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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
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.... |
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-.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | SAF | 1 | 1 |
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 |
This union binding pocket(no: 1) in the query (biounit: 2ckm.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2ckm.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |