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- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 9 families. | |||||
1 | 5TBT | - | CTN | C9 H13 N3 O5 | C1=CN(C(=O.... |
2 | 5TBU | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
3 | 5TBS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
4 | 3FB1 | - | R1P | C5 H11 O8 P | C([C@@H]1[.... |
5 | 3E9R | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
6 | 3E0Q | - | JFD | C4 H4 Br N3 O2 | C1(=C(NC(=.... |
7 | 3FNQ | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
8 | 3FAZ | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
9 | 3IEX | - | GMP | C10 H13 N5 O5 | c1nc2c(n1[.... |
10 | 3DJF | ic50 = 0.8 uM | BC3 | C12 H11 N5 O | c1cc(cnc1).... |
11 | 3F8W | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 2ON6 | Ki = 172 nM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
2 | 2A0Y | Ki = 900 pM | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
3 | 1RR6 | - | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
4 | 2A0X | Ki = 950 pM | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
5 | 3GB9 | - | A2F | C5 H4 F N5 | c1[nH]c2c(.... |
6 | 1RT9 | - | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
7 | 5UGF | - | IM5 | C12 H17 N5 O3 | c1c(c2c([n.... |
8 | 3BGS | Ki = 380 pM | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
9 | 1RSZ | - | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
10 | 2A0W | Ki = 270 pM | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
11 | 1B8O | Ki = 23 pM | IMH | C11 H14 N4 O4 | c1c(c2c([n.... |
12 | 1A9T | - | R1P | C5 H11 O8 P | C([C@@H]1[.... |
13 | 1VFN | Ki = 2.5 uM | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
14 | 2QPL | ic50 = 18.9 uM | BTY | C6 H7 N5 O | Cc1cc2n(n1.... |
15 | 2AI1 | ic50 = 300 nM | P1G | C12 H16 N5 O8 P | c1nc2c(n1[.... |
16 | 1B8N | Ki = 30 pM | IMG | C11 H15 N5 O4 | c1c(c2c([n.... |
17 | 1A9S | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
18 | 2AI3 | ic50 = 5000 nM | P2G | C11 H14 N5 O8 P | c1nc2c(n1[.... |
19 | 1LVU | Kd = 4.8 uM | 9PP | C9 H13 N6 O4 P | C[C@@H](Cn.... |
20 | 1A9P | - | 9DI | C11 H13 N3 O5 | c1c(c2c([n.... |
21 | 2AI2 | ic50 = 30 nM | P1D | C13 H16 N3 O8 P | c1c(c2c([n.... |
22 | 1V48 | Ki = 16 nM | HA1 | C10 H14 F2 N5 O4 P | c1nc2c(n1C.... |
23 | 1A9Q | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
24 | 3FUC | Kd = 190 pM | 9D9 | C11 H15 F2 N4 O4 P | c1c(c2c([n.... |
25 | 1A9R | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
26 | 1LV8 | Kd = 3.5 uM | 9PP | C9 H13 N6 O4 P | C[C@@H](Cn.... |
27 | 1FXU | - | GU7 | C10 H16 N6 O3 | c1nc2c(n1C.... |
28 | 5IFK | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
29 | 5TBT | - | CTN | C9 H13 N3 O5 | C1=CN(C(=O.... |
30 | 5TBU | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
31 | 5TBS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
32 | 4EAR | - | IM5 | C12 H17 N5 O3 | c1c(c2c([n.... |
33 | 5ETJ | Kd = 66 pM | IM5 | C12 H17 N5 O3 | c1c(c2c([n.... |
34 | 4EB8 | - | IM5 | C12 H17 N5 O3 | c1c(c2c([n.... |
35 | 2P4S | Ki = 0.31 nM | DIH | C12 H17 N4 O3 | c1c(c2c([n.... |
36 | 3FB1 | - | R1P | C5 H11 O8 P | C([C@@H]1[.... |
37 | 3E9R | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
38 | 3E0Q | - | JFD | C4 H4 Br N3 O2 | C1(=C(NC(=.... |
39 | 3FNQ | - | HPA | C5 H4 N4 O | c1[nH]c2c(.... |
40 | 3FAZ | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
41 | 3IEX | - | GMP | C10 H13 N5 O5 | c1nc2c(n1[.... |
42 | 3DJF | ic50 = 0.8 uM | BC3 | C12 H11 N5 O | c1cc(cnc1).... |
43 | 3F8W | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
44 | 1VMK | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | R1P | 1 | 1 |
2 | XGP | 0.852941 | 0.904762 |
3 | M1P | 0.852941 | 0.904762 |
4 | GL1 | 0.852941 | 0.904762 |
5 | G1P | 0.852941 | 0.904762 |
6 | RI2 | 0.609756 | 0.926829 |
7 | JV4 | 0.6 | 0.818182 |
8 | GFP | 0.571429 | 0.826087 |
9 | GP1 | 0.571429 | 0.76 |
10 | GN1 | 0.48 | 0.690909 |
11 | NG1 | 0.48 | 0.690909 |
12 | ALX | 0.465116 | 0.904762 |
13 | BNX | 0.465116 | 0.904762 |
14 | GYP | 0.439024 | 0.6 |
15 | AMG | 0.439024 | 0.6 |
16 | MBG | 0.439024 | 0.6 |
17 | MMA | 0.439024 | 0.6 |
18 | G16 | 0.4375 | 0.840909 |
19 | YO5 | 0.418605 | 0.8 |
20 | GPM | 0.418605 | 0.8 |
21 | BGC XGP | 0.418182 | 0.782609 |
22 | MAN IPD MAN | 0.415094 | 0.782609 |
23 | PPC | 0.411765 | 0.886364 |
24 | PRP | 0.411765 | 0.951219 |
25 | IPD MAN | 0.407407 | 0.818182 |
26 | GLC G6P | 0.403846 | 0.782609 |
27 | GMB | 0.403846 | 0.840909 |
28 | AHR FUB | 0.4 | 0.714286 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | VXX | 0.9256 |
2 | DA4 | 0.9239 |
3 | VNL | 0.9191 |
4 | NGT | 0.9164 |
5 | NGW | 0.9164 |
6 | NAG | 0.9158 |
7 | FLC | 0.9157 |
8 | YTX | 0.9152 |
9 | R20 | 0.9146 |
10 | MAJ | 0.9139 |
11 | GC3 | 0.9131 |
12 | 293 | 0.9129 |
13 | HQJ | 0.9125 |
14 | L5V | 0.9121 |
15 | 463 | 0.9095 |
16 | F31 | 0.9090 |
17 | DNF | 0.9089 |
18 | CIT | 0.9081 |
19 | IOS | 0.9081 |
20 | DER | 0.9080 |
21 | NGO | 0.9079 |
22 | AZM | 0.9074 |
23 | GNL | 0.9070 |
24 | 3HP | 0.9068 |
25 | 6DP | 0.9056 |
26 | 2O6 | 0.9039 |
27 | 0F9 | 0.9037 |
28 | DJN | 0.9036 |
29 | 0HN | 0.9033 |
30 | 1F1 | 0.9027 |
31 | 4TP | 0.9024 |
32 | QMS | 0.9019 |
33 | 0HO | 0.9013 |
34 | 0FA | 0.9010 |
35 | 4A5 | 0.9005 |
36 | IAC | 0.9004 |
37 | ONR | 0.9000 |
38 | 36E | 0.8994 |
39 | IFP | 0.8993 |
40 | 4FH | 0.8988 |
41 | ZON | 0.8986 |
42 | X0V | 0.8984 |
43 | TA6 | 0.8981 |
44 | 15N | 0.8970 |
45 | M4S | 0.8957 |
46 | 3NY | 0.8954 |
47 | NDG | 0.8953 |
48 | XYH | 0.8952 |
49 | IPD | 0.8951 |
50 | 2ZM | 0.8951 |
51 | JAW | 0.8944 |
52 | 8WO | 0.8944 |
53 | Z13 | 0.8939 |
54 | 1AL | 0.8938 |
55 | A2G | 0.8937 |
56 | 3A9 | 0.8934 |
57 | OMD | 0.8930 |
58 | F6P | 0.8929 |
59 | 6NT | 0.8928 |
60 | 3C4 | 0.8924 |
61 | SKF | 0.8918 |
62 | STT | 0.8914 |
63 | 6R8 | 0.8912 |
64 | EUE | 0.8909 |
65 | 0JD | 0.8908 |
66 | X1P | 0.8907 |
67 | 2AL | 0.8905 |
68 | 6TZ | 0.8904 |
69 | 4JC | 0.8902 |
70 | CKU | 0.8900 |
71 | C5A | 0.8900 |
72 | ASC | 0.8893 |
73 | PPT | 0.8892 |
74 | OVM | 0.8891 |
75 | AEH | 0.8891 |
76 | 40F | 0.8890 |
77 | 9BF | 0.8889 |
78 | DG2 | 0.8886 |
79 | SSC | 0.8883 |
80 | 5GT | 0.8879 |
81 | MZM | 0.8876 |
82 | UA5 | 0.8875 |
83 | F1X | 0.8874 |
84 | OW4 | 0.8873 |
85 | ABI | 0.8869 |
86 | 5FN | 0.8864 |
87 | P80 | 0.8862 |
88 | TT4 | 0.8862 |
89 | XCZ | 0.8861 |
90 | 6NI | 0.8860 |
91 | 3AL | 0.8857 |
92 | G4D | 0.8856 |
93 | OW7 | 0.8856 |
94 | XXG | 0.8852 |
95 | P9E | 0.8852 |
96 | JDN | 0.8851 |
97 | DXP | 0.8851 |
98 | OKM | 0.8850 |
99 | 7A3 | 0.8849 |
100 | 5SP | 0.8849 |
101 | 5HY | 0.8847 |
102 | SVD | 0.8841 |
103 | GDL | 0.8840 |
104 | TSU | 0.8838 |
105 | TNX | 0.8837 |
106 | S3P | 0.8835 |
107 | 3MB | 0.8833 |
108 | PRZ | 0.8829 |
109 | 2F6 | 0.8823 |
110 | FRU | 0.8822 |
111 | SYE | 0.8822 |
112 | ICO | 0.8821 |
113 | S0E | 0.8820 |
114 | GLY LEU | 0.8818 |
115 | DIG | 0.8818 |
116 | FUD | 0.8817 |
117 | 4NG | 0.8817 |
118 | EOL | 0.8814 |
119 | TRC | 0.8811 |
120 | JVA | 0.8804 |
121 | SKM | 0.8801 |
122 | 3BU | 0.8800 |
123 | PDC | 0.8800 |
124 | PD2 | 0.8800 |
125 | 14W | 0.8797 |
126 | P4B | 0.8794 |
127 | SOR | 0.8793 |
128 | M3Q | 0.8791 |
129 | AOS | 0.8789 |
130 | 5NI | 0.8789 |
131 | FX1 | 0.8786 |
132 | HJH | 0.8781 |
133 | 6KT | 0.8781 |
134 | ABF | 0.8779 |
135 | 4I8 | 0.8778 |
136 | A5P | 0.8774 |
137 | DI6 | 0.8769 |
138 | 97T | 0.8769 |
139 | AVI | 0.8768 |
140 | AN0 | 0.8766 |
141 | FBF | 0.8765 |
142 | D6G | 0.8763 |
143 | HSX | 0.8763 |
144 | TRP | 0.8762 |
145 | MNP | 0.8761 |
146 | ICT | 0.8761 |
147 | 2TQ | 0.8760 |
148 | CFA | 0.8757 |
149 | PA5 | 0.8756 |
150 | MP5 | 0.8753 |
151 | GLP | 0.8752 |
152 | EPR | 0.8752 |
153 | XX3 | 0.8751 |
154 | NPA | 0.8750 |
155 | BDP | 0.8745 |
156 | SAN | 0.8745 |
157 | 1X4 | 0.8741 |
158 | HQ9 | 0.8740 |
159 | CSN | 0.8739 |
160 | XQI | 0.8734 |
161 | NOK | 0.8733 |
162 | MJ2 | 0.8733 |
163 | TSR | 0.8731 |
164 | A13 | 0.8731 |
165 | DHK | 0.8730 |
166 | PPK | 0.8728 |
167 | NLG | 0.8727 |
168 | 7A2 | 0.8726 |
169 | H7Y | 0.8726 |
170 | NVU | 0.8722 |
171 | 5RP | 0.8721 |
172 | MS9 | 0.8721 |
173 | X1R | 0.8720 |
174 | FBS | 0.8718 |
175 | HMS | 0.8718 |
176 | 2HU | 0.8717 |
177 | RD4 | 0.8717 |
178 | 9KH | 0.8716 |
179 | 67X | 0.8716 |
180 | QUS | 0.8716 |
181 | 5XC | 0.8714 |
182 | ANN | 0.8710 |
183 | PHE | 0.8710 |
184 | IOP | 0.8709 |
185 | W81 | 0.8706 |
186 | SLS | 0.8705 |
187 | 2M5 | 0.8702 |
188 | C2Y | 0.8700 |
189 | AH8 | 0.8695 |
190 | GBN | 0.8694 |
191 | ZXD | 0.8694 |
192 | 1FD | 0.8694 |
193 | E1P | 0.8690 |
194 | 4AV | 0.8690 |
195 | NIG | 0.8689 |
196 | U7E | 0.8689 |
197 | LPK | 0.8687 |
198 | PNZ | 0.8687 |
199 | KJU | 0.8686 |
200 | P7Y | 0.8684 |
201 | FBW | 0.8684 |
202 | 5GU | 0.8683 |
203 | DEZ | 0.8682 |
204 | NLQ | 0.8681 |
205 | 54Z | 0.8679 |
206 | ES2 | 0.8679 |
207 | ISD | 0.8675 |
208 | AHC | 0.8675 |
209 | 9ZE | 0.8675 |
210 | 3LJ | 0.8674 |
211 | RES | 0.8673 |
212 | SEP | 0.8672 |
213 | HCA | 0.8670 |
214 | GCO | 0.8668 |
215 | N2I | 0.8663 |
216 | KBB | 0.8662 |
217 | 8ZE | 0.8660 |
218 | ENL | 0.8659 |
219 | JZA | 0.8654 |
220 | SRO | 0.8653 |
221 | BQ2 | 0.8651 |
222 | 5OB | 0.8649 |
223 | RP5 | 0.8649 |
224 | 3PO | 0.8648 |
225 | 2UZ | 0.8648 |
226 | 2FY | 0.8648 |
227 | TLM | 0.8647 |
228 | 4TU | 0.8646 |
229 | BOQ | 0.8644 |
230 | 4HM | 0.8644 |
231 | PQK | 0.8638 |
232 | BZ3 | 0.8638 |
233 | G6P | 0.8637 |
234 | M6P | 0.8637 |
235 | HIS | 0.8635 |
236 | 7O4 | 0.8634 |
237 | CWJ | 0.8633 |
238 | 8G0 | 0.8632 |
239 | QIC | 0.8630 |
240 | C53 | 0.8630 |
241 | TSA | 0.8629 |
242 | AVJ | 0.8628 |
243 | 7Q1 | 0.8626 |
244 | E4P | 0.8626 |
245 | GLU | 0.8625 |
246 | SF6 | 0.8622 |
247 | AES | 0.8622 |
248 | J9Q | 0.8620 |
249 | BHA | 0.8618 |
250 | 51R | 0.8617 |
251 | PMV | 0.8616 |
252 | 4JE | 0.8614 |
253 | 1P8 | 0.8611 |
254 | 88L | 0.8610 |
255 | I7A | 0.8608 |
256 | 61M | 0.8608 |
257 | DTR | 0.8608 |
258 | GLO | 0.8607 |
259 | S24 | 0.8606 |
260 | E1T | 0.8605 |
261 | PCS | 0.8605 |
262 | 1U5 | 0.8603 |
263 | 9YT | 0.8602 |
264 | KYN | 0.8601 |
265 | DII | 0.8600 |
266 | 52C | 0.8598 |
267 | LAO | 0.8598 |
268 | 3EB | 0.8595 |
269 | X8Z | 0.8594 |
270 | KPQ | 0.8594 |
271 | ODO | 0.8594 |
272 | TSS | 0.8592 |
273 | I2E | 0.8591 |
274 | BG6 | 0.8590 |
275 | FA0 | 0.8586 |
276 | I4D | 0.8581 |
277 | P84 | 0.8581 |
278 | 1DV | 0.8578 |
279 | 94W | 0.8578 |
280 | 0GZ | 0.8577 |
281 | OTD | 0.8574 |
282 | HHH | 0.8572 |
283 | AOR | 0.8571 |
284 | I3E | 0.8571 |
285 | A7N | 0.8568 |
286 | A3M | 0.8568 |
287 | GLC | 0.8562 |
288 | JB8 | 0.8561 |
289 | LFR | 0.8560 |
290 | K2Q | 0.8560 |
291 | DEW | 0.8559 |
292 | AVO | 0.8554 |
293 | PFL | 0.8554 |
294 | HPP | 0.8553 |
295 | KG1 | 0.8551 |
296 | 40H | 0.8550 |
297 | Z5P | 0.8550 |
298 | YF3 | 0.8549 |
299 | DDU | 0.8543 |
300 | IFL | 0.8542 |
301 | 4NM | 0.8542 |
302 | 5CU | 0.8542 |
303 | EN1 | 0.8540 |
304 | LR5 | 0.8529 |
305 | A7H | 0.8529 |
306 | 5NU | 0.8514 |
This union binding pocket(no: 1) in the query (biounit: 3djf.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5F7J | ADE | 33.4375 |
This union binding pocket(no: 2) in the query (biounit: 3djf.bio1) has 25 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3djf.bio1) has 23 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |