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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 10 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
26 | 6LOZ | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
27 | 6LP0 | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
28 | 6LOY | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
29 | 1MRH | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
30 | 6LOQ | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
31 | 6LOV | - | 4UO | C10 H12 N4 O6 | c1nc2c(n1[.... |
32 | 1MRG | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
33 | 6LOR | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
34 | 3KU0 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
35 | 2QET | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
36 | 1LPC | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
37 | 1GIU | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
38 | 1MRK | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
39 | 1QD2 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
40 | 1TCS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
41 | 1MRJ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
42 | 1NLI | Kd = 260 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
43 | 1GIS | - | DA | C10 H14 N5 O6 P | c1nc(c2c(n.... |
44 | 1AHB | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
45 | 1AHA | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
46 | 3N1N | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
47 | 3V2K | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
48 | 3RL9 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
49 | 3SJ6 | - | RIP | C5 H10 O5 | C1[C@H]([C.... |
50 | 3U6Z | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
51 | 1J1S | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
52 | 1D6A | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
53 | 1QCJ | - | APT | C14 H13 N6 O3 | c1cc(ccc1C.... |
54 | 1QCI | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
55 | 3LE7 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
56 | 5Z3J | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
57 | 5Z3I | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
58 | 3HIW | Ki = 3.9 nM | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
59 | 3HIV | Ki = 7.5 nM | TXN | C37 H52 N15 O20 P3 | CO[C@@H]1[.... |
60 | 3HIT | Ki = 6.4 nM | DYN | C30 H47 N10 O17 P3 | CO[C@@H]1[.... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | H4B | 0.9812 |
2 | HBI | 0.9782 |
3 | H2B | 0.9730 |
4 | 4AB | 0.9623 |
5 | BHS | 0.9532 |
6 | 0J4 | 0.9458 |
7 | AP6 | 0.9407 |
8 | ZSP | 0.9395 |
9 | DX2 | 0.9391 |
10 | B61 | 0.9390 |
11 | 7AP | 0.9344 |
12 | RSV | 0.9324 |
13 | B52 | 0.9269 |
14 | P1J | 0.9255 |
15 | PIQ | 0.9253 |
16 | Z25 | 0.9234 |
17 | ADN | 0.9228 |
18 | 5AD | 0.9228 |
19 | 0J5 | 0.9226 |
20 | NPX | 0.9221 |
21 | FMB | 0.9217 |
22 | TBN | 0.9216 |
23 | KF5 | 0.9207 |
24 | 0J2 | 0.9190 |
25 | UAY | 0.9190 |
26 | 0SY | 0.9188 |
27 | WV7 | 0.9187 |
28 | GW3 | 0.9168 |
29 | NOS | 0.9167 |
30 | 8Y7 | 0.9167 |
31 | CC5 | 0.9166 |
32 | 5V7 | 0.9152 |
33 | FM1 | 0.9147 |
34 | NPS | 0.9143 |
35 | 7PJ | 0.9139 |
36 | IXG | 0.9136 |
37 | YZ9 | 0.9127 |
38 | NAL | 0.9126 |
39 | FMC | 0.9116 |
40 | 5NN | 0.9113 |
41 | GMP | 0.9111 |
42 | 0DF | 0.9111 |
43 | Z17 | 0.9110 |
44 | CHQ | 0.9109 |
45 | OLU | 0.9109 |
46 | AUG | 0.9107 |
47 | MDR | 0.9104 |
48 | SYE | 0.9102 |
49 | 1Q4 | 0.9098 |
50 | 7PS | 0.9097 |
51 | 3VX | 0.9095 |
52 | B5A | 0.9093 |
53 | MTP | 0.9089 |
54 | 0OK | 0.9087 |
55 | 2K8 | 0.9081 |
56 | 92O | 0.9081 |
57 | 3AD | 0.9080 |
58 | 6QT | 0.9077 |
59 | M78 | 0.9071 |
60 | GA2 | 0.9070 |
61 | FF2 | 0.9068 |
62 | FM2 | 0.9066 |
63 | 5XM | 0.9066 |
64 | 2GQ | 0.9064 |
65 | 5VU | 0.9061 |
66 | DX6 | 0.9058 |
67 | UA2 | 0.9054 |
68 | IMH | 0.9053 |
69 | ZRK | 0.9049 |
70 | EUH | 0.9048 |
71 | IMG | 0.9046 |
72 | 0HY | 0.9044 |
73 | 2WU | 0.9043 |
74 | 6MD | 0.9043 |
75 | 5F1 | 0.9040 |
76 | 3L1 | 0.9038 |
77 | 3GX | 0.9037 |
78 | EV2 | 0.9035 |
79 | 5E5 | 0.9034 |
80 | FT2 | 0.9033 |
81 | 2QV | 0.9029 |
82 | WLH | 0.9024 |
83 | AQN | 0.9018 |
84 | S60 | 0.9017 |
85 | PRL | 0.9017 |
86 | TRP | 0.9016 |
87 | 6CR | 0.9015 |
88 | 26A | 0.9014 |
89 | 2FA | 0.9014 |
90 | CTE | 0.9012 |
91 | LUM | 0.9011 |
92 | ZHA | 0.9006 |
93 | 2FD | 0.9005 |
94 | CX6 | 0.9002 |
95 | 1V3 | 0.8995 |
96 | 3D1 | 0.8992 |
97 | S98 | 0.8984 |
98 | AC2 | 0.8978 |
99 | GNG | 0.8976 |
100 | PE2 | 0.8975 |
101 | XYA | 0.8974 |
102 | 5FD | 0.8972 |
103 | AD3 | 0.8972 |
104 | 657 | 0.8971 |
105 | FNT | 0.8968 |
106 | X0T | 0.8968 |
107 | 2QU | 0.8967 |
108 | T1N | 0.8965 |
109 | HPR | 0.8965 |
110 | PRH | 0.8965 |
111 | 5N5 | 0.8962 |
112 | DBS | 0.8960 |
113 | EQU | 0.8957 |
114 | 1DA | 0.8957 |
115 | 3BH | 0.8957 |
116 | BGN | 0.8950 |
117 | 96Z | 0.8948 |
118 | D9Z | 0.8945 |
119 | QIV | 0.8945 |
120 | W23 | 0.8945 |
121 | R4E | 0.8944 |
122 | HA6 | 0.8943 |
123 | 8OX | 0.8940 |
124 | EAT | 0.8939 |
125 | KLV | 0.8937 |
126 | 9KZ | 0.8931 |
127 | 1DR | 0.8930 |
128 | 5WS | 0.8929 |
129 | C4E | 0.8928 |
130 | N1E | 0.8927 |
131 | 6FB | 0.8926 |
132 | VUP | 0.8923 |
133 | CL9 | 0.8919 |
134 | 4Z9 | 0.8917 |
135 | AVX | 0.8914 |
136 | CG | 0.8914 |
137 | STZ | 0.8910 |
138 | HRM | 0.8909 |
139 | TMG | 0.8909 |
140 | MTA | 0.8908 |
141 | 5CD | 0.8908 |
142 | BC3 | 0.8906 |
143 | 3SU | 0.8905 |
144 | WG8 | 0.8899 |
145 | 9DI | 0.8899 |
146 | JCZ | 0.8898 |
147 | 5ID | 0.8898 |
148 | 7EH | 0.8897 |
149 | 8M5 | 0.8894 |
150 | GNR | 0.8893 |
151 | D87 | 0.8891 |
152 | KU1 | 0.8890 |
153 | 5SJ | 0.8889 |
154 | NIY | 0.8889 |
155 | ARJ | 0.8887 |
156 | IOP | 0.8886 |
157 | A | 0.8885 |
158 | 22T | 0.8884 |
159 | RAB | 0.8882 |
160 | EST | 0.8880 |
161 | G6P | 0.8876 |
162 | 0NJ | 0.8875 |
163 | 2JX | 0.8869 |
164 | M3F | 0.8867 |
165 | 1QV | 0.8863 |
166 | MTM | 0.8862 |
167 | 7G0 | 0.8861 |
168 | G30 | 0.8857 |
169 | 51P | 0.8856 |
170 | JXQ | 0.8855 |
171 | QME | 0.8854 |
172 | SNI | 0.8849 |
173 | 9JT | 0.8848 |
174 | B2E | 0.8845 |
175 | JY2 | 0.8844 |
176 | XG1 | 0.8842 |
177 | PLP | 0.8841 |
178 | 5M2 | 0.8839 |
179 | S0D | 0.8839 |
180 | LTN | 0.8838 |
181 | 3WN | 0.8836 |
182 | 3WO | 0.8836 |
183 | 4UO | 0.8835 |
184 | MG7 | 0.8834 |
185 | 0FR | 0.8830 |
186 | 0FK | 0.8829 |
187 | CDY | 0.8825 |
188 | X04 | 0.8825 |
189 | 1ZC | 0.8822 |
190 | 2L2 | 0.8821 |
191 | CFE | 0.8820 |
192 | ETV | 0.8819 |
193 | XYP XYP | 0.8815 |
194 | 109 | 0.8815 |
195 | XYP XDN | 0.8812 |
196 | XDN XYP | 0.8812 |
197 | WCU | 0.8812 |
198 | XTS | 0.8811 |
199 | 27K | 0.8811 |
200 | MN QAY | 0.8811 |
201 | A4D | 0.8810 |
202 | ZYQ | 0.8809 |
203 | DBM | 0.8809 |
204 | DTE | 0.8806 |
205 | PIC | 0.8806 |
206 | MTI | 0.8805 |
207 | K7H | 0.8805 |
208 | BMZ | 0.8804 |
209 | KYN | 0.8804 |
210 | FCW | 0.8804 |
211 | DCF | 0.8804 |
212 | 5I5 | 0.8803 |
213 | NOC | 0.8802 |
214 | RPP | 0.8801 |
215 | YF3 | 0.8800 |
216 | BHM | 0.8800 |
217 | 7ZO | 0.8799 |
218 | FT6 | 0.8798 |
219 | UN9 | 0.8798 |
220 | NIF | 0.8795 |
221 | XYP XYS | 0.8795 |
222 | ZEC | 0.8793 |
223 | XYP AHR | 0.8791 |
224 | FY8 | 0.8791 |
225 | 0LA | 0.8788 |
226 | 7D7 | 0.8784 |
227 | 5ER | 0.8783 |
228 | 6DQ | 0.8782 |
229 | 8HG | 0.8781 |
230 | HFT | 0.8781 |
231 | FTU | 0.8780 |
232 | 35K | 0.8779 |
233 | GO8 | 0.8779 |
234 | 8DA | 0.8778 |
235 | JA3 | 0.8777 |
236 | PMP | 0.8776 |
237 | QUB | 0.8776 |
238 | XIF XYP | 0.8774 |
239 | MFR | 0.8773 |
240 | BQ2 | 0.8773 |
241 | ZEA | 0.8772 |
242 | 4QY | 0.8772 |
243 | UQ1 | 0.8770 |
244 | LFN | 0.8769 |
245 | DTR | 0.8767 |
246 | M9K | 0.8766 |
247 | A05 | 0.8765 |
248 | XDL XYP | 0.8764 |
249 | B56 | 0.8763 |
250 | MUX | 0.8763 |
251 | DE7 | 0.8761 |
252 | ITE | 0.8757 |
253 | 5S9 | 0.8754 |
254 | 1EB | 0.8753 |
255 | 13A | 0.8752 |
256 | 5WK | 0.8752 |
257 | 4I8 | 0.8752 |
258 | Q8G | 0.8751 |
259 | D80 | 0.8751 |
260 | N2M | 0.8749 |
261 | XYS XYP | 0.8747 |
262 | JRO | 0.8746 |
263 | 2P3 | 0.8746 |
264 | 833 | 0.8745 |
265 | BXS | 0.8745 |
266 | GZV | 0.8744 |
267 | IDD | 0.8740 |
268 | 5XK | 0.8738 |
269 | PXP | 0.8738 |
270 | 5GV | 0.8737 |
271 | Y3J | 0.8734 |
272 | CX4 | 0.8733 |
273 | 4R1 | 0.8732 |
274 | HNT | 0.8731 |
275 | TAL | 0.8730 |
276 | HWH | 0.8728 |
277 | ASE | 0.8725 |
278 | ZEZ | 0.8724 |
279 | 9BF | 0.8719 |
280 | 3UG | 0.8718 |
281 | Q8D | 0.8717 |
282 | LOT | 0.8716 |
283 | J38 | 0.8715 |
284 | 2J1 | 0.8715 |
285 | ITW | 0.8713 |
286 | IAC | 0.8712 |
287 | PLP PMP | 0.8710 |
288 | AFX | 0.8709 |
289 | MTH | 0.8703 |
290 | JXT | 0.8702 |
291 | SKF | 0.8701 |
292 | 3IL | 0.8700 |
293 | RKY | 0.8700 |
294 | EKH | 0.8699 |
295 | 7FU | 0.8699 |
296 | 4FE | 0.8698 |
297 | NQ8 | 0.8698 |
298 | ESJ | 0.8698 |
299 | RUG | 0.8695 |
300 | GAL FUC | 0.8695 |
301 | JYK | 0.8694 |
302 | XYP XIF | 0.8687 |
303 | SG2 | 0.8687 |
304 | BG6 | 0.8685 |
305 | ALJ | 0.8680 |
306 | B41 | 0.8680 |
307 | NXB | 0.8680 |
308 | EAE | 0.8678 |
309 | C0V | 0.8676 |
310 | SCT | 0.8675 |
311 | 8RK | 0.8675 |
312 | SJK | 0.8672 |
313 | J3Z | 0.8667 |
314 | STV | 0.8662 |
315 | 6ZW | 0.8661 |
316 | DT7 | 0.8659 |
317 | 1KN | 0.8659 |
318 | DT9 | 0.8659 |
319 | L3L | 0.8657 |
320 | V13 | 0.8656 |
321 | LI7 | 0.8652 |
322 | 6HP | 0.8648 |
323 | 2L1 | 0.8645 |
324 | EMU | 0.8644 |
325 | 5WN | 0.8643 |
326 | CNI | 0.8637 |
327 | 5TY | 0.8637 |
328 | PUR | 0.8636 |
329 | WA2 | 0.8636 |
330 | 1QP | 0.8635 |
331 | NK5 | 0.8634 |
332 | HRD | 0.8629 |
333 | GI1 | 0.8622 |
334 | RPN | 0.8621 |
335 | S8G | 0.8615 |
336 | H0V | 0.8614 |
337 | OX2 | 0.8613 |
338 | 2KU | 0.8609 |
339 | C9M | 0.8609 |
340 | 1Q1 | 0.8607 |
341 | GXG | 0.8606 |
342 | NTF | 0.8606 |
343 | AOY | 0.8603 |
344 | H35 | 0.8601 |
345 | PLR | 0.8601 |
346 | 0K7 | 0.8598 |
347 | RVE | 0.8594 |
348 | ZAR | 0.8592 |
349 | EXX | 0.8591 |
350 | IFM BGC | 0.8580 |
351 | MPP | 0.8572 |
352 | 9MR | 0.8572 |
353 | BZM | 0.8567 |
354 | EMO | 0.8557 |
355 | 3D3 | 0.8555 |
356 | 4Z1 | 0.8554 |
357 | ZIP | 0.8534 |
358 | NY4 | 0.8520 |
359 | 3JN | 0.8503 |