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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 1 families. | |||||
1 | 1XQD | Kd = 0.07 mM | DND | C21 H27 N6 O15 P2 | c1cc(c[n+].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 14 families. | |||||
1 | 3A50 | - | VD3 | C27 H44 O | CC(C)CCC[C.... |
2 | 3A51 | - | VDY | C27 H44 O2 | C[C@H](CCC.... |
3 | 5FOI | Kd = 1 nM | MY8 | C29 H49 N O6 | CC[C@@H]1[.... |
4 | 5GWE | Kd = 62 uM | GWM | C7 H9 O4 P | Cc1ccc(cc1.... |
5 | 5XJN | - | 88L | C8 H11 O4 P | CCc1ccc(cc.... |
6 | 4OQR | Kd = 29.3 uM | 2UO | C23 H34 O5 | CC[C@H](C).... |
7 | 4UBS | Kd = 65 uM | DIF | C14 H11 Cl2 N O2 | c1ccc(c(c1.... |
8 | 5L1O | Kd = 7.2 uM | 7PF | C15 H18 O5 | CC1(C[C@H].... |
9 | 5L1U | Kd = 340 uM | 7PF | C15 H18 O5 | CC1(C[C@H].... |
10 | 5L1S | Kd = 160 uM | 7PF | C15 H18 O5 | CC1(C[C@H].... |
11 | 5L1V | Kd = 43 uM | 7PF | C15 H18 O5 | CC1(C[C@H].... |
12 | 5L1Q | Kd = 170 uM | 7DF | C15 H20 O5 | CC1(C[C@H].... |
13 | 5L1P | - | 7PT | C15 H16 O5 | C[C@H]1[C@.... |
14 | 2NZ5 | Kd = 10.5 uM | 226 | C10 H8 O5 | c1c(cc(c2c.... |
15 | 5IT1 | - | 2OH | C15 H16 O2 | CC(C)(c1cc.... |
16 | 2WI9 | Kd = 309 uM | 1D2 | C20 H39 N O3 | C[C@@H]1C[.... |
17 | 2VZM | Kd = 171.9 uM | NRB | C28 H47 N O7 | CC[C@@H]1[.... |
18 | 4B7S | Kd = 81 uM | QLE | C22 H37 N O5 | CC[C@@H]1[.... |
19 | 3ZK5 | Kd = 118 uM | Z18 | C21 H35 N O5 | CC[C@@H]1[.... |
20 | 5X7E | - | 7ZU | C28 H44 O3 | C[C@H](/C=.... |
21 | 2ZBZ | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
22 | 3CV9 | - | VDX | C27 H44 O3 | C[C@H](CCC.... |
23 | 2XBK | Kd = 4 uM | XBK | C33 H47 N O12 | C[C@@H]1CC.... |
24 | 6ZI7 | - | QR8 | C20 H36 O6 | C[C@H]1C[C.... |
25 | 6ZHZ | - | QR8 | C20 H36 O6 | C[C@H]1C[C.... |
26 | 6ZI3 | - | DEB | C21 H38 O6 | CC[C@@H]1[.... |
27 | 6M4P | - | F4O | C40 H53 N O14 | Cc1c2c(c3c.... |
28 | 1Z8Q | - | DEB | C21 H38 O6 | CC[C@@H]1[.... |
29 | 1Z8P | - | DEB | C21 H38 O6 | CC[C@@H]1[.... |
30 | 1JIN | - | KTN | C26 H28 Cl2 N4 O4 | CC(=O)N1CC.... |
31 | 1JIO | - | DEB | C21 H38 O6 | CC[C@@H]1[.... |
32 | 1Z8O | - | DEB | C21 H38 O6 | CC[C@@H]1[.... |
33 | 1S1F | - | PIM | C9 H8 N2 | c1ccc(cc1).... |
34 | 2D09 | Kd = 7.3 uM | FLV | C10 H6 O5 | c1c(cc(c2c.... |
35 | 1T93 | - | FLV | C10 H6 O5 | c1c(cc(c2c.... |
36 | 2D0E | Kd = 43 uM | NQ | C10 H6 O3 | c1ccc2c(c1.... |
37 | 1XQD | Kd = 0.07 mM | DND | C21 H27 N6 O15 P2 | c1cc(c[n+].... |
38 | 6GK6 | Kd = 2.1 uM | MYR | C14 H28 O2 | CCCCCCCCCC.... |
39 | 5L91 | Kd = 91 uM | C0R | C21 H30 O4 | C[C@]12CCC.... |
40 | 5L94 | Kd = 105 uM | TES | C19 H28 O2 | C[C@]12CC[.... |
41 | 4AW3 | - | MYV | C37 H61 N O12 | CC[C@@H]1[.... |
42 | 2Y5N | - | MYV | C37 H61 N O12 | CC[C@@H]1[.... |
43 | 3ZSN | - | MIV | C37 H61 N O11 | CC[C@@H]1[.... |
44 | 2Y98 | - | MIV | C37 H61 N O11 | CC[C@@H]1[.... |
45 | 2Y5Z | - | ZM3 | C36 H59 N O11 | CC[C@@H]1[.... |
46 | 2YCA | - | ZM3 | C36 H59 N O11 | CC[C@@H]1[.... |
47 | 2Y46 | - | MIV | C37 H61 N O11 | CC[C@@H]1[.... |
48 | 3WVS | - | RRM | C32 H48 O7 | CCCC[C@H]1.... |
49 | 6TO2 | Kd = 20 nM | NQ8 | C19 H30 O | C[C@@]12CC.... |
50 | 4J6C | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
51 | 4JBT | - | ASD | C19 H26 O2 | C[C@]12CCC.... |
52 | 4J6B | - | PLO | C21 H32 O2 | CC(=O)[C@H.... |
53 | 4J6D | - | TES | C19 H28 O2 | C[C@]12CC[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DND | 1 | 1 |
2 | NAD | 0.765766 | 0.972603 |
3 | A3D | 0.752212 | 0.959459 |
4 | NAD TDB | 0.727273 | 0.958904 |
5 | NAD IBO | 0.727273 | 0.958904 |
6 | AMP NAD | 0.689655 | 0.972603 |
7 | A2D | 0.659574 | 0.958904 |
8 | CNA | 0.644068 | 0.972973 |
9 | BA3 | 0.628866 | 0.958904 |
10 | AP5 | 0.622449 | 0.958904 |
11 | B4P | 0.622449 | 0.958904 |
12 | NHD | 0.619835 | 0.945946 |
13 | ZID | 0.619048 | 0.959459 |
14 | NAP | 0.619048 | 0.959459 |
15 | AR6 | 0.613861 | 0.958904 |
16 | APR | 0.613861 | 0.958904 |
17 | NAQ | 0.611111 | 0.910256 |
18 | NA0 | 0.609375 | 0.946667 |
19 | ADP | 0.606061 | 0.932432 |
20 | ATP | 0.60396 | 0.932432 |
21 | KG4 | 0.60396 | 0.959459 |
22 | HEJ | 0.60396 | 0.932432 |
23 | NAE | 0.603175 | 0.934211 |
24 | TAP | 0.601562 | 0.897436 |
25 | AT4 | 0.6 | 0.896104 |
26 | AN2 | 0.6 | 0.92 |
27 | AQP | 0.598039 | 0.932432 |
28 | 5FA | 0.598039 | 0.932432 |
29 | NFD | 0.596774 | 0.922078 |
30 | 8ID | 0.596639 | 0.923077 |
31 | M33 | 0.594059 | 0.92 |
32 | CA0 | 0.594059 | 0.959459 |
33 | OOB | 0.592593 | 0.972603 |
34 | AGS | 0.592233 | 0.884615 |
35 | AD9 | 0.592233 | 0.907895 |
36 | N01 | 0.592 | 0.945946 |
37 | OAD | 0.590909 | 0.959459 |
38 | ACP | 0.588235 | 0.907895 |
39 | A1R | 0.587156 | 0.873418 |
40 | DQV | 0.581197 | 0.972603 |
41 | 3OD | 0.580357 | 0.959459 |
42 | NDE | 0.578947 | 0.946667 |
43 | HQG | 0.574074 | 0.945946 |
44 | A3R | 0.572727 | 0.873418 |
45 | WAQ | 0.571429 | 0.897436 |
46 | NDC | 0.57037 | 0.910256 |
47 | A22 | 0.568807 | 0.945946 |
48 | 8LQ | 0.568807 | 0.921053 |
49 | 00A | 0.567568 | 0.922078 |
50 | DLL | 0.567568 | 0.972603 |
51 | JNT | 0.567568 | 0.907895 |
52 | ANP | 0.566038 | 0.907895 |
53 | ACQ | 0.566038 | 0.907895 |
54 | ADX | 0.563107 | 0.841463 |
55 | 9X8 | 0.5625 | 0.909091 |
56 | AMP | 0.561224 | 0.905405 |
57 | A | 0.561224 | 0.905405 |
58 | NGD | 0.560976 | 0.923077 |
59 | 5AL | 0.560748 | 0.945946 |
60 | 8LE | 0.560748 | 0.909091 |
61 | 45A | 0.56 | 0.881579 |
62 | ABM | 0.56 | 0.881579 |
63 | NJP | 0.56 | 0.96 |
64 | 50T | 0.557692 | 0.894737 |
65 | ATF | 0.555556 | 0.896104 |
66 | QA7 | 0.554545 | 0.909091 |
67 | PRX | 0.552381 | 0.858974 |
68 | NAJ | 0.552 | 0.945946 |
69 | 6YZ | 0.550459 | 0.907895 |
70 | SRP | 0.550459 | 0.921053 |
71 | 8LH | 0.550459 | 0.921053 |
72 | 3UK | 0.548673 | 0.959459 |
73 | V2G | 0.546296 | 0.886076 |
74 | AMO | 0.544643 | 0.946667 |
75 | 4AD | 0.544643 | 0.96 |
76 | ADQ | 0.544643 | 0.959459 |
77 | B5V | 0.54386 | 0.946667 |
78 | 9SN | 0.543103 | 0.910256 |
79 | NAX | 0.540984 | 0.8875 |
80 | AMP MG | 0.54 | 0.917808 |
81 | FYA | 0.53913 | 0.894737 |
82 | 1ZZ | 0.53913 | 0.853659 |
83 | B5M | 0.538462 | 0.934211 |
84 | SON | 0.538462 | 0.921053 |
85 | FA5 | 0.538462 | 0.946667 |
86 | GAP | 0.537037 | 0.933333 |
87 | TXE | 0.536585 | 0.922078 |
88 | 8QN | 0.535714 | 0.945946 |
89 | F2R | 0.535433 | 0.855422 |
90 | A12 | 0.533981 | 0.896104 |
91 | AP2 | 0.533981 | 0.896104 |
92 | 9JJ | 0.533784 | 0.9 |
93 | 48N | 0.532787 | 0.910256 |
94 | PAJ | 0.530973 | 0.898734 |
95 | PR8 | 0.530435 | 0.864198 |
96 | NCN | 0.53 | 0.808219 |
97 | 6V0 | 0.528455 | 0.910256 |
98 | NAI | 0.528455 | 0.922078 |
99 | TXD | 0.528455 | 0.922078 |
100 | AHX | 0.526316 | 0.886076 |
101 | TXA | 0.525862 | 0.946667 |
102 | BIS | 0.525862 | 0.873418 |
103 | KMQ | 0.525424 | 0.921053 |
104 | G3A | 0.525 | 0.910256 |
105 | SRA | 0.524752 | 0.858974 |
106 | OMR | 0.524194 | 0.865854 |
107 | ADP BEF | 0.52381 | 0.931507 |
108 | ADP MG | 0.52381 | 0.931507 |
109 | APC | 0.523364 | 0.896104 |
110 | TAT | 0.522936 | 0.896104 |
111 | T99 | 0.522936 | 0.896104 |
112 | 25L | 0.521368 | 0.945946 |
113 | G5P | 0.520661 | 0.910256 |
114 | L3W | 0.52 | 0.921053 |
115 | AU1 | 0.518868 | 0.907895 |
116 | LAD | 0.517241 | 0.875 |
117 | ME8 | 0.512821 | 0.853659 |
118 | PTJ | 0.512821 | 0.886076 |
119 | NB8 | 0.512821 | 0.910256 |
120 | B5Y | 0.512605 | 0.934211 |
121 | LAQ | 0.512195 | 0.853659 |
122 | 80F | 0.51145 | 0.878049 |
123 | 9ZA | 0.508772 | 0.897436 |
124 | 5SV | 0.508772 | 0.817073 |
125 | 9ZD | 0.508772 | 0.897436 |
126 | OZV | 0.508772 | 0.932432 |
127 | 25A | 0.508772 | 0.932432 |
128 | 139 | 0.507812 | 0.8875 |
129 | ATP MG | 0.504587 | 0.931507 |
130 | ADV | 0.504587 | 0.921053 |
131 | APC MG | 0.504587 | 0.906667 |
132 | ADP PO3 | 0.504587 | 0.931507 |
133 | RBY | 0.504587 | 0.921053 |
134 | GTA | 0.504065 | 0.9 |
135 | NDO | 0.503704 | 0.933333 |
136 | EAD | 0.50365 | 0.8875 |
137 | TYM | 0.5 | 0.946667 |
138 | BEF ADP | 0.5 | 0.906667 |
139 | IOT | 0.5 | 0.823529 |
140 | DAL AMP | 0.5 | 0.945946 |
141 | ALF ADP | 0.5 | 0.860759 |
142 | VO4 ADP | 0.5 | 0.907895 |
143 | ANP MG | 0.5 | 0.92 |
144 | NAD BBN | 0.5 | 0.878049 |
145 | T5A | 0.496124 | 0.855422 |
146 | AP0 | 0.496063 | 0.886076 |
147 | AFH | 0.495935 | 0.898734 |
148 | 4UU | 0.495935 | 0.934211 |
149 | XAH | 0.495868 | 0.831325 |
150 | NAD CJ3 | 0.493243 | 0.847059 |
151 | A4P | 0.492188 | 0.835294 |
152 | UP5 | 0.492063 | 0.934211 |
153 | 4UV | 0.491803 | 0.934211 |
154 | MAP | 0.486957 | 0.884615 |
155 | COD | 0.484848 | 0.804598 |
156 | ADJ | 0.484615 | 0.865854 |
157 | GA7 | 0.483871 | 0.896104 |
158 | DZD | 0.481203 | 0.898734 |
159 | BT5 | 0.481203 | 0.823529 |
160 | 4UW | 0.480315 | 0.898734 |
161 | M24 | 0.477941 | 0.8875 |
162 | AOC | 0.47619 | 0.789474 |
163 | 4TC | 0.472868 | 0.910256 |
164 | YLP | 0.472441 | 0.833333 |
165 | 7MD | 0.472 | 0.876543 |
166 | NBP | 0.471429 | 0.898734 |
167 | LMS | 0.471154 | 0.797619 |
168 | MYR AMP | 0.471074 | 0.853659 |
169 | V47 | 0.469565 | 0.824324 |
170 | P1H | 0.468531 | 0.865854 |
171 | AMP DBH | 0.467742 | 0.933333 |
172 | ODP | 0.466165 | 0.923077 |
173 | DSZ | 0.466102 | 0.813953 |
174 | A2R | 0.465517 | 0.945946 |
175 | NAD NDT | 0.464968 | 0.739583 |
176 | PAP | 0.464286 | 0.918919 |
177 | ATP A | 0.463415 | 0.945205 |
178 | ATP A A A | 0.463415 | 0.945205 |
179 | NAJ PZO | 0.463235 | 0.886076 |
180 | YLA | 0.462121 | 0.833333 |
181 | YLB | 0.461538 | 0.833333 |
182 | YLC | 0.461538 | 0.853659 |
183 | 8X1 | 0.461538 | 0.747253 |
184 | NMN | 0.461538 | 0.851351 |
185 | ARG AMP | 0.460317 | 0.843373 |
186 | G5A | 0.460177 | 0.772727 |
187 | 5AS | 0.458716 | 0.752809 |
188 | ADP BMA | 0.458333 | 0.959459 |
189 | NA7 | 0.458333 | 0.896104 |
190 | AVV | 0.457627 | 0.8625 |
191 | 2A5 | 0.455357 | 0.858974 |
192 | P5A | 0.454545 | 0.73913 |
193 | VMS | 0.452991 | 0.781609 |
194 | 54H | 0.452991 | 0.781609 |
195 | A7R | 0.452381 | 0.858974 |
196 | ATR | 0.451327 | 0.905405 |
197 | 7D4 | 0.45045 | 0.846154 |
198 | ITT | 0.45045 | 0.88 |
199 | UPA | 0.450382 | 0.922078 |
200 | LPA AMP | 0.449612 | 0.853659 |
201 | TSB | 0.449153 | 0.811765 |
202 | A5A | 0.448276 | 0.8 |
203 | AYB | 0.447761 | 0.823529 |
204 | HFD | 0.447368 | 0.884615 |
205 | JSQ | 0.447368 | 0.884615 |
206 | TAD | 0.445312 | 0.875 |
207 | SSA | 0.444444 | 0.793103 |
208 | 6FA | 0.442953 | 0.855422 |
209 | D4F | 0.442857 | 0.876543 |
210 | ALF ADP 3PG | 0.442748 | 0.875 |
211 | GSU | 0.442623 | 0.793103 |
212 | FB0 | 0.442177 | 0.777778 |
213 | AHZ | 0.44186 | 0.853659 |
214 | NSS | 0.441667 | 0.813953 |
215 | BTX | 0.441176 | 0.811765 |
216 | 0WD | 0.441176 | 0.910256 |
217 | 52H | 0.440678 | 0.772727 |
218 | 7D3 | 0.440367 | 0.846154 |
219 | 5CD | 0.44 | 0.773333 |
220 | 8PZ | 0.44 | 0.813953 |
221 | 6AD | 0.439655 | 0.851852 |
222 | 7MC | 0.439394 | 0.855422 |
223 | 9K8 | 0.439024 | 0.747253 |
224 | JB6 | 0.439024 | 0.873418 |
225 | RAB | 0.438776 | 0.810811 |
226 | ADN | 0.438776 | 0.810811 |
227 | XYA | 0.438776 | 0.810811 |
228 | NVA LMS | 0.438017 | 0.766667 |
229 | 53H | 0.436975 | 0.772727 |
230 | 5CA | 0.436975 | 0.793103 |
231 | N0B | 0.43662 | 0.855422 |
232 | YSA | 0.436508 | 0.793103 |
233 | A3P | 0.436364 | 0.905405 |
234 | FDA | 0.436242 | 0.825581 |
235 | YLY | 0.435714 | 0.823529 |
236 | LEU LMS | 0.434426 | 0.764045 |
237 | 4YB | 0.434109 | 0.795455 |
238 | H1Q | 0.433628 | 0.893333 |
239 | AF3 ADP 3PG | 0.431818 | 0.875 |
240 | 3AT | 0.431034 | 0.906667 |
241 | 5N5 | 0.43 | 0.786667 |
242 | LSS | 0.429752 | 0.755556 |
243 | NPW | 0.42963 | 0.876543 |
244 | NAJ PYZ | 0.429577 | 0.843373 |
245 | FAS | 0.427632 | 0.865854 |
246 | SFD | 0.427632 | 0.747368 |
247 | FAD | 0.427632 | 0.865854 |
248 | KOY | 0.427481 | 0.842105 |
249 | PPS | 0.42735 | 0.819277 |
250 | EP4 | 0.427184 | 0.725 |
251 | AR6 AR6 | 0.426357 | 0.958904 |
252 | FNK | 0.425806 | 0.797753 |
253 | A4D | 0.425743 | 0.786667 |
254 | B1U | 0.425197 | 0.769231 |
255 | DTA | 0.423077 | 0.779221 |
256 | P5F | 0.42236 | 0.858824 |
257 | CUU | 0.421053 | 0.906667 |
258 | 649 | 0.421053 | 0.758242 |
259 | WSA | 0.421053 | 0.802326 |
260 | 5X8 | 0.421053 | 0.779221 |
261 | 3AM | 0.420561 | 0.866667 |
262 | 4TA | 0.42029 | 0.843373 |
263 | J4G | 0.419355 | 0.909091 |
264 | KAA | 0.419355 | 0.747253 |
265 | NDP | 0.419118 | 0.910256 |
266 | MTA | 0.419048 | 0.74359 |
267 | F2N | 0.417178 | 0.806818 |
268 | NO7 | 0.416667 | 0.871795 |
269 | TXP | 0.416058 | 0.910256 |
270 | NZQ | 0.416058 | 0.898734 |
271 | 7D5 | 0.415094 | 0.820513 |
272 | ARU | 0.414634 | 0.807229 |
273 | 6RE | 0.412844 | 0.731707 |
274 | AV2 | 0.411765 | 0.857143 |
275 | 3DH | 0.411215 | 0.74359 |
276 | A2P | 0.410714 | 0.891892 |
277 | QXP | 0.409836 | 0.77907 |
278 | M2T | 0.409524 | 0.728395 |
279 | SFG | 0.408696 | 0.766234 |
280 | R2V | 0.408 | 0.77907 |
281 | 62F | 0.407643 | 0.853659 |
282 | 8Q2 | 0.407407 | 0.786517 |
283 | 38V | 0.406897 | 0.876543 |
284 | DTP | 0.40678 | 0.846154 |
285 | FA9 | 0.406061 | 0.855422 |
286 | PUA | 0.405594 | 0.875 |
287 | J7C | 0.405405 | 0.719512 |
288 | A3N | 0.405405 | 0.75641 |
289 | FAY | 0.405063 | 0.876543 |
290 | DG1 | 0.40411 | 0.910256 |
291 | 1DG | 0.40411 | 0.910256 |
292 | ZAS | 0.40367 | 0.759494 |
293 | RFL | 0.402516 | 0.835294 |
294 | A5D | 0.401709 | 0.779221 |
295 | SA8 | 0.401709 | 0.722892 |
296 | CMX | 0.401361 | 0.816092 |
297 | SCO | 0.401361 | 0.816092 |
298 | FAJ | 0.401198 | 0.845238 |
299 | XNP | 0.4 | 0.864198 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 1xqd.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |