Receptor
PDB id Resolution Class Description Source Keywords
1P0M 2.38 Å EC: 3.1.1.8 CRYSTAL STRUCTURE OF HUMAN BUTYRYL CHOLINESTERASE IN COMPLEX CHOLINE MOLECULE HOMO SAPIENS SERINE HYDROLASE CHOLINE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN BUTYRYLCHOLINESTERASE AN COMPLEXES WITH SUBSTRATE AND PRODUCTS. J.BIOL.CHEM. V. 278 41141 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:607;
Valid;
none;
submit data
104.171 C5 H14 N O C[N+]...
CL A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:606;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
NAG A:536;
A:537;
A:538;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC B:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
n/a n/a
SO4 A:601;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NN0 2.1 Å EC: 3.1.1.8 CRYSTAL STRUCTURE OF HUBCHE WITH N-((1-(2,3-DIHYDRO-1H-INDEN PIPERIDIN-3-YL)METHYL)-N-(2-(DIMETHYLAMINO)ETHYL)-2-NAPHTHA HOMO SAPIENS BUTYRYLCHOLINESTERASE AD ALZHEIMER DISEASE INHIBITOR HYDROL
Ref.: THE MAGIC OF CRYSTAL STRUCTURE-BASED INHIBITOR OPTI DEVELOPMENT OF A BUTYRYLCHOLINESTERASE INHIBITOR WI PICOMOLAR AFFINITY AND IN VIVO ACTIVITY. J. MED. CHEM. V. 61 119 2018
Members (20)
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+]....
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: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: CHT; Similar ligands found: 423
No: Ligand Similarity coefficient
1 TAU 1.0000
2 BML 1.0000
3 BTL 1.0000
4 P7I 1.0000
5 COM 1.0000
6 POA 1.0000
7 2HE 1.0000
8 XPO 1.0000
9 8X3 1.0000
10 FJO 1.0000
11 9SB 0.9996
12 EFS 0.9982
13 VX 0.9976
14 MLI 0.9786
15 A20 0.9742
16 ETF 0.9732
17 HV2 0.9692
18 PGA 0.9689
19 OPE 0.9685
20 CNH 0.9668
21 PPF 0.9662
22 CP 0.9656
23 HSW 0.9651
24 MMQ 0.9649
25 TAY 0.9645
26 TB6 0.9634
27 MPD 0.9623
28 TB0 0.9609
29 MLA 0.9604
30 PAE 0.9597
31 7VD 0.9595
32 VSO 0.9593
33 3HR 0.9593
34 BAE 0.9586
35 FCN 0.9575
36 TAN 0.9562
37 1SP 0.9562
38 1AC 0.9560
39 SAT 0.9553
40 ODV 0.9536
41 S0H 0.9534
42 PCT 0.9531
43 FW5 0.9499
44 IVA 0.9499
45 BU4 0.9499
46 DMG 0.9498
47 PRI 0.9466
48 BUB 0.9460
49 SER 0.9459
50 MLM 0.9453
51 SAR 0.9449
52 BAL 0.9441
53 AOA 0.9435
54 HLT 0.9434
55 ABU 0.9427
56 3HL 0.9424
57 192 0.9421
58 KIV 0.9420
59 MTG 0.9410
60 BMD 0.9403
61 THR 0.9401
62 9X7 0.9394
63 SMB 0.9390
64 SGL 0.9384
65 DSN 0.9376
66 AAE 0.9375
67 8FH 0.9369
68 SSN 0.9366
69 HUI 0.9360
70 MAE 0.9358
71 3OH 0.9355
72 DBB 0.9337
73 HIU 0.9335
74 BUA 0.9329
75 EGD 0.9327
76 PRO 0.9325
77 BUQ 0.9324
78 NVI 0.9320
79 2RA 0.9317
80 DGY 0.9317
81 03W 0.9317
82 DTL 0.9311
83 C5J 0.9303
84 39J 0.9296
85 C2N 0.9293
86 MZ0 0.9291
87 OXL 0.9290
88 IHG 0.9288
89 ITU 0.9286
90 TFB 0.9284
91 VAL 0.9281
92 9YL 0.9280
93 KG7 0.9279
94 NCM 0.9271
95 CYS 0.9264
96 ALO 0.9261
97 MEU 0.9258
98 AKB 0.9258
99 2KT 0.9249
100 DXX 0.9249
101 NVA 0.9248
102 IQ0 0.9246
103 DE2 0.9239
104 TFS 0.9234
105 3PY 0.9234
106 P2D 0.9233
107 GOL 0.9232
108 GXV 0.9232
109 DSS 0.9230
110 3GR 0.9229
111 HGY 0.9229
112 LER 0.9228
113 OXD 0.9224
114 DAL 0.9224
115 1Y8 0.9222
116 2OP 0.9222
117 MRY 0.9221
118 2PC 0.9219
119 OXM 0.9218
120 3BB 0.9216
121 HSE 0.9208
122 LAC 0.9208
123 BXO 0.9207
124 ALQ 0.9207
125 PUT 0.9206
126 ALA 0.9203
127 PRS 0.9201
128 273 0.9200
129 A3B 0.9200
130 LEA 0.9196
131 DPR 0.9192
132 ICN 0.9192
133 BVG 0.9192
134 DZZ 0.9180
135 XAP 0.9170
136 ASP 0.9170
137 GG6 0.9168
138 R2B 0.9165
139 LLQ 0.9162
140 PYR 0.9157
141 DCY 0.9152
142 1DQ 0.9150
143 FMS 0.9149
144 DAB 0.9143
145 FLA 0.9142
146 2EZ 0.9138
147 2MH 0.9129
148 4JU 0.9129
149 1AB 0.9128
150 BVC 0.9123
151 SIN 0.9113
152 HDA 0.9112
153 HBS 0.9110
154 DTT 0.9109
155 23W 0.9106
156 IPU 0.9101
157 HBR 0.9098
158 NAK 0.9096
159 AC5 0.9096
160 GBL 0.9096
161 JZ6 0.9092
162 LDU 0.9090
163 CYH 0.9089
164 CXL 0.9089
165 4MZ 0.9085
166 HVQ 0.9084
167 GLV 0.9082
168 X1S 0.9079
169 HYN 0.9078
170 D2P 0.9078
171 A2Q 0.9078
172 1CB 0.9077
173 GLY 0.9074
174 6SP 0.9074
175 HYP 0.9074
176 PPV 0.9071
177 HAI 0.9071
178 AKR 0.9071
179 RP7 0.9069
180 BYZ 0.9067
181 ETX 0.9065
182 HCS 0.9064
183 5KX 0.9061
184 XIX 0.9057
185 PPI 0.9056
186 CEJ 0.9052
187 1SH 0.9052
188 UYA 0.9052
189 2MZ 0.9051
190 ASN 0.9050
191 POP 0.9048
192 ABA 0.9044
193 HVB 0.9043
194 MZY 0.9042
195 7EX 0.9039
196 ES3 0.9033
197 3SY 0.9032
198 HPY 0.9031
199 SLP 0.9030
200 CIZ 0.9029
201 PE9 0.9028
202 1DU 0.9028
203 1MZ 0.9027
204 PAH 0.9027
205 TZZ 0.9027
206 1BP 0.9024
207 A8C 0.9024
208 DTU 0.9024
209 5MP 0.9022
210 2A1 0.9020
211 GOA 0.9020
212 PYM 0.9017
213 2HA 0.9014
214 4HA 0.9011
215 J3K 0.9010
216 ISU 0.9010
217 F3V 0.9008
218 BUO 0.9007
219 CMS 0.9005
220 PYZ 0.9004
221 BAQ 0.9002
222 25T 0.9001
223 FAH 0.9000
224 HOW 0.9000
225 E60 0.9000
226 NIE 0.8999
227 2AI 0.8998
228 R3W 0.8995
229 NIS 0.8993
230 MR3 0.8988
231 OHG 0.8987
232 24T 0.8986
233 OAA 0.8986
234 3PP 0.8981
235 3TR 0.8977
236 IPH 0.8970
237 4AX 0.8966
238 YHO 0.8960
239 R1X 0.8959
240 HX2 0.8957
241 IMR 0.8957
242 THE 0.8957
243 HAE 0.8957
244 JYD 0.8953
245 2PN 0.8953
246 UY7 0.8952
247 JBN 0.8949
248 2IM 0.8947
249 V1L 0.8946
250 3MT 0.8946
251 1DH 0.8946
252 HZP 0.8946
253 3Q7 0.8945
254 NMU 0.8944
255 40O 0.8944
256 3ZS 0.8944
257 285 0.8943
258 2RH 0.8941
259 ILE 0.8938
260 FUM 0.8936
261 APY 0.8936
262 FOA 0.8935
263 MB3 0.8935
264 H3M 0.8935
265 93B 0.8935
266 MGX 0.8935
267 23B 0.8934
268 HSM 0.8931
269 T2C 0.8931
270 DCL 0.8928
271 PIS 0.8928
272 PXO 0.8926
273 AHR 0.8926
274 NMG 0.8926
275 LMR 0.8926
276 MMU 0.8923
277 ATQ 0.8923
278 KPL 0.8919
279 F50 0.8918
280 AMT 0.8917
281 PYC 0.8917
282 4MV 0.8916
283 NHY 0.8915
284 WTZ 0.8911
285 L60 0.8911
286 9PO 0.8910
287 ATO 0.8906
288 PBE 0.8906
289 PAF 0.8905
290 FPI 0.8901
291 AMC 0.8898
292 PCA 0.8897
293 AML 0.8896
294 MLT 0.8894
295 GXE 0.8885
296 3SS 0.8885
297 RSF 0.8884
298 TZC 0.8881
299 AGU 0.8881
300 1GP 0.8880
301 PYF 0.8877
302 HVK 0.8875
303 DAS 0.8873
304 9A4 0.8873
305 4DX 0.8872
306 98J 0.8871
307 280 0.8871
308 BXA 0.8871
309 G3P 0.8870
310 MBN 0.8865
311 HRZ 0.8865
312 CP2 0.8864
313 QFH 0.8864
314 MSF 0.8860
315 LGA 0.8858
316 PIH 0.8854
317 TNE 0.8854
318 TF4 0.8852
319 TEO 0.8850
320 5Y9 0.8850
321 H95 0.8848
322 2A3 0.8848
323 HBX 0.8847
324 DMV 0.8843
325 2AP 0.8842
326 4AP 0.8841
327 Z6J 0.8837
328 3AP 0.8834
329 PTO 0.8834
330 VAH 0.8833
331 DUC 0.8828
332 282 0.8827
333 SVJ 0.8821
334 61G 0.8816
335 HHN 0.8815
336 CSS 0.8813
337 SYN 0.8813
338 PY7 0.8809
339 MMZ 0.8805
340 HSL 0.8803
341 8CL 0.8801
342 LEU 0.8798
343 JZ5 0.8796
344 32O 0.8791
345 HQE 0.8790
346 HY3 0.8788
347 WOT 0.8786
348 FPY 0.8786
349 2CO 0.8784
350 CRD 0.8781
351 265 0.8781
352 MDN 0.8772
353 NBE 0.8771
354 RUU 0.8771
355 MAK 0.8770
356 O7U 0.8767
357 ABN 0.8766
358 TSZ 0.8764
359 KSW 0.8762
360 278 0.8761
361 1MR 0.8760
362 SMV 0.8759
363 COI 0.8757
364 PYJ 0.8757
365 4CH 0.8756
366 J1Z 0.8752
367 ORN 0.8751
368 PLQ 0.8750
369 HGW 0.8743
370 13D 0.8735
371 ICF 0.8733
372 ECE 0.8732
373 9X6 0.8729
374 DA1 0.8728
375 TP5 0.8727
376 C21 0.8724
377 LG4 0.8723
378 25R 0.8723
379 34V 0.8723
380 TTO 0.8719
381 9TY 0.8719
382 I2M 0.8718
383 BP9 0.8712
384 DPF 0.8709
385 IOM 0.8706
386 CRN 0.8706
387 3CL 0.8702
388 PCR 0.8700
389 URA 0.8695
390 XYS 0.8689
391 XYL 0.8688
392 FPN 0.8686
393 XLS 0.8683
394 ICC 0.8672
395 9CL 0.8666
396 SRT 0.8664
397 9A7 0.8662
398 PXY 0.8654
399 B24 0.8654
400 51F 0.8650
401 3ZQ 0.8650
402 RCO 0.8643
403 5AC 0.8639
404 PAV 0.8638
405 03S 0.8632
406 TLA 0.8623
407 CRS 0.8615
408 GAG 0.8612
409 4JN 0.8610
410 4XX 0.8607
411 H76 0.8599
412 MET 0.8590
413 14J 0.8590
414 26D 0.8586
415 7WG 0.8585
416 ACH 0.8583
417 GLU 0.8573
418 6PC 0.8573
419 OXQ 0.8573
420 IDH 0.8556
421 TAR 0.8552
422 DMI 0.8542
423 PEP 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NN0; Ligand: 92H; 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: 5nn0.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NN0; Ligand: 92H; 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: 5nn0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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