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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 3 families. | |||||
1 | 5A5R | ic50 = 1.3 uM | NP8 | C20 H23 N5 O2 | CC1=Cc2c(c.... |
2 | 5A82 | ic50 = 2.51 uM | YEJ | C20 H28 N4 O4 S | CC1=Cc2ccn.... |
3 | 5A5Q | Kd = 21 uM | 6XC | C14 H18 N4 O | CC1=Cc2ccn.... |
4 | 6S55 | - | KW5 | C17 H21 Br N4 O5 S | C[C@H]1CCC.... |
5 | 5A81 | Kd = 2.9 uM | 78J | C21 H30 N4 O2 | CC1=Cc2ccn.... |
6 | 5A5P | ic50 = 0.1 mM | JTF | C14 H19 N3 O | CC1=Cc2ccc.... |
7 | 4TU4 | Kd = 175 uM | 37N | C18 H16 N2 O5 S | Cc1c(c(on1.... |
8 | 4TZ8 | Kd = 500 uM | 39U | C9 H13 N3 O S | CC1(Cc2c(s.... |
9 | 5A5O | - | J5I | C10 H9 N O | CC1=Cc2ccc.... |
10 | 6HDN | ic50 = 3.16 uM | FZB | C17 H22 N4 O | CC1=Cc2ccn.... |
11 | 6S57 | - | KVT | C20 H28 N4 O5 S | Cc1ccc(cc1.... |
12 | 5A5N | - | 8WS | C11 H21 N3 O3 | CC(=O)NCCC.... |
13 | 4TTE | Kd = 202 uM | 36Z | C13 H14 N2 O3 | Cc1c(c(on1.... |
14 | 4TYL | Kd = 600 uM | 39O | C10 H13 N3 O | Cc1cc2c(cc.... |
15 | 4TZ2 | Kd = 350 uM | 39R | C14 H12 N4 | c1ccc(cc1).... |
16 | 5A83 | ic50 = 0.158 uM | YD3 | C27 H34 N4 O4 S | Cc1cc(cnc1.... |
17 | 5LJ0 | ic50 = 0.00000001 M | 6XX | C28 H35 F2 N5 O3 | Cc1cc(cnc1.... |
18 | 6S56 | - | KVZ | C22 H23 Cl N4 O5 S | CN(C)S(=O).... |
19 | 6VEO | - | YD4 | C26 H33 N5 O4 S | Cc1cc(cnc1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5A5R | ic50 = 1.3 uM | NP8 | C20 H23 N5 O2 | CC1=Cc2c(c.... |
2 | 5A82 | ic50 = 2.51 uM | YEJ | C20 H28 N4 O4 S | CC1=Cc2ccn.... |
3 | 5A5Q | Kd = 21 uM | 6XC | C14 H18 N4 O | CC1=Cc2ccn.... |
4 | 6S55 | - | KW5 | C17 H21 Br N4 O5 S | C[C@H]1CCC.... |
5 | 5A81 | Kd = 2.9 uM | 78J | C21 H30 N4 O2 | CC1=Cc2ccn.... |
6 | 5A5P | ic50 = 0.1 mM | JTF | C14 H19 N3 O | CC1=Cc2ccc.... |
7 | 4TU4 | Kd = 175 uM | 37N | C18 H16 N2 O5 S | Cc1c(c(on1.... |
8 | 4TZ8 | Kd = 500 uM | 39U | C9 H13 N3 O S | CC1(Cc2c(s.... |
9 | 5A5O | - | J5I | C10 H9 N O | CC1=Cc2ccc.... |
10 | 6HDN | ic50 = 3.16 uM | FZB | C17 H22 N4 O | CC1=Cc2ccn.... |
11 | 6S57 | - | KVT | C20 H28 N4 O5 S | Cc1ccc(cc1.... |
12 | 5A5N | - | 8WS | C11 H21 N3 O3 | CC(=O)NCCC.... |
13 | 4TTE | Kd = 202 uM | 36Z | C13 H14 N2 O3 | Cc1c(c(on1.... |
14 | 4TYL | Kd = 600 uM | 39O | C10 H13 N3 O | Cc1cc2c(cc.... |
15 | 4TZ2 | Kd = 350 uM | 39R | C14 H12 N4 | c1ccc(cc1).... |
16 | 5A83 | ic50 = 0.158 uM | YD3 | C27 H34 N4 O4 S | Cc1cc(cnc1.... |
17 | 5LJ0 | ic50 = 0.00000001 M | 6XX | C28 H35 F2 N5 O3 | Cc1cc(cnc1.... |
18 | 6S56 | - | KVZ | C22 H23 Cl N4 O5 S | CN(C)S(=O).... |
19 | 6VEO | - | YD4 | C26 H33 N5 O4 S | Cc1cc(cnc1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | JTF | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | CX4 | 0.9476 |
2 | 6XC | 0.9415 |
3 | C09 | 0.9301 |
4 | D80 | 0.9266 |
5 | HAN | 0.9254 |
6 | 52F | 0.9249 |
7 | Q5M | 0.9220 |
8 | XG1 | 0.9208 |
9 | 3WL | 0.9194 |
10 | ASE | 0.9187 |
11 | HWH | 0.9173 |
12 | R4E | 0.9156 |
13 | AXX | 0.9142 |
14 | L07 | 0.9120 |
15 | D87 | 0.9116 |
16 | EYA | 0.9107 |
17 | JHY | 0.9093 |
18 | 8RK | 0.9090 |
19 | 74Z | 0.9085 |
20 | HA6 | 0.9085 |
21 | EYM | 0.9082 |
22 | QUB | 0.9073 |
23 | ML1 | 0.9046 |
24 | YE7 | 0.9041 |
25 | FZB | 0.9028 |
26 | 1V3 | 0.9024 |
27 | YZ9 | 0.9019 |
28 | 5EZ | 0.9017 |
29 | EY7 | 0.9016 |
30 | JYE | 0.9012 |
31 | 28S | 0.9008 |
32 | 9XZ | 0.8995 |
33 | XJ2 | 0.8979 |
34 | PMM | 0.8973 |
35 | DX2 | 0.8968 |
36 | 0H5 | 0.8965 |
37 | 4ZF | 0.8960 |
38 | BHF | 0.8957 |
39 | 1V4 | 0.8954 |
40 | 9F8 | 0.8954 |
41 | MBP | 0.8948 |
42 | 5P3 | 0.8939 |
43 | ZEA | 0.8938 |
44 | MN QAY | 0.8937 |
45 | M9N | 0.8937 |
46 | NPG | 0.8931 |
47 | JY2 | 0.8929 |
48 | 1Q4 | 0.8928 |
49 | 7M5 | 0.8923 |
50 | 34L | 0.8922 |
51 | 22T | 0.8921 |
52 | M3W | 0.8919 |
53 | 4K2 | 0.8918 |
54 | 1CE | 0.8916 |
55 | 0SX | 0.8915 |
56 | 6JM | 0.8913 |
57 | 3IB | 0.8912 |
58 | OTA | 0.8909 |
59 | ML2 | 0.8903 |
60 | DFL | 0.8902 |
61 | DTQ | 0.8902 |
62 | XZ1 | 0.8900 |
63 | KMP | 0.8900 |
64 | 20D | 0.8899 |
65 | APQ | 0.8896 |
66 | E9L | 0.8896 |
67 | 2T4 | 0.8894 |
68 | AIQ | 0.8892 |
69 | YEX | 0.8892 |
70 | WA2 | 0.8880 |
71 | 5NN | 0.8878 |
72 | CDJ | 0.8877 |
73 | W8L | 0.8875 |
74 | 108 | 0.8875 |
75 | ZIP | 0.8873 |
76 | 1FE | 0.8862 |
77 | 64F | 0.8862 |
78 | AGI | 0.8862 |
79 | KOM | 0.8862 |
80 | 5WM | 0.8861 |
81 | SNB | 0.8859 |
82 | LQG | 0.8858 |
83 | QUE | 0.8858 |
84 | F40 | 0.8853 |
85 | 6JO | 0.8852 |
86 | PIQ | 0.8852 |
87 | AJD | 0.8851 |
88 | DDC | 0.8849 |
89 | 1HP | 0.8848 |
90 | 7M2 | 0.8847 |
91 | VT3 | 0.8840 |
92 | 78P | 0.8837 |
93 | OPA | 0.8836 |
94 | BJ4 | 0.8835 |
95 | T34 | 0.8835 |
96 | CWE | 0.8832 |
97 | Q0K | 0.8830 |
98 | A73 | 0.8830 |
99 | 3WK | 0.8823 |
100 | SZ5 | 0.8812 |
101 | 25F | 0.8812 |
102 | 58N | 0.8811 |
103 | ET0 | 0.8810 |
104 | TWB | 0.8810 |
105 | 3F4 | 0.8810 |
106 | SGW | 0.8807 |
107 | 3GX | 0.8804 |
108 | WLH | 0.8802 |
109 | YM6 | 0.8802 |
110 | H2W | 0.8798 |
111 | 57D | 0.8795 |
112 | 1V1 | 0.8794 |
113 | 8EQ | 0.8792 |
114 | 0DF | 0.8790 |
115 | CMG | 0.8788 |
116 | NAR | 0.8788 |
117 | 5PK | 0.8787 |
118 | RGK | 0.8785 |
119 | NIF | 0.8784 |
120 | B61 | 0.8783 |
121 | LI7 | 0.8782 |
122 | UI2 | 0.8781 |
123 | 7VF | 0.8776 |
124 | 761 | 0.8776 |
125 | P83 | 0.8774 |
126 | JXT | 0.8771 |
127 | 5V7 | 0.8771 |
128 | LU2 | 0.8771 |
129 | EYY | 0.8770 |
130 | EY2 | 0.8770 |
131 | 5WS | 0.8756 |
132 | 2H4 | 0.8755 |
133 | TRP | 0.8754 |
134 | B2E | 0.8752 |
135 | 6QT | 0.8751 |
136 | 3TI | 0.8750 |
137 | 3JC | 0.8746 |
138 | SCE | 0.8744 |
139 | KM2 | 0.8744 |
140 | WUL | 0.8741 |
141 | HBI | 0.8740 |
142 | VKE | 0.8740 |
143 | AC2 | 0.8738 |
144 | 5WT | 0.8734 |
145 | 36I | 0.8734 |
146 | X8E | 0.8730 |
147 | 6GP | 0.8729 |
148 | 32V | 0.8729 |
149 | B23 | 0.8728 |
150 | COL | 0.8727 |
151 | DFV | 0.8727 |
152 | 5WW | 0.8727 |
153 | B4L | 0.8726 |
154 | 2QU | 0.8721 |
155 | 27K | 0.8719 |
156 | 7L4 | 0.8718 |
157 | QS4 | 0.8716 |
158 | PZB | 0.8715 |
159 | FT6 | 0.8715 |
160 | BRY | 0.8709 |
161 | 6DQ | 0.8709 |
162 | 4NR | 0.8707 |
163 | FL8 | 0.8705 |
164 | 3WJ | 0.8704 |
165 | 4UB | 0.8704 |
166 | 7LU | 0.8702 |
167 | H35 | 0.8700 |
168 | H0V | 0.8699 |
169 | 5ER | 0.8698 |
170 | HH6 | 0.8697 |
171 | ZEZ | 0.8696 |
172 | G6P | 0.8694 |
173 | IOP | 0.8692 |
174 | 3WN | 0.8691 |
175 | 3WO | 0.8691 |
176 | NPL | 0.8689 |
177 | DL6 | 0.8688 |
178 | SAK | 0.8686 |
179 | AMR | 0.8677 |
180 | DTR | 0.8676 |
181 | 5WN | 0.8675 |
182 | EMU | 0.8674 |
183 | IK1 | 0.8674 |
184 | NIY | 0.8671 |
185 | PE2 | 0.8670 |
186 | NWD | 0.8670 |
187 | 3SU | 0.8668 |
188 | TQ1 | 0.8667 |
189 | DXK | 0.8666 |
190 | DH2 | 0.8665 |
191 | RDL | 0.8658 |
192 | IQW | 0.8655 |
193 | A0O | 0.8655 |
194 | NU3 | 0.8654 |
195 | RKY | 0.8653 |
196 | 43O | 0.8651 |
197 | 2GQ | 0.8648 |
198 | UN9 | 0.8646 |
199 | EV3 | 0.8645 |
200 | WG8 | 0.8644 |
201 | 96Z | 0.8638 |
202 | O9T | 0.8638 |
203 | NFZ | 0.8636 |
204 | P4L | 0.8636 |
205 | FSE | 0.8634 |
206 | BB4 | 0.8633 |
207 | FHI | 0.8625 |
208 | UN4 | 0.8624 |
209 | BL7 | 0.8622 |
210 | 08C | 0.8620 |
211 | NW1 | 0.8615 |
212 | 8M5 | 0.8613 |
213 | O82 | 0.8613 |
214 | LLG | 0.8612 |
215 | XEZ | 0.8610 |
216 | FC2 | 0.8606 |
217 | PNX | 0.8604 |
218 | DLZ | 0.8601 |
219 | JBB | 0.8591 |
220 | M9K | 0.8589 |
221 | PJK | 0.8589 |
222 | BIT | 0.8587 |
223 | 9BF | 0.8586 |
224 | II4 | 0.8581 |
225 | HMZ | 0.8580 |
226 | SNJ | 0.8578 |
227 | 338 | 0.8577 |
228 | 8YH | 0.8571 |
229 | 2QV | 0.8570 |
230 | 57U | 0.8570 |
231 | CC6 | 0.8560 |
232 | 3RH | 0.8554 |
233 | JAA | 0.8554 |
234 | U4J | 0.8553 |
235 | 1AV | 0.8547 |
236 | DX6 | 0.8544 |
237 | 91F | 0.8540 |
238 | U14 | 0.8529 |
239 | 0NH | 0.8527 |
240 | BG6 | 0.8523 |
This union binding pocket(no: 1) in the query (biounit: 6hdn.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4XUB | 43D | 27.3504 |
2 | 6HAZ | FX5 | 27.6423 |
3 | 6HAZ | FX5 | 27.6423 |
4 | 6DF7 | G9V | 30.7692 |
5 | 6DF7 | G9V | 30.7692 |
6 | 6J3O | B4L | 30.7692 |
7 | 6J3P | B8O | 39.2308 |
8 | 6J3P | B8O | 39.2308 |
9 | 5MG2 | 7M8 | 40 |
10 | 5IGL | BMF | 46.9231 |
11 | 5MLJ | 9ST | 50 |