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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 14 families. | |||||
1 | 6NRG | ic50 = 56 nM | KYY | C17 H12 F N5 O3 | c1cc2c(c(o.... |
2 | 6NRJ | ic50 = 36 nM | KYJ | C26 H20 N4 O4 | c1ccc2c(c1.... |
3 | 6NRI | ic50 = 27 nM | KYM | C25 H21 N5 O4 | c1cc2c(c(c.... |
4 | 6NTU | - | GLC FRU | n/a | n/a |
5 | 6NRF | ic50 = 18 nM | KYV | C28 H25 N5 O4 | c1ccc2c(c1.... |
6 | 6NRH | ic50 = 55 nM | KYP | C25 H23 N5 O4 | c1cc2c(c(o.... |
7 | 6BHV | Kd = 5.87 uM | DQV | C22 H28 N6 O14 P2 | c1cc(cc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 9 families. | |||||
1 | 5XSU | Kd = 180 nM | 8E3 | C15 H13 F N4 O2 | c1c(cc2c(c.... |
2 | 4R6E | ic50 = 132 nM | 3JD | C19 H20 N4 O | c1cc2cn(nc.... |
3 | 4ZZZ | Kd = 0.087 uM | FSU | C13 H16 N2 O3 | COCCCN1Cc2.... |
4 | 5XSR | Kd = 0.000000064 M | 8EC | C15 H13 F N4 O S | c1c(cc2c(c.... |
5 | 6VKK | - | RPB | C19 H18 F N3 O | CNCc1ccc(c.... |
6 | 3GJW | Ki = 0.005 uM | GJW | C16 H17 N3 O | c1cc2n(c1).... |
7 | 4L6S | Kd = 0.003 uM | 1WQ | C21 H21 Cl N2 O2 | C[C@H]1C(=.... |
8 | 4HHY | ic50 = 1.92 nM | 15R | C33 H30 F N5 O4 | c1ccc2c(c1.... |
9 | 4UND | - | 2YQ | C19 H14 F2 N6 O | Cn1c(ncn1).... |
10 | 5XST | ic50 = 27 nM | 8E6 | C15 H13 F N4 O S | c1c(cc2c(c.... |
11 | 3L3L | Ki = 33 nM | L3L | C14 H17 N3 O2 | c1cc2c(c(c.... |
12 | 4PJT | ic50 = 0.57 nM | 2YQ | C19 H14 F2 N6 O | Cn1c(ncn1).... |
13 | 3L3M | Ki = 0.006 uM | A92 | C19 H19 F N4 O | c1cc(c2c(c.... |
14 | 6XVW | - | O3H | C19 H21 N5 O S | c1ccc2c(c1.... |
15 | 4TVJ | ic50 = 251 nM | 09L | C24 H23 F N4 O3 | c1ccc2c(c1.... |
16 | 4ZZY | Kd = 1.389 uM | D7N | C20 H24 F3 N3 O2 | c1c(cc(c2c.... |
17 | 4PJV | - | 2YQ | C19 H14 F2 N6 O | Cn1c(ncn1).... |
18 | 3KCZ | - | 3AB | C7 H8 N2 O | c1cc(cc(c1.... |
19 | 3KJD | Kd = 2.9 nM | 78P | C13 H16 N4 O | C[C@@]1(CC.... |
20 | 4ZZX | Kd = 0.125 uM | FSU | C13 H16 N2 O3 | COCCCN1Cc2.... |
21 | 3C4H | Kd = 2 uM | DRL | C8 H10 N2 O S | CC1=NC2=C(.... |
22 | 4L7P | - | M95 | C20 H19 N3 O3 | c1ccc(cc1).... |
23 | 4L7L | - | 1VA | C20 H21 N3 O3 | c1ccc(cc1).... |
24 | 4L7N | - | 1VB | C19 H20 N4 O4 S | C[C@@H](c1.... |
25 | 4L7R | - | M00 | C15 H19 N3 O3 | CC[C@@H](C.... |
26 | 4L6Z | - | 1DC | C18 H18 N4 O2 | C[C@@H](c1.... |
27 | 3FHB | Kd > 2 uM | GAB | C7 H7 N O2 | c1cc(cc(c1.... |
28 | 4L70 | - | 1V9 | C20 H21 N3 O2 | CC[C@@H](c.... |
29 | 4GV4 | ic50 = 0.89 uM | MEJ | C19 H19 N3 O2 | C[C@@H](c1.... |
30 | 4GV0 | ic50 = 1.3 uM | 8ME | C18 H18 N4 O2 | C[C@@H](c1.... |
31 | 4L7O | - | 1VD | C22 H21 N5 O2 | C[C@@H](c1.... |
32 | 4GV2 | - | 5ME | C18 H18 N4 O2 | C[C@H](c1c.... |
33 | 6NRG | ic50 = 56 nM | KYY | C17 H12 F N5 O3 | c1cc2c(c(o.... |
34 | 6NRJ | ic50 = 36 nM | KYJ | C26 H20 N4 O4 | c1ccc2c(c1.... |
35 | 6NRI | ic50 = 27 nM | KYM | C25 H21 N5 O4 | c1cc2c(c(c.... |
36 | 6NTU | - | GLC FRU | n/a | n/a |
37 | 6NRF | ic50 = 18 nM | KYV | C28 H25 N5 O4 | c1ccc2c(c1.... |
38 | 6NRH | ic50 = 55 nM | KYP | C25 H23 N5 O4 | c1cc2c(c(o.... |
39 | 6BHV | Kd = 5.87 uM | DQV | C22 H28 N6 O14 P2 | c1cc(cc(c1.... |
40 | 2PAX | ic50 = 0.18 uM | 4AN | C12 H8 N2 O2 | c1cc2c(ccc.... |
41 | 3PAX | ic50 = 10 uM | 3MB | C8 H9 N O2 | COc1cccc(c.... |
42 | 1EFY | Ki = 6 nM | BZC | C15 H13 N3 O2 | COc1cccc(c.... |
43 | 1PAX | - | DHQ | C10 H11 N O | Cc1cccc2c1.... |
44 | 6I8T | - | H7Z | C21 H29 N3 O2 | C[C@@H]1c2.... |
45 | 6I8M | - | H7W | C21 H29 N3 O2 | C[C@H]1c2c.... |
46 | 1A26 | - | CNA | C22 H30 N7 O13 P2 | c1cc(c[n+].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DQV | 1 | 1 |
2 | A2D | 0.681319 | 0.985915 |
3 | APR | 0.649485 | 0.958333 |
4 | AR6 | 0.649485 | 0.958333 |
5 | BA3 | 0.648936 | 0.985915 |
6 | B4P | 0.642105 | 0.985915 |
7 | AP5 | 0.642105 | 0.985915 |
8 | M33 | 0.628866 | 0.945205 |
9 | ADP | 0.625 | 0.958333 |
10 | HEJ | 0.622449 | 0.958333 |
11 | ATP | 0.622449 | 0.958333 |
12 | AT4 | 0.618557 | 0.92 |
13 | AN2 | 0.618557 | 0.945205 |
14 | AQP | 0.616162 | 0.958333 |
15 | 5FA | 0.616162 | 0.958333 |
16 | CA0 | 0.612245 | 0.958904 |
17 | 3OD | 0.611111 | 0.958904 |
18 | AGS | 0.61 | 0.907895 |
19 | AD9 | 0.61 | 0.932432 |
20 | OOB | 0.609524 | 0.972222 |
21 | ACP | 0.606061 | 0.932432 |
22 | KG4 | 0.606061 | 0.958904 |
23 | 8LQ | 0.6 | 0.92 |
24 | OAD | 0.592593 | 0.958904 |
25 | 5AL | 0.592233 | 0.945205 |
26 | CNA | 0.591667 | 0.972603 |
27 | HQG | 0.590476 | 0.945205 |
28 | A1R | 0.588785 | 0.896104 |
29 | QA7 | 0.584906 | 0.907895 |
30 | A22 | 0.584906 | 0.972222 |
31 | PRX | 0.584158 | 0.881579 |
32 | 00A | 0.583333 | 0.921053 |
33 | ACQ | 0.582524 | 0.932432 |
34 | ANP | 0.582524 | 0.932432 |
35 | DND | 0.581197 | 0.972603 |
36 | NAX | 0.581197 | 0.910256 |
37 | 8LH | 0.580952 | 0.92 |
38 | SRP | 0.580952 | 0.92 |
39 | ADX | 0.58 | 0.8625 |
40 | A | 0.578947 | 0.930556 |
41 | AMP | 0.578947 | 0.930556 |
42 | 9X8 | 0.577982 | 0.907895 |
43 | 3UK | 0.577982 | 0.958904 |
44 | ABM | 0.57732 | 0.905405 |
45 | 45A | 0.57732 | 0.905405 |
46 | 8LE | 0.576923 | 0.907895 |
47 | 50T | 0.574257 | 0.918919 |
48 | A3R | 0.574074 | 0.896104 |
49 | AMP MG | 0.572917 | 0.916667 |
50 | B5V | 0.572727 | 0.945946 |
51 | ATF | 0.571429 | 0.92 |
52 | 9SN | 0.571429 | 0.909091 |
53 | DLL | 0.568807 | 0.972222 |
54 | JNT | 0.568807 | 0.932432 |
55 | B5M | 0.566372 | 0.933333 |
56 | 6YZ | 0.566038 | 0.932432 |
57 | 8QN | 0.564815 | 0.945205 |
58 | DZD | 0.564516 | 0.922078 |
59 | ADQ | 0.559633 | 0.958904 |
60 | 4AD | 0.559633 | 0.933333 |
61 | PAJ | 0.559633 | 0.897436 |
62 | PR8 | 0.558559 | 0.8625 |
63 | WAQ | 0.558559 | 0.896104 |
64 | AHX | 0.554545 | 0.909091 |
65 | TXA | 0.553571 | 0.945946 |
66 | KMQ | 0.552632 | 0.92 |
67 | TAT | 0.552381 | 0.92 |
68 | T99 | 0.552381 | 0.92 |
69 | OZV | 0.550459 | 0.958333 |
70 | A12 | 0.55 | 0.92 |
71 | AP2 | 0.55 | 0.92 |
72 | 48N | 0.546219 | 0.909091 |
73 | AMO | 0.545455 | 0.945946 |
74 | NAD | 0.544 | 0.972222 |
75 | NAI | 0.541667 | 0.946667 |
76 | 6V0 | 0.541667 | 0.934211 |
77 | SRA | 0.540816 | 0.881579 |
78 | BIS | 0.539823 | 0.896104 |
79 | 1ZZ | 0.539823 | 0.851852 |
80 | ADP MG | 0.539216 | 0.930556 |
81 | ADP BEF | 0.539216 | 0.930556 |
82 | B5Y | 0.53913 | 0.933333 |
83 | FA5 | 0.53913 | 0.945946 |
84 | APC | 0.538462 | 0.92 |
85 | TXE | 0.53719 | 0.946667 |
86 | OMR | 0.53719 | 0.864198 |
87 | 25L | 0.535088 | 0.972222 |
88 | AU1 | 0.533981 | 0.932432 |
89 | RBY | 0.533333 | 0.92 |
90 | ADV | 0.533333 | 0.92 |
91 | L3W | 0.532787 | 0.945946 |
92 | V2G | 0.53271 | 0.884615 |
93 | LAD | 0.530973 | 0.873418 |
94 | 4UV | 0.529915 | 0.933333 |
95 | TAD | 0.529412 | 0.897436 |
96 | TXD | 0.528926 | 0.946667 |
97 | BEF ADP | 0.528302 | 0.905405 |
98 | DAL AMP | 0.527273 | 0.918919 |
99 | PTJ | 0.526316 | 0.884615 |
100 | FYA | 0.526316 | 0.918919 |
101 | NB8 | 0.526316 | 0.909091 |
102 | ME8 | 0.526316 | 0.851852 |
103 | TYM | 0.52459 | 0.945946 |
104 | SON | 0.524272 | 0.92 |
105 | A3D | 0.523438 | 0.958904 |
106 | GAP | 0.523364 | 0.906667 |
107 | 5SV | 0.522523 | 0.8375 |
108 | 9ZA | 0.522523 | 0.896104 |
109 | 25A | 0.522523 | 0.958333 |
110 | 9ZD | 0.522523 | 0.896104 |
111 | AFH | 0.521008 | 0.897436 |
112 | ADP PO3 | 0.518868 | 0.930556 |
113 | ATP MG | 0.518868 | 0.930556 |
114 | APC MG | 0.518868 | 0.905405 |
115 | EAD | 0.514925 | 0.910256 |
116 | G3A | 0.512605 | 0.934211 |
117 | XAH | 0.508475 | 0.851852 |
118 | 4UU | 0.508333 | 0.933333 |
119 | G5P | 0.508333 | 0.934211 |
120 | AP0 | 0.508065 | 0.909091 |
121 | NAD IBO | 0.508065 | 0.958333 |
122 | NAD TDB | 0.508065 | 0.958333 |
123 | GTA | 0.504132 | 0.898734 |
124 | UP5 | 0.504065 | 0.959459 |
125 | MAP | 0.5 | 0.907895 |
126 | F2R | 0.5 | 0.853659 |
127 | ALF ADP | 0.5 | 0.858974 |
128 | VO4 ADP | 0.5 | 0.906667 |
129 | ANP MG | 0.5 | 0.918919 |
130 | P1H | 0.5 | 0.8875 |
131 | M24 | 0.5 | 0.886076 |
132 | 80F | 0.5 | 0.876543 |
133 | LAQ | 0.5 | 0.851852 |
134 | NAE | 0.496241 | 0.933333 |
135 | COD | 0.496124 | 0.823529 |
136 | GA7 | 0.495868 | 0.92 |
137 | NAQ | 0.492537 | 0.909091 |
138 | 4UW | 0.491935 | 0.897436 |
139 | A2R | 0.491071 | 0.945205 |
140 | PAP | 0.490741 | 0.944444 |
141 | ZID | 0.488889 | 0.958904 |
142 | LMS | 0.485149 | 0.817073 |
143 | ADJ | 0.484375 | 0.864198 |
144 | T5A | 0.484375 | 0.876543 |
145 | 139 | 0.484375 | 0.910256 |
146 | 4TC | 0.484127 | 0.934211 |
147 | YLP | 0.483871 | 0.831325 |
148 | MYR AMP | 0.483051 | 0.829268 |
149 | 2A5 | 0.481481 | 0.881579 |
150 | AYB | 0.48062 | 0.821429 |
151 | A4P | 0.480315 | 0.855422 |
152 | NJP | 0.476923 | 0.959459 |
153 | IOT | 0.476562 | 0.821429 |
154 | AOC | 0.475728 | 0.810811 |
155 | ATP A A A | 0.475 | 0.944444 |
156 | ATP A | 0.475 | 0.944444 |
157 | 9K8 | 0.474576 | 0.744444 |
158 | 53H | 0.473684 | 0.790698 |
159 | 9JJ | 0.473684 | 0.898734 |
160 | FNK | 0.472973 | 0.816092 |
161 | YLA | 0.472868 | 0.831325 |
162 | YLC | 0.472441 | 0.851852 |
163 | YLB | 0.472441 | 0.831325 |
164 | UPA | 0.472441 | 0.946667 |
165 | OZP | 0.472 | 0.7625 |
166 | ARG AMP | 0.471545 | 0.819277 |
167 | ADP BMA | 0.470085 | 0.932432 |
168 | BT5 | 0.469697 | 0.821429 |
169 | AMP DBH | 0.467213 | 0.906667 |
170 | ATR | 0.463636 | 0.930556 |
171 | D4F | 0.463235 | 0.875 |
172 | ITT | 0.462963 | 0.90411 |
173 | 7D4 | 0.462963 | 0.868421 |
174 | A3P | 0.462264 | 0.930556 |
175 | 0WD | 0.462121 | 0.934211 |
176 | AMP NAD | 0.462121 | 0.945205 |
177 | NDC | 0.461538 | 0.909091 |
178 | FB0 | 0.461538 | 0.795455 |
179 | NPW | 0.461538 | 0.898734 |
180 | TSB | 0.46087 | 0.831325 |
181 | A5A | 0.460177 | 0.819277 |
182 | G5A | 0.459459 | 0.790698 |
183 | 5AS | 0.457944 | 0.770115 |
184 | NDE | 0.457746 | 0.945946 |
185 | LEU LMS | 0.457627 | 0.741573 |
186 | SSA | 0.45614 | 0.811765 |
187 | V47 | 0.45614 | 0.821918 |
188 | FDA | 0.455172 | 0.845238 |
189 | R2V | 0.453782 | 0.797619 |
190 | A4D | 0.453608 | 0.808219 |
191 | 5CD | 0.453608 | 0.794521 |
192 | ALF ADP 3PG | 0.453125 | 0.85 |
193 | LSS | 0.452991 | 0.772727 |
194 | 7D3 | 0.45283 | 0.868421 |
195 | RAB | 0.452632 | 0.833333 |
196 | ADN | 0.452632 | 0.833333 |
197 | XYA | 0.452632 | 0.833333 |
198 | AHZ | 0.452381 | 0.829268 |
199 | 54H | 0.452174 | 0.8 |
200 | 52H | 0.452174 | 0.790698 |
201 | VMS | 0.452174 | 0.8 |
202 | NAJ PZO | 0.451852 | 0.884615 |
203 | PPS | 0.451327 | 0.839506 |
204 | JB6 | 0.45 | 0.896104 |
205 | F0P | 0.449612 | 0.7625 |
206 | NVA LMS | 0.449153 | 0.764045 |
207 | LPA AMP | 0.448819 | 0.829268 |
208 | P5F | 0.448718 | 0.835294 |
209 | 7MD | 0.448 | 0.875 |
210 | AV2 | 0.447368 | 0.88 |
211 | JSQ | 0.446429 | 0.907895 |
212 | HFD | 0.446429 | 0.907895 |
213 | 38V | 0.446043 | 0.898734 |
214 | NA7 | 0.445378 | 0.92 |
215 | YLY | 0.445255 | 0.821429 |
216 | 5N5 | 0.443299 | 0.808219 |
217 | F2N | 0.443038 | 0.825581 |
218 | AF3 ADP 3PG | 0.44186 | 0.85 |
219 | NSS | 0.440678 | 0.811765 |
220 | XNP | 0.440298 | 0.886076 |
221 | BTX | 0.440298 | 0.831325 |
222 | EP4 | 0.44 | 0.74359 |
223 | 8PZ | 0.439024 | 0.833333 |
224 | NAJ PYZ | 0.438849 | 0.841463 |
225 | 6AD | 0.438596 | 0.873418 |
226 | KOY | 0.4375 | 0.84 |
227 | 3DH | 0.436893 | 0.763158 |
228 | AR6 AR6 | 0.436508 | 0.931507 |
229 | SFD | 0.436242 | 0.763441 |
230 | NZQ | 0.43609 | 0.922078 |
231 | 8X1 | 0.435897 | 0.764045 |
232 | 5CA | 0.435897 | 0.811765 |
233 | NAP | 0.435714 | 0.958904 |
234 | N0B | 0.435714 | 0.853659 |
235 | M2T | 0.435644 | 0.725 |
236 | DTA | 0.435644 | 0.8 |
237 | B1U | 0.435484 | 0.766667 |
238 | 62F | 0.434211 | 0.875 |
239 | 3AM | 0.432692 | 0.890411 |
240 | 6FA | 0.432432 | 0.876543 |
241 | H1Q | 0.432432 | 0.891892 |
242 | 5X8 | 0.432432 | 0.776316 |
243 | QXP | 0.432203 | 0.797619 |
244 | AVV | 0.432203 | 0.884615 |
245 | FA9 | 0.43125 | 0.876543 |
246 | WSA | 0.430769 | 0.821429 |
247 | N37 | 0.430769 | 0.769231 |
248 | P5A | 0.429752 | 0.755556 |
249 | NHD | 0.42963 | 0.945205 |
250 | NDP | 0.428571 | 0.934211 |
251 | DSZ | 0.428571 | 0.811765 |
252 | 7MC | 0.427481 | 0.853659 |
253 | 7D5 | 0.427184 | 0.842105 |
254 | FAD | 0.426667 | 0.8875 |
255 | FAS | 0.426667 | 0.8875 |
256 | FAJ | 0.425926 | 0.865854 |
257 | ARU | 0.425 | 0.82716 |
258 | NAD CJ3 | 0.424837 | 0.845238 |
259 | 6RE | 0.424528 | 0.728395 |
260 | YSA | 0.424 | 0.811765 |
261 | DG1 | 0.422535 | 0.934211 |
262 | 1DG | 0.422535 | 0.934211 |
263 | ODP | 0.422222 | 0.922078 |
264 | A2P | 0.422018 | 0.916667 |
265 | 4YB | 0.421875 | 0.793103 |
266 | QXG | 0.421488 | 0.788235 |
267 | NAD BBN | 0.421053 | 0.876543 |
268 | NA0 | 0.41958 | 0.945946 |
269 | KAA | 0.418033 | 0.764045 |
270 | GSU | 0.418033 | 0.790698 |
271 | MTA | 0.417476 | 0.763158 |
272 | 3AT | 0.417391 | 0.931507 |
273 | DCA | 0.417266 | 0.813953 |
274 | ETB | 0.417266 | 0.823529 |
275 | J7C | 0.416667 | 0.7375 |
276 | NO7 | 0.415254 | 0.894737 |
277 | TXP | 0.414815 | 0.934211 |
278 | NFD | 0.413043 | 0.921053 |
279 | FAY | 0.412903 | 0.898734 |
280 | LQJ | 0.412698 | 0.931507 |
281 | A5D | 0.412281 | 0.8 |
282 | 0T1 | 0.411348 | 0.813953 |
283 | COA | 0.411348 | 0.813953 |
284 | RFL | 0.410256 | 0.855422 |
285 | N01 | 0.410072 | 0.945205 |
286 | NWW | 0.41 | 0.774648 |
287 | A6D | 0.409836 | 0.73494 |
288 | CMX | 0.409722 | 0.813953 |
289 | 649 | 0.409091 | 0.775281 |
290 | 4TA | 0.408759 | 0.841463 |
291 | SAH | 0.408696 | 0.75641 |
292 | DSH | 0.407407 | 0.716049 |
293 | NEC | 0.407407 | 0.76 |
294 | CUU | 0.40708 | 0.931507 |
295 | SFG | 0.40708 | 0.763158 |
296 | S7M | 0.40678 | 0.702381 |
297 | SMM | 0.40678 | 0.697674 |
298 | J4G | 0.406504 | 0.907895 |
299 | 7C5 | 0.40625 | 0.831169 |
300 | 8Q2 | 0.406015 | 0.804598 |
301 | V3L | 0.405172 | 0.931507 |
302 | DTP | 0.405172 | 0.868421 |
303 | SAM | 0.405172 | 0.702381 |
304 | A3N | 0.40367 | 0.776316 |
305 | IMO | 0.40367 | 0.890411 |
306 | K2R | 0.403226 | 0.893333 |
307 | CAO | 0.402778 | 0.786517 |
308 | AMX | 0.402778 | 0.823529 |
309 | 30N | 0.402778 | 0.744681 |
310 | COS | 0.402778 | 0.795455 |
311 | TAP | 0.402778 | 0.896104 |
312 | ZAS | 0.401869 | 0.75641 |
313 | A3S | 0.401786 | 0.824324 |
314 | EEM | 0.401709 | 0.702381 |
315 | BYC | 0.401316 | 0.816092 |
316 | GJV | 0.4 | 0.719512 |
317 | IVC | 0.4 | 0.804598 |
318 | GGZ | 0.4 | 0.814815 |
319 | SCO | 0.4 | 0.813953 |
320 | AMZ | 0.4 | 0.90411 |
321 | S4M | 0.4 | 0.659091 |
322 | 6MZ | 0.4 | 0.891892 |
323 | PLP AAD | 0.4 | 0.744444 |
324 | SA8 | 0.4 | 0.719512 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 6nrf.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6W65 | T9D | 10.3321 |