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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 426 families. | |||||
1 | 4QAC | Kd = 0.0004 uM | KK3 | C17 H19 F3 N4 | CC1CCN(CC1.... |
2 | 1UW6 | Kd = 45.2 nM | NCT | C10 H14 N2 | C[N@@]1CCC.... |
3 | 3WTM | Kd = 0.1 uM | N1Y | C10 H11 Cl N4 O2 | c1cc(ncc1C.... |
4 | 5J5G | Kd = 0.03 uM | 6GF | C23 H22 N6 O | COc1ccc(cc.... |
5 | 3WTN | Kd = 0.091 uM | N2Y | C9 H11 Cl N4 | [H]/N=C1/N.... |
6 | 4ALX | Ki = 52 nM | IZN | C16 H21 N O3 | CO[C@H]1CC.... |
7 | 1UV6 | Kd = 7575 nM | CCE | C6 H15 N2 O2 | C[N+](C)(C.... |
8 | 3ZDG | Ki = 0.079 uM | XRX | C9 H20 N2 O2 | C[C@H](CCO.... |
9 | 5J5I | Kd = 0.13 uM | 6GM | C22 H20 N6 O | c1ccnc(c1).... |
10 | 5J5F | Kd = 0.33 uM | 6GH | C20 H18 N6 S | c1ccnc(c1).... |
11 | 3ZDH | Ki = 0.045 uM | XRS | C10 H19 N3 O | C[C@H](CCO.... |
12 | 3WTL | Kd = 0.092 uM | N1Y | C10 H11 Cl N4 O2 | c1cc(ncc1C.... |
13 | 3WTO | Kd = 0.119 uM | N2Y | C9 H11 Cl N4 | [H]/N=C1/N.... |
14 | 3WTJ | Kd = 0.297 uM | TH4 | C10 H9 Cl N4 S | c1cc(ncc1C.... |
15 | 5AFK | ic50 = 132 uM | 5VU | C11 H12 F2 N2 O | c1cc(c(cc1.... |
16 | 5AFN | ic50 = 34 uM | OJD | C12 H15 N O | c1ccc(cc1).... |
17 | 5AFJ | ic50 = 42 uM | 42R | C13 H14 Br N O2 | C[C@@]1(CN.... |
18 | 5AFL | ic50 = 398 uM | FHV | C12 H16 N2 O | Cc1cccc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 181 families. | |||||
1 | 2WNC | Kd = 479 nM | TKT | C17 H20 N2 O2 | CN1[C@H]2C.... |
2 | 4DBM | Kd = 24 nM | 0J0 | C22 H28 N5 O2 | CN1c2ccccc.... |
3 | 3C79 | Kd = 63 nM | IM4 | C9 H10 Cl N5 O2 | c1cc(ncc1C.... |
4 | 2BYR | Kd = 2.8 nM | MLK | C37 H50 N2 O10 | CC[N@]1C[C.... |
5 | 4XHE | - | 40P | C41 H61 N O9 | C[C@H]1C[C.... |
6 | 2WNJ | Kd = 330 nM | ZY7 | C19 H20 N2 O2 | COc1ccc(c(.... |
7 | 2BYS | Kd = 0.3 nM | LOB | C22 H27 N O2 | C[N@@]1[C@.... |
8 | 2PGZ | Kd = 1.8 uM | COC | C17 H21 N O4 | C[N@]1[C@H.... |
9 | 2XNV | Ki = 5 uM | VU3 | C21 H24 N2 | c1ccc(cc1).... |
10 | 5AIN | - | QMR | C13 H13 N3 | c1cnc2cc3c.... |
11 | 2WN9 | Kd = 3 nM | ZY5 | C18 H18 N2 O2 | COc1cc(ccc.... |
12 | 3C84 | Kd = 14 nM | TH4 | C10 H9 Cl N4 S | c1cc(ncc1C.... |
13 | 2XYS | Ki = 38 nM | SY9 | C21 H22 N2 O2 | c1ccc2c(c1.... |
14 | 4BFQ | - | 083 | C21 H18 N6 | Cc1cc(nc(n.... |
15 | 4XK9 | - | 41J | C42 H63 N O7 | C[C@H]1C[C.... |
16 | 2YME | Kd = 343 uM | CWB | C18 H24 N4 O | Cn1c2ccccc.... |
17 | 3ZDG | Ki = 0.079 uM | XRX | C9 H20 N2 O2 | C[C@H](CCO.... |
18 | 5J5I | Kd = 0.13 uM | 6GM | C22 H20 N6 O | c1ccnc(c1).... |
19 | 5J5F | Kd = 0.33 uM | 6GH | C20 H18 N6 S | c1ccnc(c1).... |
20 | 3ZDH | Ki = 0.045 uM | XRS | C10 H19 N3 O | C[C@H](CCO.... |
21 | 3WTL | Kd = 0.092 uM | N1Y | C10 H11 Cl N4 O2 | c1cc(ncc1C.... |
22 | 3WTO | Kd = 0.119 uM | N2Y | C9 H11 Cl N4 | [H]/N=C1/N.... |
23 | 3WTJ | Kd = 0.297 uM | TH4 | C10 H9 Cl N4 S | c1cc(ncc1C.... |
24 | 5AFJ | ic50 = 42 uM | 42R | C13 H14 Br N O2 | C[C@@]1(CN.... |
25 | 5AFL | ic50 = 398 uM | FHV | C12 H16 N2 O | Cc1cccc(c1.... |
26 | 5LXB | - | 7A9 | C19 H24 N2 O | c1cc2c3c(c.... |
27 | 4ZJS | - | 4P0 | C10 H15 N O | CC(=O)C1=C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 42R | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MIL | 0.9290 |
2 | H75 | 0.9290 |
3 | S0G | 0.9282 |
4 | 2JX | 0.9263 |
5 | ESE | 0.9259 |
6 | 2P3 | 0.9230 |
7 | X48 | 0.9197 |
8 | CC5 | 0.9188 |
9 | JFS | 0.9185 |
10 | 89J | 0.9166 |
11 | CP6 | 0.9160 |
12 | KF5 | 0.9157 |
13 | 1KN | 0.9132 |
14 | LVY | 0.9127 |
15 | 1CY | 0.9120 |
16 | C2M | 0.9116 |
17 | YX1 | 0.9112 |
18 | STZ | 0.9112 |
19 | 54E | 0.9107 |
20 | J27 | 0.9090 |
21 | ADN | 0.9076 |
22 | 363 | 0.9072 |
23 | DXK | 0.9069 |
24 | 16Z | 0.9069 |
25 | K80 | 0.9065 |
26 | 5B2 | 0.9062 |
27 | TRP | 0.9061 |
28 | LL1 | 0.9059 |
29 | 3CA | 0.9055 |
30 | A7K | 0.9052 |
31 | EV2 | 0.9050 |
32 | H7S | 0.9047 |
33 | 1FL | 0.9047 |
34 | EF2 | 0.9041 |
35 | 6GP | 0.9037 |
36 | 6H2 | 0.9036 |
37 | DFL | 0.9031 |
38 | FWD | 0.9031 |
39 | 0OK | 0.9017 |
40 | 7L4 | 0.9011 |
41 | CWD | 0.8979 |
42 | 6WR | 0.8977 |
43 | CJB | 0.8974 |
44 | 4Z9 | 0.8968 |
45 | AMR | 0.8968 |
46 | GFE | 0.8968 |
47 | EI1 | 0.8964 |
48 | MEX | 0.8963 |
49 | Y70 | 0.8962 |
50 | G14 | 0.8961 |
51 | 7G0 | 0.8959 |
52 | 9FH | 0.8959 |
53 | KWB | 0.8958 |
54 | W8L | 0.8956 |
55 | A4Q | 0.8955 |
56 | 4MP | 0.8949 |
57 | BWD | 0.8945 |
58 | 5AD | 0.8944 |
59 | L1T | 0.8940 |
60 | DKX | 0.8937 |
61 | DAH | 0.8935 |
62 | QME | 0.8934 |
63 | RUG | 0.8934 |
64 | H4B | 0.8933 |
65 | 3IL | 0.8932 |
66 | 6HX | 0.8931 |
67 | A4N | 0.8929 |
68 | OX2 | 0.8928 |
69 | 4GP | 0.8924 |
70 | 5S9 | 0.8922 |
71 | 6EL | 0.8921 |
72 | M2E | 0.8918 |
73 | AWE | 0.8918 |
74 | DKZ | 0.8915 |
75 | GF7 | 0.8913 |
76 | BPY | 0.8913 |
77 | 1Q4 | 0.8911 |
78 | FMQ | 0.8906 |
79 | MMS | 0.8905 |
80 | 50C | 0.8904 |
81 | 6DQ | 0.8900 |
82 | LZ5 | 0.8897 |
83 | ZZA | 0.8896 |
84 | BVS | 0.8895 |
85 | FPL | 0.8894 |
86 | BP7 | 0.8892 |
87 | EAT | 0.8891 |
88 | 0OY | 0.8891 |
89 | 92O | 0.8889 |
90 | AU8 | 0.8887 |
91 | A4T | 0.8887 |
92 | 26C | 0.8883 |
93 | 7EH | 0.8883 |
94 | 1HP | 0.8882 |
95 | XIF XYP | 0.8877 |
96 | XYP XIF | 0.8877 |
97 | FHI | 0.8877 |
98 | CP7 | 0.8876 |
99 | H2B | 0.8875 |
100 | 7ZL | 0.8873 |
101 | IQW | 0.8872 |
102 | 8UY | 0.8871 |
103 | CR1 | 0.8868 |
104 | 0DF | 0.8867 |
105 | 9FG | 0.8865 |
106 | FCW | 0.8865 |
107 | IWD | 0.8864 |
108 | 3RP | 0.8863 |
109 | JSX | 0.8861 |
110 | 8MP | 0.8860 |
111 | 977 | 0.8857 |
112 | B2Y | 0.8856 |
113 | 1SF | 0.8855 |
114 | AVA | 0.8855 |
115 | 4NR | 0.8854 |
116 | 3VW | 0.8853 |
117 | 22L | 0.8850 |
118 | D64 | 0.8844 |
119 | FYR | 0.8838 |
120 | ARJ | 0.8838 |
121 | CUQ | 0.8834 |
122 | 4AB | 0.8834 |
123 | 0OL | 0.8833 |
124 | VBC | 0.8832 |
125 | CUH | 0.8832 |
126 | XYP XYP | 0.8827 |
127 | CH9 | 0.8826 |
128 | BHS | 0.8824 |
129 | NAL | 0.8822 |
130 | GPU | 0.8821 |
131 | JO5 | 0.8817 |
132 | 458 | 0.8817 |
133 | MZR | 0.8817 |
134 | XIL | 0.8814 |
135 | XDL XYP | 0.8813 |
136 | 3WJ | 0.8813 |
137 | XDK | 0.8813 |
138 | MJ5 | 0.8812 |
139 | JA3 | 0.8811 |
140 | EQW | 0.8810 |
141 | XDN XYP | 0.8809 |
142 | XYP XDN | 0.8809 |
143 | SV4 | 0.8809 |
144 | 9GP | 0.8808 |
145 | 5CK | 0.8804 |
146 | 9H2 | 0.8804 |
147 | AVO | 0.8803 |
148 | 96Z | 0.8802 |
149 | RVE | 0.8802 |
150 | 6WU | 0.8801 |
151 | 0K7 | 0.8801 |
152 | HBI | 0.8798 |
153 | A9K | 0.8797 |
154 | GPK | 0.8796 |
155 | 3WK | 0.8796 |
156 | Z15 | 0.8795 |
157 | FT6 | 0.8793 |
158 | KMP | 0.8793 |
159 | IMK | 0.8791 |
160 | RSV | 0.8789 |
161 | 2B4 | 0.8788 |
162 | AGI | 0.8788 |
163 | TGW | 0.8786 |
164 | CTN | 0.8785 |
165 | AZC | 0.8784 |
166 | S1D | 0.8783 |
167 | 7EL | 0.8778 |
168 | 2LT | 0.8772 |
169 | DFV | 0.8772 |
170 | NTF | 0.8770 |
171 | 5CQ | 0.8770 |
172 | B4O | 0.8767 |
173 | NOC | 0.8766 |
174 | 5ZM | 0.8764 |
175 | A4B | 0.8764 |
176 | 3D1 | 0.8763 |
177 | S0D | 0.8762 |
178 | DK4 | 0.8762 |
179 | DHC | 0.8761 |
180 | Z57 | 0.8760 |
181 | TYR | 0.8760 |
182 | JRB | 0.8759 |
183 | PZ8 | 0.8758 |
184 | CH8 | 0.8755 |
185 | CBE | 0.8751 |
186 | GPQ | 0.8750 |
187 | 5I5 | 0.8749 |
188 | NVS | 0.8748 |
189 | 6ZX | 0.8747 |
190 | ERZ | 0.8747 |
191 | KP2 | 0.8747 |
192 | Y0V | 0.8739 |
193 | F4U | 0.8737 |
194 | 6J5 | 0.8735 |
195 | 11X | 0.8735 |
196 | LR2 | 0.8734 |
197 | P2L | 0.8732 |
198 | 4FC | 0.8730 |
199 | BIO | 0.8729 |
200 | 69K | 0.8728 |
201 | 0ON | 0.8728 |
202 | WVV | 0.8726 |
203 | DC5 | 0.8726 |
204 | NYJ | 0.8723 |
205 | LWS | 0.8721 |
206 | GEN | 0.8720 |
207 | IMH | 0.8720 |
208 | OQC | 0.8720 |
209 | 5F1 | 0.8720 |
210 | TH1 | 0.8719 |
211 | RKN | 0.8719 |
212 | BZQ | 0.8718 |
213 | 4EU | 0.8715 |
214 | XI7 | 0.8713 |
215 | N1E | 0.8711 |
216 | 6J9 | 0.8710 |
217 | DL6 | 0.8705 |
218 | NIY | 0.8704 |
219 | 6NZ | 0.8700 |
220 | U4J | 0.8694 |
221 | VIB | 0.8694 |
222 | L13 | 0.8692 |
223 | AC2 | 0.8691 |
224 | 5CD | 0.8689 |
225 | 3JC | 0.8682 |
226 | LJ3 | 0.8682 |
227 | CUT | 0.8681 |
228 | XYS XYP | 0.8681 |
229 | 9JT | 0.8679 |
230 | NE2 | 0.8679 |
231 | NAR | 0.8679 |
232 | PW1 | 0.8679 |
233 | BP3 | 0.8678 |
234 | 49P | 0.8677 |
235 | 613 | 0.8676 |
236 | 57D | 0.8674 |
237 | 1Q1 | 0.8673 |
238 | AJ4 | 0.8671 |
239 | AUV | 0.8671 |
240 | 4WF | 0.8670 |
241 | URI | 0.8668 |
242 | PQS | 0.8667 |
243 | 92G | 0.8666 |
244 | X6P | 0.8665 |
245 | 5FD | 0.8663 |
246 | TI7 | 0.8662 |
247 | TCL | 0.8661 |
248 | OA4 | 0.8660 |
249 | XYP XYS | 0.8659 |
250 | 3L1 | 0.8658 |
251 | GC2 | 0.8654 |
252 | 72E | 0.8651 |
253 | SOV | 0.8648 |
254 | A6H | 0.8647 |
255 | HO6 | 0.8646 |
256 | 5N5 | 0.8643 |
257 | Q4G | 0.8641 |
258 | SLY | 0.8641 |
259 | SOJ | 0.8640 |
260 | NAG | 0.8640 |
261 | 4BF | 0.8638 |
262 | E9P | 0.8637 |
263 | HNH | 0.8637 |
264 | MPK | 0.8635 |
265 | 56N | 0.8634 |
266 | Q06 | 0.8634 |
267 | M5E | 0.8634 |
268 | THM | 0.8632 |
269 | PRH | 0.8629 |
270 | VJJ | 0.8624 |
271 | OA1 | 0.8623 |
272 | DCN | 0.8623 |
273 | FER | 0.8623 |
274 | Q04 | 0.8622 |
275 | LP8 | 0.8621 |
276 | AD3 | 0.8619 |
277 | GF4 | 0.8619 |
278 | DBE | 0.8616 |
279 | MTA | 0.8614 |
280 | DNB | 0.8611 |
281 | NOS | 0.8610 |
282 | 3AD | 0.8610 |
283 | X29 | 0.8608 |
284 | 8OB | 0.8606 |
285 | A4D | 0.8605 |
286 | RFZ | 0.8591 |
287 | AYS | 0.8591 |
288 | 459 | 0.8589 |
289 | PIR | 0.8589 |
290 | 4CF | 0.8587 |
291 | PFF | 0.8585 |
292 | T2D | 0.8583 |
293 | BG8 | 0.8581 |
294 | 4K2 | 0.8580 |
295 | HX8 | 0.8580 |
296 | IOP | 0.8577 |
297 | TVZ | 0.8570 |
298 | 5TU | 0.8568 |
299 | GJB | 0.8567 |
300 | RIS | 0.8564 |
301 | Z70 | 0.8562 |
302 | A8Q | 0.8559 |
303 | NDG | 0.8556 |
304 | IOS | 0.8555 |
305 | AUT | 0.8553 |
306 | 6HP | 0.8549 |
307 | SQ7 | 0.8549 |
308 | XYS XYS | 0.8547 |
309 | 3AK | 0.8546 |
310 | A6P | 0.8545 |
311 | CLU | 0.8541 |
312 | G6P | 0.8535 |
313 | JOB | 0.8530 |
314 | SJR | 0.8527 |
315 | A18 | 0.8525 |
316 | DCF | 0.8516 |
317 | 7M5 | 0.8513 |
This union binding pocket(no: 1) in the query (biounit: 5ouh.bio1) has 14 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5ouh.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5ouh.bio1) has 15 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5ouh.bio1) has 14 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 5ouh.bio1) has 13 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |