C@....
6 5DYW ic50 = 4.9 nM 5HF C26 H32 N2 O3 S COCCN(C[C@....
7 1P0P - BCH C9 H20 N O S CCCC(=O)SC....
8 1P0M - CHT C5 H14 N O C[N+](C)(C....
9 6EP4 Ki = 4.5 uM DME C16 H38 N2 C[N+](C)(C....
10 4AQD - GLY C2 H5 N O2 C(C(=O)O)N
11 4BDS Ki = 25 nM THA C13 H14 N2 c1ccc2c(c1....
12 5EHQ Ki = 33 pM 5O2 C41 H43 N8 c1ccc(cc1)....
13 1Q84 Ki = 8900 fM TZ4 C42 H45 N8 c1ccc(cc1)....
14 4ARB Kd = 1.3 uM C57 C17 H26 N4 O4 CCN1CCC[C@....
15 4ARA Kd = 0.9 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
16 4B80 ic50 = 40 uM A36 C13 H21 F N2 O2 S CCN(CC)CCN....
17 1N5R Ki = 2.2 uM PRM C27 H34 N4 CC[N+](C)(....
18 5EHZ Ki = 2.3 pM 5NZ C41 H43 N8 c1ccc(cc1)....
19 2HA6 - SCK C14 H30 N2 O4 C[N+](C)(C....
20 2JF0 - HBP C19 H26 N4 O2 c1cc[n+](c....
21 4B82 ic50 = 41 uM B3Z C12 H19 F N2 O2 S CCN(CC)CCN....
22 2GYU - HI6 C14 H16 N4 O3 c1cc[n+](c....
23 4B7Z ic50 = 49 uM Q4Q C14 H24 N2 O2 S CCN(CC)CCN....
24 2WHQ - HI6 C14 H16 N4 O3 c1cc[n+](c....
25 1J07 Ki = 0.021 uM DCU C32 H44 N4 C[N+](C)(C....
26 1N5M - GMN C30 H60 N3 O3 CC[N+](CC)....
27 3ZLV - HI6 C14 H16 N4 O3 c1cc[n+](c....
28 5FOQ - GC8 C20 H22 Cl2 N2 O2 c1cc(ccc1C....
29 2GYW - OBI C14 H16 N4 O3 c1c[n+](cc....
30 5FUM - SOF C25 H33 N3 O2 CCN1CCN(CC....
31 2HA0 Ki = 0.023 mM CHH C8 H18 N O CC(=O)CCC[....
32 5EIE Ki = 23000 pM TZ2 C15 H17 N5 c1ccc2c(c1....
33 4BTL ic50 = 2.5 uM 5GZ C18 H22 Cl N3 O5 S CCN(CC)CCN....
34 4B85 ic50 = 88 uM B3W C12 H19 Cl N2 O2 S CCN(CC)CCN....
35 5FPP Kd = 63 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
36 2HA5 - AT3 C7 H16 N O S CC(=O)SCC[....
37 2GYV - HBP C19 H26 N4 O2 c1cc[n+](c....
38 5OV9 ic50 = 2.2 uM CVI C25 H30 N3 CN(C)c1ccc....
39 2HA2 Ki = 0.021 mM SCK C14 H30 N2 O4 C[N+](C)(C....
40 4B83 - B3V C13 H22 N2 O3 S CCN(CC)CCN....
41 4A23 ic50 = 1.3 uM C56 C17 H26 N4 O4 CCN1CCC[C@....
42 2HA3 Kd = 0.93 mM CHT C5 H14 N O C[N+](C)(C....
43 2WU4 - HBP C19 H26 N4 O2 c1cc[n+](c....
44 1ODC - A8B C30 H36 N4 c1ccc2c(c1....
45 1UT6 - A8N C21 H33 N3 c1ccc2c(c1....
46 1EVE ic50 = 5.7 nM E20 C24 H29 N O3 COc1cc2c(c....
47 1H23 Ki = 4.5 nM E12 C30 H46 N4 O2 C1C[C@@H](....
48 1QTI - GNT C17 H21 N O3 C[N@@]1CC[....
49 2C4H - AT3 C7 H16 N O S CC(=O)SCC[....
50 2CEK - N8T C34 H41 N3 S c1ccc2c(c1....
51 2CMF - F11 C31 H36 N4 c1ccc2c(c1....
52 6EZG - C6K C24 H27 Cl N2 O2 COc1c2cc[n....
53 2V97 Ki ~ 20 nM CFQ C13 H19 As F3 N O3 C[As+](C)(....
54 1VOT Ki = 250 nM HUP C15 H18 N2 O C/C=C/1[C@....
55 1GPK Ki = 4.3 uM HUP C15 H18 N2 O C/C=C/1[C@....
56 2WG1 - FP1 C7 H10 N2 O CN1C=CC=C/....
57 4TVK - TJH C25 H22 Cl N3 O3 c1cc2c(c(c....
58 2VJB - CCD C8 H20 N O C[C@H](CCC....
59 3I6Z - G6X C29 H34 N2 O6 S COc1ccc2c3....
60 2ACK - EDR C10 H16 N O CC[N+](C)(....
61 2XI4 - AFT C17 H12 O6 COc1cc2c(c....
62 5E4T Ki = 40 nM MBT C16 H18 N3 S CN(C)c1ccc....
63 2C58 - ETM C5 H14 N S C[N+](C)(C....
64 2VJC - CHH C8 H18 N O CC(=O)CCC[....
65 6G1W - E0Z C27 H25 Cl N6 O3 COc1cc(ccc....
66 5NAP Ki = 11.12 nM DZ7 C24 H27 N O3 COc1cc2c(c....
67 1H22 Ki = 0.8 nM E10 C28 H42 N4 O2 C1C[C@@H](....
68 5BWC Ki = 0.061 uM HBP C19 H26 N4 O2 c1cc[n+](c....
69 1GQR - SAF C10 H15 N O C[C@@H](c1....
70 1DX6 ic50 = 652 nM GNT C17 H21 N O3 C[N@@]1CC[....
71 2VJD - CCD C8 H20 N O C[C@H](CCC....
72 2V96 Ki = 29 uM CFQ C13 H19 As F3 N O3 C[As+](C)(....
73 5NAU Ki = 29.86 nM DZ0 C23 H25 N O2 COc1ccc2c(....
74 2VJA - CCD C8 H20 N O C[C@H](CCC....
75 1GPN Ki = 0.334 uM HUB C16 H20 N2 O CC1=C[C@H]....
76 6G1U - E1K C14 H16 Cl N2 C[n+]1c2cc....
77 1JJB - PE7 C14 H30 O7 S C(COCCOCCO....
78 6FQN - E2W C23 H27 Cl N4 O2 c1cc2c(cc1....
79 1E66 Ki = 0.13 nM HUX C18 H19 Cl N2 CCC1=C[C@@....
80 1ZGC ic50 = 38.8 nM A2E C32 H44 N4 O c1ccc2c(c1....
81 3I6M - G3X C24 H34 N2 O3 COc1ccc2c3....
82 6FLD - NAG C8 H15 N O6 CC(=O)N[C@....
83 6G1V - E1N C19 H22 Cl N2 CCC1=C[C@@....
84 1ZGB ic50 = 8.8 nM A1E C32 H44 N4 O c1ccc2c(c1....
85 1W4L ic50 = 4 nM GL8 C32 H37 N2 O5 COc1ccc2c3....
86 2C5G - ETM C5 H14 N S C[N+](C)(C....
87 3ZV7 - NHG C11 H14 N2 O C[C@@]12CC....
88 2CKM Kd = 77 fM AA7 C33 H40 N4 c1ccc2c(c1....
89 1W76 ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
90 1W6R ic50 = 702 nM GNT C17 H21 N O3 C[N@@]1CC[....
91 1MX1 - THA C13 H14 N2 c1ccc2c(c1....
92 2H7C - SIA C11 H19 N O9 CC(=O)N[C@....
93 1K4Y - 4PN C10 H20 N2 C1CCN(CC1)....
94 4EY5 - HUP C15 H18 N2 O C/C=C/1[C@....
95 4EY7 - E20 C24 H29 N O3 COc1cc2c(c....
96 4M0E Ki = 0.7 uM 1YL C18 H14 O3 Cc1cccc2c1....
97 5HF9 - HI6 C14 H16 N4 O3 c1cc[n+](c....
98 5HFA - FP1 C7 H10 N2 O CN1C=CC=C/....
99 4EY6 - GNT C17 H21 N O3 C[N@@]1CC[....
100 6CQY - VX C3 H9 O3 P CCO[P@](=O....
101 4M0F Ki = 1.7 nM 1YK C29 H34 O9 C[C@@]12CC....
102 6CQW Kd = 0.00000145 M HI6 C14 H16 N4 O3 c1cc[n+](c....
103 6CQU - HI6 C14 H16 N4 O3 c1cc[n+](c....
104 6ARX - FLC C6 H5 O7 C(C(=O)[O-....
105 6ARY - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NHG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NHG 1 1
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: 57
This union binding pocket(no: 1) in the query (biounit: 2ckm.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1DNP MHF 1.4862
3 4A59 AMP 1.65746
4 1AUA BOG 1.68919
5 4X1B MLI 1.84162
6 1LCF OXL 2.02578
7 3CV2 COA 2.06767
8 3QF7 ANP 2.19178
9 2HFK E4H 2.50784
10 3BXO UPP 2.51046
11 4CNK MEU 2.55754
12 1J0I GLC GLC GLC 2.57827
13 1C3X 8IG 2.63158
14 6EGU 43Y 2.82486
15 4CW5 FMN 2.86344
16 4B7S QLE 2.98165
17 1RYO OXL 3.0581
18 5OCG 9R5 3.1746
19 6FA4 D1W 3.46821
20 5H4S RAM 3.52113
21 4G6I RS3 3.80952
22 4QT2 RAP 3.81679
23 5ZJ5 NAI 4.32099
24 3I6B KDO 4.44444
25 3VPH FBP 4.51613
26 2JGV ADP 4.54545
27 1OGX EQU 4.58015
28 4OB6 S2T 4.69208
29 6BMN PAP 4.74576
30 1DRJ RIP 4.79705
31 3WBZ ATP 5.53506
32 3WVR AMP 5.59284
33 1UKG MMA 5.95238
34 1KZL CRM 6.25
35 2ZX2 RAM 6.66667
36 4QEK GLC 6.97674
37 5J75 6GQ 7.19697
38 4CIB 7UZ 7.25275
39 3OQJ 3CX 7.393
40 1ZEI CRS 7.54717
41 2YAJ 4HP 7.73481
42 3HYW DCQ 9.30233
43 5W75 SUC 9.43878
44 2REG CHT 9.73154
45 4XJ7 ADE 9.73783
46 1WHT BZS 9.80392
47 4B3J COA 11.0497
48 4WKI 3PW 11.0638
49 1F76 ORO 11.6071
50 5EYY MDM 12.2449
51 2ZSH GA3 12.2507
52 3EBL GA4 12.6027
53 3HRD NIO 15
54 5HC0 NPO 15.0685
55 4R38 RBF 17.1429
56 5AOA PPI 18.5315
57 1LLF F23 39.1386
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 46 residues
No: Leader PDB Ligand Sequence Similarity
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