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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 | 4ASJ | Kd = 0.028 uM | N6A | C18 H18 N4 O4 S | CN(C1=C(N(.... |
2 | 1G1L | - | DAU | C16 H26 N2 O16 P2 | CC1=CN(C(=.... |
3 | 4B42 | - | 942 | C16 H20 N4 O3 | CCCCN1C(=C.... |
4 | 4B4G | ic50 = 0.175 uM | KKT | C16 H22 N4 O4 S | CCCCS(=O)(.... |
5 | 4B4B | - | GJB | C12 H12 N2 O3 | c1ccc(cc1).... |
6 | 4B4M | ic50 = 0.205 uM | JWT | C18 H17 F N4 O4 S | CN(C1=C(N(.... |
7 | 3ZLK | ic50 = 1.32 uM | Y46 | C17 H16 N4 O4 S | c1ccc(cc1).... |
8 | 4B2W | - | BZ0 | C18 H16 N4 O3 | c1ccc(cc1).... |
9 | 1G0R | - | THM | C10 H14 N2 O5 | CC1=CN(C(=.... |
10 | 4ARW | Kd = 0.074 uM | HNR | C15 H20 N4 O4 S | CCCCN1C(=C.... |
11 | 3ZLL | Kd = 0.395 uM | 4WF | C11 H11 N3 O3 | c1ccc(cc1).... |
12 | 4B5B | ic50 = 0.387 uM | BBE | C19 H20 N4 O4 S | Cc1cccc(c1.... |
13 | 4ASY | - | N5Y | C19 H18 N4 O3 | CN(C1=C(N(.... |
14 | 1FXO | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
15 | 4B3U | ic50 = 4.7 uM | NWL | C13 H16 N4 O2 | CCNC1=C(N(.... |
16 | 4B2X | - | NIQ | C13 H22 N4 O2 | CCCCN1C(=C.... |
17 | 1IIM | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
18 | 1IIN | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
19 | 1MP3 | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
20 | 1MP4 | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
21 | 3PKQ | - | DGT | C10 H16 N5 O13 P3 | c1nc2c(n1[.... |
22 | 6B5E | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
23 | 6B5K | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
24 | 1LVW | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4ASJ | Kd = 0.028 uM | N6A | C18 H18 N4 O4 S | CN(C1=C(N(.... |
2 | 1G1L | - | DAU | C16 H26 N2 O16 P2 | CC1=CN(C(=.... |
3 | 4B42 | - | 942 | C16 H20 N4 O3 | CCCCN1C(=C.... |
4 | 4B4G | ic50 = 0.175 uM | KKT | C16 H22 N4 O4 S | CCCCS(=O)(.... |
5 | 4B4B | - | GJB | C12 H12 N2 O3 | c1ccc(cc1).... |
6 | 4B4M | ic50 = 0.205 uM | JWT | C18 H17 F N4 O4 S | CN(C1=C(N(.... |
7 | 3ZLK | ic50 = 1.32 uM | Y46 | C17 H16 N4 O4 S | c1ccc(cc1).... |
8 | 4B2W | - | BZ0 | C18 H16 N4 O3 | c1ccc(cc1).... |
9 | 1G0R | - | THM | C10 H14 N2 O5 | CC1=CN(C(=.... |
10 | 4ARW | Kd = 0.074 uM | HNR | C15 H20 N4 O4 S | CCCCN1C(=C.... |
11 | 3ZLL | Kd = 0.395 uM | 4WF | C11 H11 N3 O3 | c1ccc(cc1).... |
12 | 4B5B | ic50 = 0.387 uM | BBE | C19 H20 N4 O4 S | Cc1cccc(c1.... |
13 | 4ASY | - | N5Y | C19 H18 N4 O3 | CN(C1=C(N(.... |
14 | 1FXO | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
15 | 4B3U | ic50 = 4.7 uM | NWL | C13 H16 N4 O2 | CCNC1=C(N(.... |
16 | 4B2X | - | NIQ | C13 H22 N4 O2 | CCCCN1C(=C.... |
17 | 1IIM | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
18 | 1IIN | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
19 | 1MP3 | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
20 | 1MP4 | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
21 | 3PKQ | - | DGT | C10 H16 N5 O13 P3 | c1nc2c(n1[.... |
22 | 6B5E | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
23 | 6B5K | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
24 | 1LVW | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GJB | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 3G3 | 0.9408 |
2 | TPM | 0.9407 |
3 | 0X2 | 0.9368 |
4 | MJW | 0.9316 |
5 | D8Y | 0.9302 |
6 | T07 | 0.9251 |
7 | AOY | 0.9231 |
8 | BG8 | 0.9201 |
9 | LJ1 | 0.9197 |
10 | CBE | 0.9197 |
11 | 6NJ | 0.9196 |
12 | WCU | 0.9182 |
13 | 1Q4 | 0.9179 |
14 | L12 | 0.9175 |
15 | T03 | 0.9173 |
16 | UAY | 0.9164 |
17 | IW1 | 0.9162 |
18 | IW2 | 0.9160 |
19 | 9JT | 0.9138 |
20 | 3WK | 0.9133 |
21 | DX6 | 0.9123 |
22 | C4E | 0.9113 |
23 | H0V | 0.9111 |
24 | F18 | 0.9111 |
25 | LR2 | 0.9085 |
26 | 6DQ | 0.9080 |
27 | LJ2 | 0.9078 |
28 | AP6 | 0.9076 |
29 | RNK | 0.9074 |
30 | NW1 | 0.9071 |
31 | 3IP | 0.9070 |
32 | XYS XYS | 0.9065 |
33 | DFL | 0.9065 |
34 | 3WO | 0.9064 |
35 | 3WN | 0.9064 |
36 | DCN | 0.9063 |
37 | B5A | 0.9062 |
38 | TYP | 0.9056 |
39 | XYP XYP | 0.9051 |
40 | 5S9 | 0.9037 |
41 | 1V4 | 0.9030 |
42 | TH1 | 0.9026 |
43 | SJR | 0.9022 |
44 | XYP XYS | 0.9010 |
45 | D64 | 0.9006 |
46 | OA4 | 0.8998 |
47 | 5VU | 0.8998 |
48 | TQ3 | 0.8996 |
49 | IEE | 0.8986 |
50 | 7G0 | 0.8986 |
51 | 20D | 0.8975 |
52 | IMK | 0.8960 |
53 | 397 | 0.8960 |
54 | FY8 | 0.8959 |
55 | 6WR | 0.8955 |
56 | 6IP | 0.8955 |
57 | VT3 | 0.8952 |
58 | M3W | 0.8952 |
59 | TQ4 | 0.8947 |
60 | GJG | 0.8946 |
61 | GEN | 0.8944 |
62 | 6QT | 0.8934 |
63 | RCM | 0.8930 |
64 | OLU | 0.8917 |
65 | NXB | 0.8910 |
66 | ZRK | 0.8909 |
67 | 6BK | 0.8907 |
68 | 47X | 0.8906 |
69 | ZRL | 0.8902 |
70 | CMG | 0.8900 |
71 | 6H2 | 0.8900 |
72 | WLH | 0.8896 |
73 | 1V3 | 0.8894 |
74 | 2M7 | 0.8893 |
75 | KBA | 0.8892 |
76 | 1V1 | 0.8892 |
77 | 7EH | 0.8887 |
78 | SFY | 0.8886 |
79 | 0SY | 0.8885 |
80 | P2L | 0.8884 |
81 | 3GX | 0.8883 |
82 | XDL XYP | 0.8882 |
83 | 68B | 0.8882 |
84 | 7EL | 0.8878 |
85 | NAR | 0.8875 |
86 | 26C | 0.8873 |
87 | 4WF | 0.8872 |
88 | 0ON | 0.8871 |
89 | 0XR | 0.8869 |
90 | H35 | 0.8869 |
91 | CHQ | 0.8869 |
92 | EXG | 0.8867 |
93 | 3F4 | 0.8867 |
94 | 3D8 | 0.8867 |
95 | DE7 | 0.8863 |
96 | F40 | 0.8863 |
97 | SZ5 | 0.8861 |
98 | GB4 | 0.8861 |
99 | RGK | 0.8860 |
100 | 4K2 | 0.8858 |
101 | P4T | 0.8856 |
102 | IW4 | 0.8853 |
103 | 7ZO | 0.8850 |
104 | C2M | 0.8848 |
105 | A73 | 0.8848 |
106 | 5OR | 0.8846 |
107 | 8M5 | 0.8845 |
108 | PMM | 0.8844 |
109 | G2V | 0.8841 |
110 | STL | 0.8840 |
111 | H4B | 0.8840 |
112 | LVY | 0.8838 |
113 | C5Q | 0.8834 |
114 | 0DF | 0.8834 |
115 | 2QU | 0.8833 |
116 | 3JN | 0.8832 |
117 | RE2 | 0.8831 |
118 | EES | 0.8830 |
119 | NKI | 0.8828 |
120 | A18 | 0.8828 |
121 | 1A6 | 0.8827 |
122 | ERZ | 0.8826 |
123 | 38E | 0.8826 |
124 | 3IB | 0.8818 |
125 | 833 | 0.8817 |
126 | YX1 | 0.8815 |
127 | AX5 | 0.8814 |
128 | 7FZ | 0.8813 |
129 | S8P | 0.8810 |
130 | FNA | 0.8809 |
131 | PE2 | 0.8805 |
132 | 3G1 | 0.8805 |
133 | NAL | 0.8804 |
134 | 7L4 | 0.8803 |
135 | ESE | 0.8801 |
136 | 2L1 | 0.8801 |
137 | 25F | 0.8800 |
138 | 5M2 | 0.8799 |
139 | 2L2 | 0.8797 |
140 | E9L | 0.8797 |
141 | 3JL | 0.8796 |
142 | XYP XDN | 0.8794 |
143 | 4CN | 0.8792 |
144 | OJD | 0.8791 |
145 | FD7 | 0.8788 |
146 | AVX | 0.8783 |
147 | IDD | 0.8782 |
148 | 5ER | 0.8780 |
149 | ZEA | 0.8778 |
150 | 2P3 | 0.8777 |
151 | IW5 | 0.8777 |
152 | 4JV | 0.8775 |
153 | P4L | 0.8774 |
154 | H2B | 0.8773 |
155 | STZ | 0.8772 |
156 | U13 | 0.8770 |
157 | FCW | 0.8770 |
158 | S0D | 0.8768 |
159 | TCL | 0.8767 |
160 | PLP | 0.8765 |
161 | YTZ | 0.8764 |
162 | UN4 | 0.8763 |
163 | QME | 0.8761 |
164 | 5CK | 0.8760 |
165 | 4AF | 0.8759 |
166 | 08C | 0.8756 |
167 | EF2 | 0.8749 |
168 | 6J5 | 0.8748 |
169 | 96Z | 0.8748 |
170 | TRP | 0.8748 |
171 | NIY | 0.8748 |
172 | 5NN | 0.8747 |
173 | DX2 | 0.8747 |
174 | 8KW | 0.8746 |
175 | ZTW | 0.8746 |
176 | 3JC | 0.8744 |
177 | MW5 | 0.8743 |
178 | 5TO | 0.8742 |
179 | ADN | 0.8741 |
180 | 0OK | 0.8740 |
181 | 7PS | 0.8737 |
182 | CDJ | 0.8737 |
183 | TGW | 0.8731 |
184 | ZIP | 0.8731 |
185 | 4FE | 0.8730 |
186 | H2W | 0.8729 |
187 | XYS XYP | 0.8729 |
188 | 5R8 | 0.8728 |
189 | LJ4 | 0.8727 |
190 | 4BX | 0.8725 |
191 | A51 | 0.8725 |
192 | XDN XYP | 0.8720 |
193 | H75 | 0.8720 |
194 | 4ZF | 0.8718 |
195 | 2LT | 0.8714 |
196 | EQW | 0.8714 |
197 | JOE | 0.8712 |
198 | AUY | 0.8707 |
199 | HBI | 0.8706 |
200 | 5R9 | 0.8704 |
201 | 2JX | 0.8704 |
202 | 0NJ | 0.8702 |
203 | L2K | 0.8702 |
204 | LI7 | 0.8701 |
205 | XIL | 0.8701 |
206 | CMP | 0.8699 |
207 | 536 | 0.8697 |
208 | FPL | 0.8696 |
209 | VJJ | 0.8689 |
210 | SOJ | 0.8686 |
211 | 1CY | 0.8684 |
212 | VIB | 0.8681 |
213 | 1V8 | 0.8679 |
214 | FT6 | 0.8678 |
215 | NYJ | 0.8676 |
216 | H4T | 0.8674 |
217 | BSU | 0.8671 |
218 | CX5 | 0.8668 |
219 | 531 | 0.8666 |
220 | 4EU | 0.8665 |
221 | 8BD | 0.8663 |
222 | D59 | 0.8661 |
223 | Q5M | 0.8659 |
224 | 2Q0 | 0.8658 |
225 | 120 | 0.8655 |
226 | W8L | 0.8654 |
227 | JF8 | 0.8654 |
228 | 27F | 0.8654 |
229 | MQ1 | 0.8651 |
230 | 3AK | 0.8650 |
231 | 3SU | 0.8644 |
232 | QC1 | 0.8639 |
233 | JON | 0.8637 |
234 | ZYC | 0.8635 |
235 | A6H | 0.8635 |
236 | AGI | 0.8635 |
237 | BC3 | 0.8633 |
238 | 6WU | 0.8632 |
239 | 5F1 | 0.8632 |
240 | WG8 | 0.8632 |
241 | BMZ | 0.8631 |
242 | BJ4 | 0.8627 |
243 | LU2 | 0.8626 |
244 | JA3 | 0.8623 |
245 | YUG | 0.8621 |
246 | TMG | 0.8620 |
247 | EAT | 0.8620 |
248 | Y27 | 0.8617 |
249 | A8S | 0.8616 |
250 | GFE | 0.8613 |
251 | XIF XYP | 0.8607 |
252 | XYP XIF | 0.8607 |
253 | J84 | 0.8600 |
254 | 83D | 0.8599 |
255 | MJ5 | 0.8597 |
256 | AUE | 0.8594 |
257 | MMS | 0.8593 |
258 | S7D | 0.8593 |
259 | 205 | 0.8591 |
260 | AUG | 0.8587 |
261 | BIO | 0.8586 |
262 | FER | 0.8584 |
263 | 0QA | 0.8575 |
264 | GJK | 0.8568 |
265 | 42R | 0.8567 |
266 | TB8 | 0.8564 |
267 | FT3 | 0.8562 |
268 | IPJ | 0.8560 |
269 | JNW | 0.8551 |
270 | GAT | 0.8551 |
271 | 5E5 | 0.8549 |
272 | 16Z | 0.8547 |
273 | LZ5 | 0.8544 |
274 | ENO | 0.8539 |
275 | DHC | 0.8529 |
276 | Y70 | 0.8529 |
277 | 6XC | 0.8523 |
278 | DZ2 | 0.8515 |
279 | G6P | 0.8512 |
280 | K97 | 0.8509 |
281 | 7N8 | 0.8505 |
This union binding pocket(no: 1) in the query (biounit: 4asj.bio1) has 94 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4asj.bio1) has 94 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4asj.bio3) has 133 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 4asj.bio3) has 133 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 4asj.bio2) has 132 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 4asj.bio2) has 132 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 7) in the query (biounit: 4asj.bio4) has 94 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 8) in the query (biounit: 4asj.bio4) has 94 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |