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- 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 7 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
15 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
16 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 4D8Z | Kd = 0.51 uM | 0J2 | C10 H11 N5 O4 | C[C@H](CC(.... |
15 | 4DB7 | Kd = 0.273 uM | Z25 | C9 H9 N5 O4 | C(CC(=O)O).... |
16 | 4D8A | - | 0HY | C11 H13 N5 O4 | C[C@H](CC(.... |
17 | 4DAF | Kd = 0.076 uM | 0J4 | C9 H9 N5 O4 | C[C@H](C1=.... |
18 | 3H22 | ic50 = 8 uM | B53 | C4 H5 N5 O2 | C1(=C(N=C(.... |
19 | 4NIL | - | 2O8 | C8 H6 F3 N O S | c1cc(ccc1C.... |
20 | 1TX2 | - | 680 | C5 H7 N5 O3 | CNC1=C(C(=.... |
21 | 1TWW | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
22 | 3TYE | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
23 | 3H2M | ic50 = 215 uM | B61 | C11 H17 N5 O2 | CC(C)(CC1=.... |
24 | 3H24 | - | B55 | C5 H5 N5 O S | c12c([nH]c.... |
25 | 3TYC | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
26 | 3H2F | ic50 = 86.7 uM | B60 | C7 H9 N5 O | CN1CC=NC2=.... |
27 | 1TX0 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
28 | 3H21 | ic50 = 19.8 uM | B52 | C10 H11 N5 O4 | C[C@H](C1=.... |
29 | 4D9P | ic50 = 145 uM | Z17 | C11 H13 N5 O4 | C[C@H](CC(.... |
30 | 3H26 | ic50 = 32.4 uM | B56 | C8 H9 N5 O3 | CN1CC(=NC2.... |
31 | 3TYD | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
32 | 4DAI | Kd = 110 nM | 0J5 | C8 H7 N5 O4 | C(C1=NNC2=.... |
33 | 4NHV | - | 2O6 | C8 H5 F3 N2 O | c1cc2c(cc1.... |
34 | 3H2N | ic50 = 212.6 uM | B62 | C7 H11 N5 O | C[C@@H]1CN.... |
35 | 4NL1 | - | Z13 | C16 H11 F6 N | c1cc(ccc1C.... |
36 | 3H23 | ic50 = 19.3 uM | B54 | C14 H15 N5 O5 | c1cc(ccc1C.... |
37 | 3H2A | ic50 = 108.9 uM | B57 | C4 H5 N5 O3 | C1(=C(N=C(.... |
38 | 4NIR | - | 6DH | C11 H11 F3 N2 O | c1cc2c(cc1.... |
39 | 1EYE | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
40 | 1AD4 | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
41 | 6CLV | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
42 | 2VEG | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
43 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
44 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
45 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
46 | 2Y5S | - | 78H | C14 H14 N6 O3 | c1cc(ccc1C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 7PJ | 1 | 1 |
2 | 7PS | 0.701754 | 0.875 |
3 | YH1 | 0.625 | 0.873016 |
4 | 5RZ | 0.597015 | 0.820895 |
5 | YH5 | 0.588235 | 0.850746 |
6 | YH3 | 0.56338 | 0.859375 |
7 | X6L | 0.547945 | 0.859375 |
8 | 5RX | 0.522388 | 0.787879 |
9 | 5RU | 0.5 | 0.776119 |
10 | YH2 | 0.5 | 0.825397 |
11 | 7PV | 0.492958 | 0.696203 |
12 | B55 | 0.473684 | 0.816667 |
13 | 7PM | 0.472222 | 0.887097 |
14 | 5RY | 0.466667 | 0.764706 |
15 | 8IG | 0.448276 | 0.676923 |
16 | 8Y7 | 0.411765 | 0.84058 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HBI | 0.9596 |
2 | 7AP | 0.9432 |
3 | BIO | 0.9432 |
4 | 3D3 | 0.9428 |
5 | GO8 | 0.9407 |
6 | MPU | 0.9393 |
7 | NEU | 0.9384 |
8 | 4AB | 0.9383 |
9 | H2B | 0.9356 |
10 | BDI | 0.9348 |
11 | ZEA | 0.9346 |
12 | 0J5 | 0.9318 |
13 | P1J | 0.9294 |
14 | MUX | 0.9261 |
15 | ZIP | 0.9250 |
16 | Z25 | 0.9239 |
17 | ZSP | 0.9235 |
18 | RE4 | 0.9224 |
19 | I2E | 0.9211 |
20 | H4B | 0.9210 |
21 | NPX | 0.9210 |
22 | KF5 | 0.9207 |
23 | NAL | 0.9196 |
24 | 0J4 | 0.9192 |
25 | HA6 | 0.9187 |
26 | EMU | 0.9168 |
27 | A4V | 0.9144 |
28 | 2K8 | 0.9141 |
29 | NEO | 0.9139 |
30 | 6N4 | 0.9139 |
31 | 5VU | 0.9137 |
32 | PMM | 0.9137 |
33 | RSV | 0.9133 |
34 | AC2 | 0.9116 |
35 | X0T | 0.9113 |
36 | TRP | 0.9112 |
37 | WA2 | 0.9107 |
38 | N0Z | 0.9099 |
39 | NPS | 0.9096 |
40 | DHC | 0.9096 |
41 | B61 | 0.9094 |
42 | EYJ | 0.9091 |
43 | H35 | 0.9087 |
44 | MPP | 0.9082 |
45 | ONZ | 0.9080 |
46 | GZV | 0.9074 |
47 | 4Z1 | 0.9072 |
48 | KYN | 0.9069 |
49 | E9S | 0.9069 |
50 | AH9 | 0.9067 |
51 | B5A | 0.9066 |
52 | ZW2 | 0.9062 |
53 | C9M | 0.9061 |
54 | CG | 0.9057 |
55 | T1N | 0.9052 |
56 | AX5 | 0.9052 |
57 | N18 | 0.9051 |
58 | PLP | 0.9048 |
59 | CHQ | 0.9048 |
60 | NIY | 0.9046 |
61 | FER | 0.9044 |
62 | 1Q4 | 0.9042 |
63 | 3XH | 0.9040 |
64 | 4BX | 0.9034 |
65 | AP6 | 0.9034 |
66 | G30 | 0.9032 |
67 | 2KU | 0.9029 |
68 | 92O | 0.9026 |
69 | D1G | 0.9017 |
70 | HHS | 0.9017 |
71 | 5WS | 0.9011 |
72 | 4FE | 0.9010 |
73 | 0J2 | 0.9007 |
74 | GJK | 0.9006 |
75 | PLR | 0.9006 |
76 | UN9 | 0.9002 |
77 | 3N1 | 0.9002 |
78 | CUH | 0.9001 |
79 | G6P | 0.9000 |
80 | 9BF | 0.8999 |
81 | EYY | 0.8990 |
82 | 4AU | 0.8986 |
83 | Q5M | 0.8984 |
84 | FSU | 0.8983 |
85 | 2LW | 0.8979 |
86 | BC3 | 0.8973 |
87 | DTE | 0.8963 |
88 | MD6 | 0.8956 |
89 | ND5 | 0.8956 |
90 | D9Z | 0.8955 |
91 | 6Q3 | 0.8954 |
92 | SYE | 0.8954 |
93 | PH2 | 0.8954 |
94 | OLU | 0.8953 |
95 | IXG | 0.8949 |
96 | AEY | 0.8943 |
97 | YE6 | 0.8939 |
98 | DBS | 0.8938 |
99 | QME | 0.8935 |
100 | 0V7 | 0.8934 |
101 | EYV | 0.8930 |
102 | EQA | 0.8929 |
103 | 3AK | 0.8929 |
104 | 4CN | 0.8925 |
105 | SCE | 0.8925 |
106 | N7I | 0.8922 |
107 | GJW | 0.8922 |
108 | IJ1 | 0.8920 |
109 | 0DF | 0.8920 |
110 | 2FX | 0.8919 |
111 | TCR | 0.8914 |
112 | PMP | 0.8912 |
113 | GXG | 0.8906 |
114 | CMG | 0.8904 |
115 | CTE | 0.8904 |
116 | 27K | 0.8902 |
117 | MBP | 0.8901 |
118 | IOP | 0.8901 |
119 | L21 | 0.8898 |
120 | C09 | 0.8898 |
121 | B52 | 0.8895 |
122 | PE2 | 0.8894 |
123 | HHR | 0.8894 |
124 | JXQ | 0.8893 |
125 | ZHA | 0.8892 |
126 | ZEZ | 0.8891 |
127 | M78 | 0.8891 |
128 | BHS | 0.8890 |
129 | XI7 | 0.8889 |
130 | GA2 | 0.8886 |
131 | GNW | 0.8882 |
132 | 3SU | 0.8882 |
133 | AX4 | 0.8878 |
134 | S8G | 0.8876 |
135 | 1AJ | 0.8875 |
136 | GHQ | 0.8873 |
137 | 0HY | 0.8870 |
138 | 5AD | 0.8869 |
139 | D2G | 0.8862 |
140 | N1E | 0.8861 |
141 | MUK | 0.8860 |
142 | 0FR | 0.8858 |
143 | DX2 | 0.8855 |
144 | D87 | 0.8855 |
145 | STV | 0.8855 |
146 | WDW | 0.8854 |
147 | 2L2 | 0.8854 |
148 | ZEC | 0.8853 |
149 | C4E | 0.8853 |
150 | AMR | 0.8852 |
151 | K74 | 0.8851 |
152 | D8Q | 0.8851 |
153 | 6J5 | 0.8851 |
154 | 5ER | 0.8847 |
155 | 9VQ | 0.8841 |
156 | ALJ | 0.8841 |
157 | DE7 | 0.8840 |
158 | HMZ | 0.8840 |
159 | HHV | 0.8840 |
160 | 536 | 0.8837 |
161 | JXK | 0.8837 |
162 | IEE | 0.8836 |
163 | FF2 | 0.8836 |
164 | EUH | 0.8835 |
165 | EAJ | 0.8832 |
166 | QUB | 0.8832 |
167 | TIA | 0.8831 |
168 | EV2 | 0.8828 |
169 | 531 | 0.8827 |
170 | 0OO | 0.8826 |
171 | 2L1 | 0.8825 |
172 | H4E | 0.8822 |
173 | 3VX | 0.8822 |
174 | CC5 | 0.8821 |
175 | 5S9 | 0.8820 |
176 | OA4 | 0.8819 |
177 | 78P | 0.8817 |
178 | MFZ | 0.8817 |
179 | Q0K | 0.8817 |
180 | 5XL | 0.8814 |
181 | D80 | 0.8812 |
182 | ALE | 0.8808 |
183 | XDE | 0.8808 |
184 | ARP | 0.8808 |
185 | EEK | 0.8807 |
186 | GB4 | 0.8805 |
187 | KU1 | 0.8804 |
188 | 22T | 0.8803 |
189 | BSA | 0.8802 |
190 | 535 | 0.8796 |
191 | KP2 | 0.8794 |
192 | BXS | 0.8792 |
193 | OCZ | 0.8789 |
194 | OA1 | 0.8789 |
195 | E6Q | 0.8789 |
196 | EXP | 0.8786 |
197 | IOS | 0.8782 |
198 | DTR | 0.8781 |
199 | GI4 | 0.8780 |
200 | P4T | 0.8780 |
201 | KMY | 0.8778 |
202 | 6L6 | 0.8775 |
203 | 657 | 0.8774 |
204 | DX6 | 0.8773 |
205 | NAR | 0.8769 |
206 | B2E | 0.8769 |
207 | 2QU | 0.8769 |
208 | KWV | 0.8767 |
209 | QBM | 0.8764 |
210 | 4I8 | 0.8764 |
211 | GI2 | 0.8762 |
212 | 2QV | 0.8759 |
213 | 0QA | 0.8759 |
214 | 6HP | 0.8754 |
215 | 6HO | 0.8754 |
216 | ASE | 0.8752 |
217 | ITW | 0.8752 |
218 | HWH | 0.8748 |
219 | M9K | 0.8747 |
220 | 12R | 0.8746 |
221 | N91 | 0.8741 |
222 | PIQ | 0.8740 |
223 | WV7 | 0.8739 |
224 | 4UM | 0.8737 |
225 | UN4 | 0.8735 |
226 | 7MX | 0.8734 |
227 | NPA | 0.8733 |
228 | X04 | 0.8733 |
229 | 96Z | 0.8733 |
230 | 5C1 | 0.8733 |
231 | JYT | 0.8733 |
232 | EXL | 0.8732 |
233 | GOE | 0.8730 |
234 | JVD | 0.8729 |
235 | 4R1 | 0.8729 |
236 | Z17 | 0.8728 |
237 | 3N0 | 0.8727 |
238 | ENG | 0.8727 |
239 | 8YH | 0.8726 |
240 | 00G | 0.8725 |
241 | 1XF | 0.8725 |
242 | AJ1 | 0.8723 |
243 | 0XR | 0.8722 |
244 | FY8 | 0.8721 |
245 | 1ZC | 0.8720 |
246 | R4E | 0.8714 |
247 | WCU | 0.8714 |
248 | TIZ | 0.8713 |
249 | JY2 | 0.8713 |
250 | NW1 | 0.8712 |
251 | BG6 | 0.8711 |
252 | 4AF | 0.8711 |
253 | LJ4 | 0.8710 |
254 | 5M2 | 0.8710 |
255 | 5O6 | 0.8710 |
256 | RVE | 0.8710 |
257 | 4NR | 0.8706 |
258 | MS0 | 0.8706 |
259 | JYE | 0.8706 |
260 | 36M | 0.8702 |
261 | J1K | 0.8702 |
262 | BQ2 | 0.8700 |
263 | 1XS | 0.8700 |
264 | 3IP | 0.8699 |
265 | FNT | 0.8697 |
266 | 3TC | 0.8696 |
267 | EAE | 0.8693 |
268 | 0LA | 0.8693 |
269 | YF3 | 0.8692 |
270 | YZ9 | 0.8688 |
271 | RKY | 0.8687 |
272 | AH6 | 0.8685 |
273 | PXP | 0.8685 |
274 | R7T | 0.8684 |
275 | 848 | 0.8683 |
276 | W23 | 0.8682 |
277 | 3IB | 0.8681 |
278 | EN1 | 0.8677 |
279 | 1SF | 0.8674 |
280 | NFZ | 0.8672 |
281 | EV3 | 0.8671 |
282 | 5GV | 0.8670 |
283 | EGR | 0.8669 |
284 | JXT | 0.8659 |
285 | GJG | 0.8657 |
286 | APS | 0.8657 |
287 | ZYV | 0.8654 |
288 | 4Z9 | 0.8652 |
289 | J38 | 0.8652 |
290 | 5E5 | 0.8651 |
291 | 1HR | 0.8650 |
292 | RNK | 0.8649 |
293 | RPN | 0.8648 |
294 | RZH | 0.8647 |
295 | 5WN | 0.8646 |
296 | B41 | 0.8646 |
297 | GB5 | 0.8645 |
298 | C0V | 0.8640 |
299 | 1QP | 0.8637 |
300 | 2P3 | 0.8637 |
301 | JF5 | 0.8637 |
302 | 9KZ | 0.8634 |
303 | LTN | 0.8633 |
304 | 5TO | 0.8629 |
305 | C0W | 0.8626 |
306 | 6MW | 0.8623 |
307 | PNP | 0.8619 |
308 | KWB | 0.8611 |
309 | JCQ | 0.8611 |
310 | AUG | 0.8609 |
311 | FT6 | 0.8606 |
312 | 5O5 | 0.8606 |
313 | 78U | 0.8605 |
314 | 6C5 | 0.8603 |
315 | NK5 | 0.8596 |
316 | 41L | 0.8592 |
317 | A7H | 0.8590 |
318 | YIH | 0.8586 |
319 | IQW | 0.8586 |
320 | M01 | 0.8584 |
321 | Q4G | 0.8579 |
322 | QNM | 0.8560 |
323 | XEV | 0.8560 |
324 | MDR | 0.8554 |
325 | 3IL | 0.8552 |
326 | D3G | 0.8538 |
327 | SQM | 0.8534 |
328 | KPV | 0.8531 |
329 | P2L | 0.8526 |
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |