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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 5 families. | |||||
1 | 6EA1 | Ki = 257 nM | J0Y | C17 H11 F7 N2 O3 | c1cc(ccc1c.... |
2 | 4K5N | Ki = 127 uM | 1OU | C8 H13 N4 O3 P | [H]/N=C(/N.... |
3 | 4R5T | Ki = 0.8 uM | R5T | C16 H20 N4 O4 | CC(C)(C)OC.... |
4 | 4ZX6 | Ki = 5.4 uM | 4U6 | C20 H24 N4 O4 | CC(C)(C)C(.... |
5 | 4K5P | Ki = 345 uM | 1OS | C8 H12 N3 O3 P | [H]/N=C(c1.... |
6 | 6EAB | Ki = 431 nM | J2D | C20 H19 F3 N2 O4 | c1cc(ccc1c.... |
7 | 4ZX5 | Ki = 0.64 uM | 4TM | C17 H20 N2 O3 S | CC(C)(C)C(.... |
8 | 3EBH | Ki = 478.2 nM | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
9 | 6SBQ | Ki = 0.04 uM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
10 | 6EE4 | Ki = 202 nM | J4S | C19 H17 F3 N2 O3 | c1cc(ccc1c.... |
11 | 4ZX4 | Ki = 0.078 uM | 4TL | C19 H19 F3 N2 O3 | CC(C)(C)C(.... |
12 | 4ZW7 | Ki = 19 uM | 4SZ | C19 H19 F3 N2 O4 | CC(C)(C)OC.... |
13 | 4ZW3 | Ki = 0.027 uM | 4S9 | C13 H17 Br N2 O4 | CC(C)(C)OC.... |
14 | 6EED | Ki = 812 nM | J6A | C22 H23 F3 N2 O3 | c1cc(ccc1c.... |
15 | 4K5M | Ki = 193 uM | 1OV | C5 H15 N4 O3 P | [H]/N=C(/N.... |
16 | 4ZW8 | Ki = 1.1 uM | 4T2 | C20 H24 N4 O5 | CC(C)(C)OC.... |
17 | 4ZX3 | Ki = 0.065 uM | 4TK | C13 H17 Br N2 O3 | CC(C)(C)C(.... |
18 | 3Q44 | Ki = 490 nM | D50 | C23 H30 N2 O5 | CC(C)C[C@@.... |
19 | 6EE3 | Ki = 137 nM | J4V | C25 H25 F3 N2 O3 | c1cc(ccc1c.... |
20 | 3Q43 | Ki = 43 nM | D66 | C17 H26 N2 O5 | CC(C)C[C@@.... |
21 | 4ZW5 | Ki = 37 uM | 4SA | C19 H22 N2 O4 | CC(C)(C)OC.... |
22 | 4X2U | - | TOD | C16 H22 N2 O6 | CC(C)C[C@H.... |
23 | 6SBR | Ki = 0.005 uM | L5E | C11 H14 Br2 N O2 | c1cc(c2c(c.... |
24 | 6EE6 | Ki = 216 nM | J4P | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
25 | 3T8V | Ki = 260 nM | BTJ | C54 H67 N7 O11 | C[C@@H](C(.... |
26 | 4K5O | Ki = 104 uM | 1OT | C10 H12 N3 O3 P | c1cnn(c1)c.... |
27 | 4R5X | Ki = 5.5 uM | R5X | C18 H17 N5 O3 | c1cc(cc(c1.... |
28 | 6EA2 | Ki = 285 nM | J1G | C20 H19 F3 N2 O3 | c1cc(ccc1c.... |
29 | 3EBI | Ki = 79 nM | BEY | C19 H24 N O4 P | c1ccc(cc1).... |
30 | 4ZW6 | Ki = 1.9 uM | 4SY | C17 H22 N4 O4 | CC(C)(C)OC.... |
31 | 6EAA | Ki = 818 nM | J1V | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
32 | 4R5V | Ki = 0.7 uM | R5V | C16 H20 N4 O3 | CC(C)(C)C(.... |
33 | 4K5L | Ki = 11 uM | 19N | C6 H17 N4 O3 P | [H]/N=C(N).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5MFT | Ki = 34 nM | 7MF | C17 H19 Br N O2 | c1ccc(cc1).... |
2 | 3B3B | - | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
3 | 3B2X | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
4 | 4Q4I | ic50 = 0.047 uM | L2O VAL VAL ASP | n/a | n/a |
5 | 5MFR | Ki = 50000 nM | 7MK | C11 H16 N O2 | c1ccc2c(c1.... |
6 | 3B34 | - | PHE | C9 H11 N O2 | c1ccc(cc1).... |
7 | 2ZXG | Ki = 0.00000079 M | S23 | C21 H27 N2 O5 P | C[C@H](N)[.... |
8 | 3B37 | - | TYR | C9 H11 N O3 | c1cc(ccc1C.... |
9 | 2HPT | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
10 | 6G8B | - | 7MF | C17 H19 Br N O2 | c1ccc(cc1).... |
11 | 2DQM | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
12 | 5MFS | Ki = 330 nM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
13 | 3KED | ic50 = 3.6 mM | DAB | C4 H10 N2 O2 | C(CN)[C@@H.... |
14 | 3QJX | - | SER | C3 H7 N O3 | C([C@@H](C.... |
15 | 4Q4E | ic50 = 0.19 uM | BB2 | C19 H35 N3 O5 | CCCCC[C@H].... |
16 | 3B2P | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
17 | 6EA1 | Ki = 257 nM | J0Y | C17 H11 F7 N2 O3 | c1cc(ccc1c.... |
18 | 4K5N | Ki = 127 uM | 1OU | C8 H13 N4 O3 P | [H]/N=C(/N.... |
19 | 4R5T | Ki = 0.8 uM | R5T | C16 H20 N4 O4 | CC(C)(C)OC.... |
20 | 4ZX6 | Ki = 5.4 uM | 4U6 | C20 H24 N4 O4 | CC(C)(C)C(.... |
21 | 4K5P | Ki = 345 uM | 1OS | C8 H12 N3 O3 P | [H]/N=C(c1.... |
22 | 6EAB | Ki = 431 nM | J2D | C20 H19 F3 N2 O4 | c1cc(ccc1c.... |
23 | 4ZX5 | Ki = 0.64 uM | 4TM | C17 H20 N2 O3 S | CC(C)(C)C(.... |
24 | 3EBH | Ki = 478.2 nM | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
25 | 6SBQ | Ki = 0.04 uM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
26 | 6EE4 | Ki = 202 nM | J4S | C19 H17 F3 N2 O3 | c1cc(ccc1c.... |
27 | 4ZX4 | Ki = 0.078 uM | 4TL | C19 H19 F3 N2 O3 | CC(C)(C)C(.... |
28 | 4ZW7 | Ki = 19 uM | 4SZ | C19 H19 F3 N2 O4 | CC(C)(C)OC.... |
29 | 4ZW3 | Ki = 0.027 uM | 4S9 | C13 H17 Br N2 O4 | CC(C)(C)OC.... |
30 | 6EED | Ki = 812 nM | J6A | C22 H23 F3 N2 O3 | c1cc(ccc1c.... |
31 | 4K5M | Ki = 193 uM | 1OV | C5 H15 N4 O3 P | [H]/N=C(/N.... |
32 | 4ZW8 | Ki = 1.1 uM | 4T2 | C20 H24 N4 O5 | CC(C)(C)OC.... |
33 | 4ZX3 | Ki = 0.065 uM | 4TK | C13 H17 Br N2 O3 | CC(C)(C)C(.... |
34 | 3Q44 | Ki = 490 nM | D50 | C23 H30 N2 O5 | CC(C)C[C@@.... |
35 | 6EE3 | Ki = 137 nM | J4V | C25 H25 F3 N2 O3 | c1cc(ccc1c.... |
36 | 3Q43 | Ki = 43 nM | D66 | C17 H26 N2 O5 | CC(C)C[C@@.... |
37 | 4ZW5 | Ki = 37 uM | 4SA | C19 H22 N2 O4 | CC(C)(C)OC.... |
38 | 4X2U | - | TOD | C16 H22 N2 O6 | CC(C)C[C@H.... |
39 | 6SBR | Ki = 0.005 uM | L5E | C11 H14 Br2 N O2 | c1cc(c2c(c.... |
40 | 6EE6 | Ki = 216 nM | J4P | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
41 | 3T8V | Ki = 260 nM | BTJ | C54 H67 N7 O11 | C[C@@H](C(.... |
42 | 4K5O | Ki = 104 uM | 1OT | C10 H12 N3 O3 P | c1cnn(c1)c.... |
43 | 4R5X | Ki = 5.5 uM | R5X | C18 H17 N5 O3 | c1cc(cc(c1.... |
44 | 6EA2 | Ki = 285 nM | J1G | C20 H19 F3 N2 O3 | c1cc(ccc1c.... |
45 | 3EBI | Ki = 79 nM | BEY | C19 H24 N O4 P | c1ccc(cc1).... |
46 | 4ZW6 | Ki = 1.9 uM | 4SY | C17 H22 N4 O4 | CC(C)(C)OC.... |
47 | 6EAA | Ki = 818 nM | J1V | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
48 | 4R5V | Ki = 0.7 uM | R5V | C16 H20 N4 O3 | CC(C)(C)C(.... |
49 | 4K5L | Ki = 11 uM | 19N | C6 H17 N4 O3 P | [H]/N=C(N).... |
50 | 4QHP | Ki = 9 nM | 32Q | C20 H27 N2 O4 P | c1ccc(cc1).... |
51 | 4QIR | Ki = 112 nM | 379 | C18 H23 N2 O4 P | c1ccc(cc1).... |
52 | 4QUO | Ki = 12 nM | 3DZ | C20 H27 N2 O4 P | c1ccc(cc1).... |
53 | 4QPE | - | 37E | C8 H19 N2 O3 P | C1CCC(CC1).... |
54 | 4QME | Ki = 302 nM | 37B | C19 H24 N O4 P | c1ccc(cc1).... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SYD | 0.9413 |
2 | M4N | 0.9228 |
3 | TEF | 0.9187 |
4 | MKN | 0.9184 |
5 | BFL | 0.9181 |
6 | D26 | 0.9170 |
7 | S0A | 0.9158 |
8 | JVD | 0.9154 |
9 | 1OS | 0.9133 |
10 | UN3 | 0.9122 |
11 | LC1 | 0.9119 |
12 | D25 | 0.9116 |
13 | NPX | 0.9105 |
14 | PIC | 0.9086 |
15 | 4NP | 0.9077 |
16 | FZ0 | 0.9056 |
17 | S62 | 0.9056 |
18 | J84 | 0.9054 |
19 | 4MB | 0.9050 |
20 | 14N | 0.9046 |
21 | OLU | 0.9044 |
22 | F02 | 0.9042 |
23 | 5TT | 0.9042 |
24 | 6H2 | 0.9039 |
25 | J1K | 0.9038 |
26 | 0UL | 0.9035 |
27 | BP5 | 0.9027 |
28 | CT0 | 0.9022 |
29 | 856 | 0.9021 |
30 | TID | 0.9009 |
31 | 8CC | 0.9008 |
32 | LR8 | 0.9006 |
33 | YE6 | 0.8998 |
34 | AJG | 0.8994 |
35 | NPS | 0.8990 |
36 | S0D | 0.8984 |
37 | 5VU | 0.8982 |
38 | 6P3 | 0.8979 |
39 | 245 | 0.8975 |
40 | CBE | 0.8972 |
41 | PIQ | 0.8969 |
42 | L15 | 0.8968 |
43 | 7EH | 0.8968 |
44 | 0LA | 0.8965 |
45 | 9JT | 0.8959 |
46 | QBP | 0.8956 |
47 | 4UM | 0.8955 |
48 | AJ1 | 0.8947 |
49 | FLP | 0.8946 |
50 | 4CN | 0.8939 |
51 | WA1 | 0.8937 |
52 | ZHA | 0.8937 |
53 | VC3 | 0.8922 |
54 | 4FC | 0.8920 |
55 | W23 | 0.8916 |
56 | 8V8 | 0.8916 |
57 | SQG | 0.8914 |
58 | RSV | 0.8912 |
59 | 0OK | 0.8911 |
60 | N4E | 0.8911 |
61 | PRL | 0.8909 |
62 | 1FE | 0.8908 |
63 | LIG | 0.8904 |
64 | NK5 | 0.8900 |
65 | 7FU | 0.8899 |
66 | 2L1 | 0.8899 |
67 | ESJ | 0.8899 |
68 | A6W | 0.8893 |
69 | 3VS | 0.8892 |
70 | 6FG | 0.8892 |
71 | ZRK | 0.8891 |
72 | L2K | 0.8891 |
73 | 5WK | 0.8891 |
74 | YZ9 | 0.8887 |
75 | JMG | 0.8884 |
76 | YI6 | 0.8884 |
77 | Y3L | 0.8882 |
78 | 4AU | 0.8881 |
79 | T1N | 0.8877 |
80 | VGS | 0.8877 |
81 | BMC | 0.8872 |
82 | 0MB | 0.8871 |
83 | 7KE | 0.8871 |
84 | 5SJ | 0.8868 |
85 | PNP | 0.8868 |
86 | PPN | 0.8868 |
87 | 2O8 | 0.8864 |
88 | H75 | 0.8863 |
89 | FCW | 0.8860 |
90 | 2OX | 0.8858 |
91 | 801 | 0.8857 |
92 | 0F3 | 0.8855 |
93 | 20N | 0.8851 |
94 | 3VQ | 0.8850 |
95 | A5Q | 0.8850 |
96 | 1V4 | 0.8849 |
97 | RYJ | 0.8848 |
98 | NFZ | 0.8841 |
99 | 7MW | 0.8839 |
100 | LR2 | 0.8839 |
101 | 0K7 | 0.8832 |
102 | QME | 0.8829 |
103 | JCZ | 0.8828 |
104 | 122 | 0.8826 |
105 | 1EB | 0.8824 |
106 | 7AP | 0.8821 |
107 | BVS | 0.8820 |
108 | EUH | 0.8820 |
109 | 657 | 0.8818 |
110 | HHB | 0.8817 |
111 | PTR | 0.8817 |
112 | K7H | 0.8815 |
113 | P7V | 0.8815 |
114 | 1V3 | 0.8814 |
115 | RYV | 0.8812 |
116 | NDD | 0.8811 |
117 | 1A5 | 0.8810 |
118 | KLS | 0.8810 |
119 | 39R | 0.8809 |
120 | 397 | 0.8808 |
121 | QIV | 0.8798 |
122 | BIO | 0.8794 |
123 | XCG | 0.8793 |
124 | BSU | 0.8793 |
125 | 549 | 0.8793 |
126 | WCU | 0.8793 |
127 | 121 | 0.8791 |
128 | CIU | 0.8787 |
129 | KLE | 0.8787 |
130 | 120 | 0.8786 |
131 | 72D | 0.8786 |
132 | A5K | 0.8785 |
133 | VFM | 0.8785 |
134 | VFJ | 0.8784 |
135 | 1HP | 0.8784 |
136 | NEU | 0.8782 |
137 | ZTW | 0.8781 |
138 | 651 | 0.8779 |
139 | Z3R | 0.8778 |
140 | 49P | 0.8778 |
141 | BMZ | 0.8777 |
142 | 0SY | 0.8774 |
143 | RYY | 0.8773 |
144 | 68B | 0.8772 |
145 | 0NJ | 0.8770 |
146 | 0DF | 0.8769 |
147 | 7N8 | 0.8768 |
148 | A9B | 0.8768 |
149 | 2PW | 0.8768 |
150 | PB2 | 0.8767 |
151 | EUE | 0.8766 |
152 | WDW | 0.8763 |
153 | 1R5 | 0.8763 |
154 | P4L | 0.8759 |
155 | F40 | 0.8758 |
156 | 5ZM | 0.8756 |
157 | D9Z | 0.8753 |
158 | A18 | 0.8751 |
159 | HNT | 0.8751 |
160 | J38 | 0.8749 |
161 | 109 | 0.8747 |
162 | A98 | 0.8747 |
163 | HBI | 0.8746 |
164 | 1XS | 0.8745 |
165 | H4B | 0.8742 |
166 | 90G | 0.8742 |
167 | ZZA | 0.8742 |
168 | SJR | 0.8741 |
169 | 9NB | 0.8740 |
170 | RKV | 0.8738 |
171 | 1DR | 0.8737 |
172 | E6Q | 0.8734 |
173 | CR4 | 0.8732 |
174 | 6FB | 0.8730 |
175 | 47V | 0.8730 |
176 | EES | 0.8728 |
177 | OSP | 0.8728 |
178 | ODK | 0.8728 |
179 | RF2 | 0.8727 |
180 | 39Z | 0.8726 |
181 | JAH | 0.8726 |
182 | M28 | 0.8726 |
183 | 5M2 | 0.8726 |
184 | 20D | 0.8725 |
185 | 4I8 | 0.8725 |
186 | 2JX | 0.8723 |
187 | 6DQ | 0.8723 |
188 | 4NS | 0.8721 |
189 | 833 | 0.8721 |
190 | 5ER | 0.8719 |
191 | 52F | 0.8717 |
192 | 6SD | 0.8717 |
193 | 124 | 0.8713 |
194 | 0LO | 0.8712 |
195 | 5E5 | 0.8712 |
196 | EF2 | 0.8711 |
197 | BX4 | 0.8711 |
198 | MR6 | 0.8711 |
199 | SJK | 0.8710 |
200 | 2PK | 0.8708 |
201 | 6DH | 0.8706 |
202 | LZ5 | 0.8706 |
203 | JA5 | 0.8704 |
204 | G14 | 0.8704 |
205 | DFL | 0.8704 |
206 | 6MW | 0.8703 |
207 | 6C8 | 0.8702 |
208 | RKY | 0.8700 |
209 | MR5 | 0.8696 |
210 | T11 | 0.8694 |
211 | FZM | 0.8694 |
212 | TMG | 0.8693 |
213 | 2PV | 0.8691 |
214 | 613 | 0.8690 |
215 | BIH | 0.8688 |
216 | PUE | 0.8688 |
217 | 3WL | 0.8685 |
218 | GF7 | 0.8683 |
219 | FHV | 0.8683 |
220 | TCR | 0.8683 |
221 | G2V | 0.8681 |
222 | 90M | 0.8681 |
223 | 9KZ | 0.8679 |
224 | JOB | 0.8676 |
225 | WLH | 0.8676 |
226 | 2P3 | 0.8675 |
227 | PTB | 0.8674 |
228 | T21 | 0.8673 |
229 | EZL | 0.8672 |
230 | 2J1 | 0.8670 |
231 | 2FX | 0.8670 |
232 | 2GQ | 0.8669 |
233 | IDZ | 0.8669 |
234 | U55 | 0.8669 |
235 | C4E | 0.8666 |
236 | 2WU | 0.8664 |
237 | HRM | 0.8664 |
238 | 4AB | 0.8663 |
239 | CX6 | 0.8663 |
240 | GHQ | 0.8663 |
241 | K0G | 0.8661 |
242 | HH6 | 0.8660 |
243 | AZM | 0.8659 |
244 | VFG | 0.8659 |
245 | 2D2 | 0.8658 |
246 | MR4 | 0.8656 |
247 | 5TO | 0.8656 |
248 | A8D | 0.8654 |
249 | EPE | 0.8653 |
250 | EV2 | 0.8652 |
251 | YE7 | 0.8652 |
252 | NKI | 0.8651 |
253 | KU1 | 0.8650 |
254 | AES | 0.8650 |
255 | FYR | 0.8649 |
256 | 363 | 0.8649 |
257 | AP6 | 0.8649 |
258 | 5TU | 0.8647 |
259 | 4AF | 0.8645 |
260 | H2B | 0.8645 |
261 | 19N | 0.8644 |
262 | 0J2 | 0.8644 |
263 | 1V1 | 0.8643 |
264 | 5OR | 0.8642 |
265 | 5B2 | 0.8641 |
266 | M78 | 0.8637 |
267 | X6W | 0.8637 |
268 | 27K | 0.8633 |
269 | IBP | 0.8631 |
270 | XI7 | 0.8629 |
271 | LZ4 | 0.8629 |
272 | QTK | 0.8629 |
273 | 7FZ | 0.8626 |
274 | EST | 0.8626 |
275 | F6R | 0.8625 |
276 | TRP | 0.8625 |
277 | 3SU | 0.8623 |
278 | 5TZ | 0.8622 |
279 | CUE | 0.8621 |
280 | A7H | 0.8621 |
281 | SWX | 0.8620 |
282 | AD6 | 0.8619 |
283 | HPK | 0.8619 |
284 | EAA | 0.8619 |
285 | NIF | 0.8617 |
286 | RCV | 0.8616 |
287 | M5A | 0.8615 |
288 | 8D6 | 0.8615 |
289 | K4V | 0.8613 |
290 | 17M | 0.8607 |
291 | RGK | 0.8604 |
292 | II4 | 0.8603 |
293 | R10 | 0.8602 |
294 | P4T | 0.8600 |
295 | BHS | 0.8600 |
296 | EQU | 0.8597 |
297 | SZ5 | 0.8597 |
298 | 3F4 | 0.8597 |
299 | P9E | 0.8596 |
300 | DX2 | 0.8594 |
301 | 2QU | 0.8589 |
302 | SSY | 0.8588 |
303 | G1L | 0.8588 |
304 | I2E | 0.8587 |
305 | JF5 | 0.8585 |
306 | LI7 | 0.8584 |
307 | 8YH | 0.8577 |
308 | 4FF | 0.8576 |
309 | 1HR | 0.8575 |
310 | GEN | 0.8571 |
311 | SYE | 0.8567 |
312 | EEK | 0.8565 |
313 | LZJ | 0.8564 |
314 | L1T | 0.8558 |
315 | C5F | 0.8554 |
316 | A6Z | 0.8551 |
317 | 0SX | 0.8551 |
318 | STV | 0.8550 |
319 | F4U | 0.8550 |
320 | 4RG | 0.8548 |
321 | 6C5 | 0.8548 |
322 | X2M | 0.8543 |
323 | 0NX | 0.8541 |
324 | KYN | 0.8541 |
325 | 7G2 | 0.8533 |
326 | 25F | 0.8524 |
327 | 6C4 | 0.8518 |