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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 1 families. | |||||
1 | 6OFY | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
2 | 3KRK | - | AKR | C3 H4 O2 | C=CC(=O)O |
3 | 3OLT | - | ACD | C20 H32 O2 | CCCCCC=C/C.... |
4 | 3NTG | ic50 = 0.028 uM | D72 | C15 H13 Cl2 F3 O4 | CC(C)COc1c.... |
5 | 3NT1 | ic50 = 0.9 uM | NPS | C14 H14 O3 | C[C@@H](c1.... |
6 | 4M11 | ic50 = 150 nM | MXM | C14 H13 N3 O4 S2 | Cc1cnc(s1).... |
7 | 3PGH | - | FLP | C15 H13 F O2 | C[C@@H](c1.... |
8 | 1CVU | - | THR LYS THR ALA THR ILE ASN ALA SER | n/a | n/a |
9 | 3MDL | - | 1AG | C23 H38 O4 | CCCCC/C=CC.... |
10 | 3Q7D | ic50 = 430 nM | NPX | C14 H14 O3 | C[C@H](c1c.... |
11 | 4Z0L | ic50 = 0.051 uM | N1B | C16 H14 B9 N O4 | B123B45B16.... |
12 | 3HS5 | - | AKR | C3 H4 O2 | C=CC(=O)O |
13 | 3TZI | - | ACD | C20 H32 O2 | CCCCCC=C/C.... |
14 | 3LN0 | ic50 = 0.01 uM | 52B | C11 H5 Cl2 F3 O3 | c1c(cc(c2c.... |
15 | 3QH0 | - | PLM | C16 H32 O2 | CCCCCCCCCC.... |
16 | 3OLU | - | 1AG | C23 H38 O4 | CCCCC/C=CC.... |
17 | 4M10 | - | ICD | C14 H13 N3 O5 S | Cc1cc(no1).... |
18 | 4OTJ | ic50 = 0.29 uM | IXP | C49 H50 Cl N3 O13 | Cc1c(c2cc(.... |
19 | 5W58 | ic50 = 39 nM | FF8 | C22 H26 F N O4 | CCCCCCNC(=.... |
20 | 4OTY | ic50 = 0.04 uM | LUR | C15 H13 Cl F N O2 | Cc1ccc(c(c.... |
21 | 3NTB | ic50 = 0.67 uM | T1N | C14 H14 O2 S | C[C@@H](c1.... |
22 | 4PH9 | - | IBP | C13 H18 O2 | CC(C)Cc1cc.... |
23 | 4E1G | - | LNL | C18 H30 O2 | CCC=CCC=CC.... |
24 | 4RUT | Ki = 250 uM | LM8 | C21 H34 O2 | CCCCC/C=C[.... |
25 | 3HS6 | - | EPA | C20 H30 O2 | CCC=C/CC=C.... |
26 | 3LN1 | - | CEL | C17 H14 F3 N3 O2 S | Cc1ccc(cc1.... |
27 | 1Q4G | - | BFL | C15 H14 O2 | C[C@@H](c1.... |
28 | 2AYL | - | FLP | C15 H13 F O2 | C[C@@H](c1.... |
29 | 4O1Z | ic50 = 990 nM | MXM | C14 H13 N3 O4 S2 | Cc1cnc(s1).... |
30 | 5IKQ | - | JMS | C14 H11 Cl2 N O2 | Cc1ccc(c(c.... |
31 | 5IKR | - | ID8 | C15 H15 N O2 | Cc1cccc(c1.... |
32 | 5IKT | - | TLF | C14 H12 Cl N O2 | Cc1c(cccc1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 6OFY | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
2 | 3KRK | - | AKR | C3 H4 O2 | C=CC(=O)O |
3 | 3OLT | - | ACD | C20 H32 O2 | CCCCCC=C/C.... |
4 | 3NTG | ic50 = 0.028 uM | D72 | C15 H13 Cl2 F3 O4 | CC(C)COc1c.... |
5 | 3NT1 | ic50 = 0.9 uM | NPS | C14 H14 O3 | C[C@@H](c1.... |
6 | 4M11 | ic50 = 150 nM | MXM | C14 H13 N3 O4 S2 | Cc1cnc(s1).... |
7 | 3PGH | - | FLP | C15 H13 F O2 | C[C@@H](c1.... |
8 | 1CVU | - | THR LYS THR ALA THR ILE ASN ALA SER | n/a | n/a |
9 | 3MDL | - | 1AG | C23 H38 O4 | CCCCC/C=CC.... |
10 | 3Q7D | ic50 = 430 nM | NPX | C14 H14 O3 | C[C@H](c1c.... |
11 | 4Z0L | ic50 = 0.051 uM | N1B | C16 H14 B9 N O4 | B123B45B16.... |
12 | 3HS5 | - | AKR | C3 H4 O2 | C=CC(=O)O |
13 | 3TZI | - | ACD | C20 H32 O2 | CCCCCC=C/C.... |
14 | 3LN0 | ic50 = 0.01 uM | 52B | C11 H5 Cl2 F3 O3 | c1c(cc(c2c.... |
15 | 3QH0 | - | PLM | C16 H32 O2 | CCCCCCCCCC.... |
16 | 3OLU | - | 1AG | C23 H38 O4 | CCCCC/C=CC.... |
17 | 4M10 | - | ICD | C14 H13 N3 O5 S | Cc1cc(no1).... |
18 | 4OTJ | ic50 = 0.29 uM | IXP | C49 H50 Cl N3 O13 | Cc1c(c2cc(.... |
19 | 5W58 | ic50 = 39 nM | FF8 | C22 H26 F N O4 | CCCCCCNC(=.... |
20 | 4OTY | ic50 = 0.04 uM | LUR | C15 H13 Cl F N O2 | Cc1ccc(c(c.... |
21 | 3NTB | ic50 = 0.67 uM | T1N | C14 H14 O2 S | C[C@@H](c1.... |
22 | 4PH9 | - | IBP | C13 H18 O2 | CC(C)Cc1cc.... |
23 | 4E1G | - | LNL | C18 H30 O2 | CCC=CCC=CC.... |
24 | 4RUT | Ki = 250 uM | LM8 | C21 H34 O2 | CCCCC/C=C[.... |
25 | 3HS6 | - | EPA | C20 H30 O2 | CCC=C/CC=C.... |
26 | 3LN1 | - | CEL | C17 H14 F3 N3 O2 S | Cc1ccc(cc1.... |
27 | 1Q4G | - | BFL | C15 H14 O2 | C[C@@H](c1.... |
28 | 2AYL | - | FLP | C15 H13 F O2 | C[C@@H](c1.... |
29 | 4O1Z | ic50 = 990 nM | MXM | C14 H13 N3 O4 S2 | Cc1cnc(s1).... |
30 | 5IKQ | - | JMS | C14 H11 Cl2 N O2 | Cc1ccc(c(c.... |
31 | 5IKR | - | ID8 | C15 H15 N O2 | Cc1cccc(c1.... |
32 | 5IKT | - | TLF | C14 H12 Cl N O2 | Cc1c(cccc1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ID8 | 1 | 1 |
2 | 17C | 0.627907 | 0.8 |
3 | TLF | 0.622642 | 0.833333 |
4 | 644 | 0.56 | 0.75 |
5 | 683 | 0.517857 | 0.833333 |
6 | OFL | 0.482143 | 0.727273 |
7 | EHO | 0.471698 | 0.923077 |
8 | JMS | 0.459016 | 0.806452 |
9 | EHR | 0.45 | 0.888889 |
10 | CJZ | 0.440678 | 0.685714 |
11 | EHU | 0.426471 | 0.735294 |
12 | ZZ8 | 0.423077 | 0.741935 |
13 | 5E4 | 0.416667 | 0.8 |
14 | EH6 | 0.415385 | 0.75 |
15 | P2C | 0.40625 | 0.6 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 6J3 | 0.9838 |
2 | BNY | 0.9492 |
3 | 6EN | 0.9412 |
4 | 3B4 | 0.9386 |
5 | AKD | 0.9345 |
6 | AJD | 0.9341 |
7 | AYS | 0.9327 |
8 | U19 | 0.9302 |
9 | 2GD | 0.9252 |
10 | 5JT | 0.9251 |
11 | 4GU | 0.9234 |
12 | 145 | 0.9218 |
13 | W29 | 0.9187 |
14 | XZ8 | 0.9174 |
15 | M01 | 0.9172 |
16 | 6PB | 0.9168 |
17 | 2LX | 0.9162 |
18 | GN6 | 0.9157 |
19 | DIF | 0.9138 |
20 | 3D8 | 0.9134 |
21 | 5P3 | 0.9129 |
22 | J47 | 0.9126 |
23 | 3AK | 0.9125 |
24 | TH4 | 0.9112 |
25 | DBQ | 0.9108 |
26 | C0H | 0.9102 |
27 | QZ8 | 0.9075 |
28 | 25O | 0.9074 |
29 | FHI | 0.9073 |
30 | H70 | 0.9072 |
31 | FNA | 0.9072 |
32 | 6J9 | 0.9070 |
33 | P9I | 0.9068 |
34 | WL3 | 0.9066 |
35 | 3Y7 | 0.9062 |
36 | 3WJ | 0.9060 |
37 | ZYV | 0.9054 |
38 | PBQ | 0.9054 |
39 | M02 | 0.9045 |
40 | SOV | 0.9044 |
41 | 8UY | 0.9040 |
42 | LUR | 0.9038 |
43 | 3CA | 0.9034 |
44 | 3WN | 0.9032 |
45 | 3WO | 0.9032 |
46 | BQ5 | 0.9029 |
47 | ELH | 0.9028 |
48 | A4G | 0.9027 |
49 | 8P3 | 0.9022 |
50 | AUV | 0.9020 |
51 | EVO | 0.9020 |
52 | FLF | 0.9019 |
53 | TCL | 0.9018 |
54 | BBY | 0.9014 |
55 | 7VF | 0.9013 |
56 | 43S | 0.9010 |
57 | XIF XYP | 0.9007 |
58 | XYP XDN | 0.9007 |
59 | 64I | 0.9006 |
60 | TCC | 0.9005 |
61 | AVX | 0.9004 |
62 | WVV | 0.9001 |
63 | FPL | 0.8998 |
64 | SQP | 0.8997 |
65 | RVB | 0.8991 |
66 | W8G | 0.8990 |
67 | DXK | 0.8977 |
68 | Q4G | 0.8974 |
69 | TI7 | 0.8973 |
70 | A4V | 0.8973 |
71 | IQQ | 0.8973 |
72 | 56N | 0.8972 |
73 | CMU | 0.8972 |
74 | SLY | 0.8970 |
75 | ZYW | 0.8969 |
76 | NU3 | 0.8969 |
77 | KWB | 0.8969 |
78 | XYP XIF | 0.8967 |
79 | FMB | 0.8964 |
80 | XYP AHR | 0.8963 |
81 | 53X | 0.8961 |
82 | BZE | 0.8961 |
83 | 12R | 0.8960 |
84 | BIE | 0.8959 |
85 | L5D | 0.8953 |
86 | 43U | 0.8950 |
87 | 7ZL | 0.8950 |
88 | WOE | 0.8949 |
89 | UA2 | 0.8944 |
90 | 1SF | 0.8943 |
91 | DNB | 0.8942 |
92 | ADN | 0.8938 |
93 | EAJ | 0.8935 |
94 | XIL | 0.8934 |
95 | XDL XYP | 0.8934 |
96 | A7K | 0.8932 |
97 | XYP XYP | 0.8932 |
98 | TBN | 0.8931 |
99 | NE2 | 0.8931 |
100 | 6GR | 0.8927 |
101 | DK4 | 0.8925 |
102 | WUB | 0.8924 |
103 | Z16 | 0.8924 |
104 | 5I5 | 0.8923 |
105 | SA0 | 0.8922 |
106 | MBP | 0.8921 |
107 | 1FL | 0.8921 |
108 | ISX | 0.8919 |
109 | BGC OXZ | 0.8918 |
110 | GPK | 0.8916 |
111 | B4O | 0.8914 |
112 | XEV | 0.8910 |
113 | 7L4 | 0.8909 |
114 | BPY | 0.8908 |
115 | BZS | 0.8908 |
116 | ZME | 0.8906 |
117 | 5FL | 0.8906 |
118 | S1D | 0.8902 |
119 | 5F8 | 0.8901 |
120 | B2T | 0.8899 |
121 | CH8 | 0.8899 |
122 | XDN XYP | 0.8896 |
123 | 4K2 | 0.8895 |
124 | 22L | 0.8893 |
125 | VBC | 0.8892 |
126 | JSX | 0.8891 |
127 | IMQ | 0.8889 |
128 | 3WK | 0.8888 |
129 | 8OB | 0.8885 |
130 | LJ3 | 0.8884 |
131 | PCQ | 0.8884 |
132 | F40 | 0.8883 |
133 | MEX | 0.8883 |
134 | M3E | 0.8882 |
135 | 5AD | 0.8880 |
136 | URI | 0.8878 |
137 | DBS | 0.8878 |
138 | ACE TRP | 0.8876 |
139 | 28B | 0.8874 |
140 | 28A | 0.8874 |
141 | WCU | 0.8867 |
142 | BP3 | 0.8866 |
143 | NFK | 0.8862 |
144 | ABJ | 0.8862 |
145 | FUC GAL | 0.8862 |
146 | FB4 | 0.8862 |
147 | IFM BGC | 0.8860 |
148 | 9CE | 0.8860 |
149 | 1ER | 0.8859 |
150 | 5P7 | 0.8859 |
151 | XYP XYS | 0.8859 |
152 | 2TU | 0.8857 |
153 | DKZ | 0.8856 |
154 | AHR FUB | 0.8855 |
155 | 636 | 0.8855 |
156 | NOS | 0.8851 |
157 | NPZ | 0.8850 |
158 | XYS XYS | 0.8844 |
159 | 4F8 | 0.8843 |
160 | 9PL | 0.8842 |
161 | CC5 | 0.8842 |
162 | X11 | 0.8841 |
163 | 78P | 0.8839 |
164 | 4E5 | 0.8839 |
165 | HO6 | 0.8839 |
166 | PW1 | 0.8838 |
167 | P2L | 0.8838 |
168 | DS8 | 0.8837 |
169 | RVC | 0.8837 |
170 | 2NJ | 0.8834 |
171 | 36Z | 0.8834 |
172 | Z15 | 0.8833 |
173 | GNG | 0.8832 |
174 | DNQ | 0.8829 |
175 | 5N5 | 0.8827 |
176 | DFL | 0.8826 |
177 | OX2 | 0.8819 |
178 | HO4 | 0.8818 |
179 | 1DA | 0.8818 |
180 | PUR | 0.8818 |
181 | 9MR | 0.8818 |
182 | FUZ | 0.8818 |
183 | IKY | 0.8818 |
184 | 0GA | 0.8817 |
185 | MXD | 0.8815 |
186 | H35 | 0.8813 |
187 | A3Q | 0.8813 |
188 | DUR | 0.8812 |
189 | 5FD | 0.8812 |
190 | AFX | 0.8812 |
191 | K3Y | 0.8812 |
192 | CFK | 0.8809 |
193 | XYS XYP | 0.8809 |
194 | JO8 | 0.8808 |
195 | 977 | 0.8804 |
196 | Z57 | 0.8803 |
197 | CJB | 0.8800 |
198 | 27M | 0.8800 |
199 | GAT | 0.8800 |
200 | MG7 | 0.8798 |
201 | QKU | 0.8793 |
202 | KF5 | 0.8792 |
203 | B4L | 0.8792 |
204 | 6NZ | 0.8792 |
205 | THM | 0.8789 |
206 | FTU | 0.8786 |
207 | A18 | 0.8784 |
208 | 5CX | 0.8784 |
209 | MHB | 0.8783 |
210 | RVD | 0.8778 |
211 | MUK | 0.8777 |
212 | H7S | 0.8777 |
213 | 0FS | 0.8776 |
214 | X29 | 0.8775 |
215 | Q2R | 0.8773 |
216 | 8HH | 0.8773 |
217 | 5AE | 0.8772 |
218 | 3RP | 0.8767 |
219 | DKX | 0.8766 |
220 | AB3 | 0.8766 |
221 | Y3J | 0.8764 |
222 | 4L2 | 0.8762 |
223 | NIR | 0.8762 |
224 | JF8 | 0.8762 |
225 | RPP | 0.8762 |
226 | U4J | 0.8759 |
227 | L3L | 0.8753 |
228 | P4L | 0.8751 |
229 | B21 | 0.8749 |
230 | KYN | 0.8749 |
231 | OSB | 0.8747 |
232 | 7NU | 0.8745 |
233 | DGO Z61 | 0.8745 |
234 | 9DI | 0.8744 |
235 | 2FA | 0.8743 |
236 | 3YQ | 0.8742 |
237 | 3L1 | 0.8742 |
238 | XFE | 0.8741 |
239 | 2LT | 0.8741 |
240 | GMP | 0.8740 |
241 | AD3 | 0.8739 |
242 | 3AD | 0.8739 |
243 | LI4 | 0.8735 |
244 | 26C | 0.8734 |
245 | ZRK | 0.8734 |
246 | MBY | 0.8734 |
247 | THU | 0.8734 |
248 | KCH | 0.8733 |
249 | MR6 | 0.8733 |
250 | MDR | 0.8732 |
251 | CNI | 0.8730 |
252 | JFS | 0.8728 |
253 | 0RY | 0.8727 |
254 | 5NN | 0.8726 |
255 | AGV | 0.8726 |
256 | BGC BGC | 0.8726 |
257 | AVA | 0.8725 |
258 | 3D1 | 0.8724 |
259 | GPQ | 0.8722 |
260 | LL1 | 0.8720 |
261 | NOC | 0.8720 |
262 | 3GX | 0.8720 |
263 | CMG | 0.8719 |
264 | 57D | 0.8718 |
265 | 2KU | 0.8718 |
266 | GPU | 0.8717 |
267 | JMQ | 0.8715 |
268 | 5F1 | 0.8714 |
269 | 5B2 | 0.8713 |
270 | EKH | 0.8712 |
271 | S0I | 0.8711 |
272 | ARJ | 0.8708 |
273 | 4GP | 0.8706 |
274 | Z2T | 0.8705 |
275 | 5ID | 0.8705 |
276 | 5V7 | 0.8705 |
277 | SZ5 | 0.8703 |
278 | IMB | 0.8703 |
279 | SGV | 0.8703 |
280 | MFR | 0.8702 |
281 | 3F4 | 0.8699 |
282 | GAL PHB | 0.8697 |
283 | L21 | 0.8693 |
284 | RGK | 0.8691 |
285 | 25F | 0.8691 |
286 | DCZ | 0.8690 |
287 | ZRL | 0.8689 |
288 | N8Z | 0.8689 |
289 | WS6 | 0.8687 |
290 | 1ZC | 0.8687 |
291 | HPR | 0.8685 |
292 | PRH | 0.8685 |
293 | MUR | 0.8684 |
294 | 96R | 0.8683 |
295 | X6P | 0.8682 |
296 | AUY | 0.8681 |
297 | A3K | 0.8680 |
298 | 1Z8 | 0.8680 |
299 | MHD GAL | 0.8674 |
300 | LDC | 0.8672 |
301 | NIY | 0.8671 |
302 | LLT | 0.8666 |
303 | 38B | 0.8666 |
304 | RGG | 0.8665 |
305 | NI9 | 0.8664 |
306 | HA6 | 0.8660 |
307 | HKK | 0.8658 |
308 | YE6 | 0.8657 |
309 | B1T | 0.8657 |
310 | 5MD | 0.8654 |
311 | VAL VAL | 0.8654 |
312 | 90J | 0.8653 |
313 | IMK | 0.8652 |
314 | UN4 | 0.8650 |
315 | JD7 | 0.8650 |
316 | LJ4 | 0.8650 |
317 | 50Q | 0.8648 |
318 | VCE | 0.8647 |
319 | GLC IFM | 0.8642 |
320 | IWH | 0.8639 |
321 | AH3 | 0.8638 |
322 | SQ4 | 0.8638 |
323 | TO1 | 0.8636 |
324 | IMG | 0.8636 |
325 | CK2 | 0.8635 |
326 | 3DT | 0.8635 |
327 | UKV | 0.8634 |
328 | 1Q4 | 0.8629 |
329 | OBP | 0.8628 |
330 | 6HX | 0.8625 |
331 | AZC | 0.8625 |
332 | 55D | 0.8624 |
333 | DSQ | 0.8624 |
334 | XYA | 0.8624 |
335 | QC1 | 0.8623 |
336 | F9W | 0.8622 |
337 | LG7 | 0.8618 |
338 | SQM | 0.8618 |
339 | NYJ | 0.8616 |
340 | IFM BMA | 0.8614 |
341 | 89J | 0.8614 |
342 | NNR | 0.8612 |
343 | DFV | 0.8612 |
344 | A | 0.8609 |
345 | RVE | 0.8608 |
346 | F18 | 0.8607 |
347 | 1VK | 0.8605 |
348 | BMA IFM | 0.8603 |
349 | 0DN | 0.8600 |
350 | 6GP | 0.8598 |
351 | XDK | 0.8598 |
352 | A73 | 0.8594 |
353 | M0N | 0.8590 |
354 | Q11 | 0.8589 |
355 | AH9 | 0.8589 |
356 | 7D7 | 0.8588 |
357 | JGB | 0.8588 |
358 | 5S9 | 0.8587 |
359 | GLC GAL | 0.8585 |
360 | BGC GAL | 0.8579 |
361 | 1BY | 0.8579 |
362 | TIA | 0.8579 |
363 | 2JM | 0.8573 |
364 | 5AV | 0.8572 |
365 | 9OF | 0.8568 |
366 | X48 | 0.8565 |
367 | 6DQ | 0.8563 |
368 | H2W | 0.8560 |
369 | W8L | 0.8560 |
370 | XTS | 0.8559 |
371 | C0W | 0.8556 |
372 | D1M | 0.8554 |
373 | 1V1 | 0.8553 |
374 | 7FZ | 0.8552 |
375 | CK1 | 0.8552 |
376 | NQ7 | 0.8550 |
377 | M0Y | 0.8549 |
378 | 20D | 0.8547 |
379 | 79W | 0.8544 |
380 | 4Z9 | 0.8543 |
381 | NTF | 0.8541 |
382 | VAO | 0.8540 |
383 | GNW | 0.8540 |
384 | F16 | 0.8533 |
385 | GLA BEZ | 0.8531 |
386 | NKI | 0.8530 |
387 | 78U | 0.8523 |
388 | 6QT | 0.8522 |
389 | 2GE | 0.8521 |
390 | 9FN | 0.8513 |
391 | 2D2 | 0.8511 |
This union binding pocket(no: 1) in the query (biounit: 5ikr.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5ikr.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |