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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 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 6RGD | - | K2W | C24 H29 N11 O7 | c1nc(c2c(n.... |
4 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
5 | 6RC5 | - | JYB | C9 H9 N5 | CCn1c(nc2c.... |
6 | 6RBX | - | JYT | C8 H10 Br N5 O | c1nc(c2c(n.... |
7 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
8 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
9 | 6RBO | - | JXQ | C11 H13 N5 | C#CCCCCn1c.... |
10 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
11 | 6RR2 | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
12 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
13 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
14 | 6RG8 | - | K2K | C19 H21 N11 O3 | c1nc(c2c(n.... |
15 | 6RBV | - | JYE | C8 H9 Br N8 | c1nc(c2c(n.... |
16 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
17 | 6RGB | - | K38 | C23 H27 N11 O7 | c1nc(c2c(n.... |
18 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
19 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
20 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
21 | 6RGC | - | K3H | C24 H29 N11 O7 | CN(CC#Cc1n.... |
22 | 6RBU | - | JYK | C7 H7 Br N8 | c1nc(c2c(n.... |
23 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
24 | 6RBY | - | JYW | C9 H12 Br N5 O | c1nc(c2c(n.... |
25 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
26 | 6RC3 | - | JXW | C8 H10 Cl N5 | Cc1nc2c(nc.... |
27 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
28 | 6RBP | - | JYN | C9 H12 N8 | c1nc(c2c(n.... |
29 | 6RC4 | - | JXZ | C8 H11 N5 O | Cc1nc2c(nc.... |
30 | 6RBS | - | JXT | C10 H10 Br N5 | C#CCCCn1c2.... |
31 | 6RBR | - | JXN | C7 H8 Br N5 | CCn1c2c(c(.... |
32 | 6RG9 | - | K3K | C23 H26 N10 O8 | c1nc(c2c(n.... |
33 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
34 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
35 | 6RGA | - | K3E | C23 H27 N11 O7 | c1nc(c2c(n.... |
36 | 6RBW | - | JXB | C9 H11 Br N8 | c1nc(c2c(n.... |
37 | 6RBQ | - | JYQ | C11 H15 N5 O S | CC(=O)SCCC.... |
38 | 6RBZ | - | JXK | C8 H11 Br N6 | c1nc(c2c(n.... |
39 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
40 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
41 | 6RC2 | - | JY2 | C11 H13 N5 | Cc1nc2c(nc.... |
42 | 6RG7 | - | K2H | C19 H21 N11 O3 | CN(CC#Cc1[.... |
43 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
44 | 6RC6 | - | JY5 | C13 H15 N5 O2 | c1nc(c2c(n.... |
45 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 6RGD | - | K2W | C24 H29 N11 O7 | c1nc(c2c(n.... |
4 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
5 | 6RC5 | - | JYB | C9 H9 N5 | CCn1c(nc2c.... |
6 | 6RBX | - | JYT | C8 H10 Br N5 O | c1nc(c2c(n.... |
7 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
8 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
9 | 6RBO | - | JXQ | C11 H13 N5 | C#CCCCCn1c.... |
10 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
11 | 6RR2 | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
12 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
13 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
14 | 6RG8 | - | K2K | C19 H21 N11 O3 | c1nc(c2c(n.... |
15 | 6RBV | - | JYE | C8 H9 Br N8 | c1nc(c2c(n.... |
16 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
17 | 6RGB | - | K38 | C23 H27 N11 O7 | c1nc(c2c(n.... |
18 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
19 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
20 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
21 | 6RGC | - | K3H | C24 H29 N11 O7 | CN(CC#Cc1n.... |
22 | 6RBU | - | JYK | C7 H7 Br N8 | c1nc(c2c(n.... |
23 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
24 | 6RBY | - | JYW | C9 H12 Br N5 O | c1nc(c2c(n.... |
25 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
26 | 6RC3 | - | JXW | C8 H10 Cl N5 | Cc1nc2c(nc.... |
27 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
28 | 6RBP | - | JYN | C9 H12 N8 | c1nc(c2c(n.... |
29 | 6RC4 | - | JXZ | C8 H11 N5 O | Cc1nc2c(nc.... |
30 | 6RBS | - | JXT | C10 H10 Br N5 | C#CCCCn1c2.... |
31 | 6RBR | - | JXN | C7 H8 Br N5 | CCn1c2c(c(.... |
32 | 6RG9 | - | K3K | C23 H26 N10 O8 | c1nc(c2c(n.... |
33 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
34 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
35 | 6RGA | - | K3E | C23 H27 N11 O7 | c1nc(c2c(n.... |
36 | 6RBW | - | JXB | C9 H11 Br N8 | c1nc(c2c(n.... |
37 | 6RBQ | - | JYQ | C11 H15 N5 O S | CC(=O)SCCC.... |
38 | 6RBZ | - | JXK | C8 H11 Br N6 | c1nc(c2c(n.... |
39 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
40 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
41 | 6RC2 | - | JY2 | C11 H13 N5 | Cc1nc2c(nc.... |
42 | 6RG7 | - | K2H | C19 H21 N11 O3 | CN(CC#Cc1[.... |
43 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
44 | 6RC6 | - | JY5 | C13 H15 N5 O2 | c1nc(c2c(n.... |
45 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 5NB | 1 | 1 |
2 | Z8B | 0.686567 | 0.878378 |
3 | 8BR | 0.676471 | 0.842105 |
4 | 5CI | 0.605263 | 0.905405 |
5 | 3BH | 0.53125 | 0.898551 |
6 | N8M | 0.486111 | 0.821918 |
7 | ZNB | 0.469388 | 0.807229 |
8 | A8M | 0.45 | 0.7625 |
9 | 5N5 | 0.449275 | 0.910448 |
10 | O8M | 0.426829 | 0.8 |
11 | M8M | 0.421687 | 0.705882 |
12 | C8M | 0.416667 | 0.769231 |
13 | M8E | 0.41573 | 0.674157 |
14 | 3F5 | 0.404762 | 0.789474 |
15 | K3E | 0.40404 | 0.849315 |
No: | Ligand | Similarity coefficient |
---|
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ADN | 0.9736 |
2 | AD3 | 0.9714 |
3 | 5CD | 0.9634 |
4 | NOS | 0.9618 |
5 | 4UO | 0.9588 |
6 | GMP | 0.9579 |
7 | CFE | 0.9551 |
8 | 1DA | 0.9533 |
9 | 5AD | 0.9528 |
10 | MTH | 0.9525 |
11 | MTA | 0.9518 |
12 | PRH | 0.9488 |
13 | MTP | 0.9458 |
14 | 5FD | 0.9453 |
15 | MDR | 0.9451 |
16 | NWW | 0.9445 |
17 | 6CR | 0.9437 |
18 | HPR | 0.9431 |
19 | F01 | 0.9429 |
20 | MTI | 0.9425 |
21 | DBM | 0.9416 |
22 | TAL | 0.9415 |
23 | Y3J | 0.9413 |
24 | RFZ | 0.9412 |
25 | FTU | 0.9407 |
26 | MTM | 0.9405 |
27 | 9DI | 0.9402 |
28 | M2T | 0.9398 |
29 | A4D | 0.9397 |
30 | 3AD | 0.9396 |
31 | 6MD | 0.9395 |
32 | EKH | 0.9389 |
33 | RAB | 0.9386 |
34 | 2FA | 0.9386 |
35 | TBN | 0.9382 |
36 | PUR | 0.9382 |
37 | IMH | 0.9377 |
38 | 3D1 | 0.9376 |
39 | UA2 | 0.9373 |
40 | 5ID | 0.9372 |
41 | THM | 0.9368 |
42 | RPP | 0.9363 |
43 | FMB | 0.9363 |
44 | XYA | 0.9359 |
45 | ARJ | 0.9357 |
46 | NOC | 0.9357 |
47 | FMC | 0.9353 |
48 | A | 0.9327 |
49 | 5UD | 0.9321 |
50 | 5F1 | 0.9314 |
51 | MCF | 0.9313 |
52 | CTN | 0.9296 |
53 | 0DN | 0.9291 |
54 | 8HG | 0.9290 |
55 | FM2 | 0.9290 |
56 | 2FD | 0.9260 |
57 | MCY | 0.9253 |
58 | AFX | 0.9251 |
59 | GNG | 0.9238 |
60 | 5BT | 0.9238 |
61 | URI | 0.9235 |
62 | 3DH | 0.9233 |
63 | NWQ | 0.9232 |
64 | MG7 | 0.9225 |
65 | CL9 | 0.9222 |
66 | FM1 | 0.9217 |
67 | 26A | 0.9210 |
68 | DCF | 0.9199 |
69 | 5I5 | 0.9185 |
70 | IMG | 0.9172 |
71 | CC5 | 0.9167 |
72 | A4G | 0.9145 |
73 | H7S | 0.9127 |
74 | B86 | 0.9120 |
75 | 13A | 0.9118 |
76 | 5MD | 0.9118 |
77 | ZAS | 0.9092 |
78 | SCT | 0.9088 |
79 | DK4 | 0.9081 |
80 | CDY | 0.9075 |
81 | URD | 0.9072 |
82 | MZR | 0.9063 |
83 | 38B | 0.9060 |
84 | DBS | 0.9051 |
85 | ID2 | 0.9046 |
86 | DUR | 0.9042 |
87 | 7D7 | 0.9040 |
88 | Z57 | 0.9037 |
89 | CTD | 0.9037 |
90 | HO4 | 0.9025 |
91 | 3DT | 0.9022 |
92 | TO1 | 0.9019 |
93 | GEO | 0.9016 |
94 | NNR | 0.9014 |
95 | DNB | 0.9010 |
96 | I5A | 0.9008 |
97 | 7CI | 0.9002 |
98 | ACE TRP | 0.8980 |
99 | 5AE | 0.8976 |
100 | ZYW | 0.8975 |
101 | AHU | 0.8969 |
102 | LLT | 0.8965 |
103 | UUA | 0.8963 |
104 | DCZ | 0.8960 |
105 | 9UL | 0.8959 |
106 | TYU | 0.8958 |
107 | H4B | 0.8921 |
108 | A3N | 0.8915 |
109 | 8DA | 0.8915 |
110 | 3RP | 0.8914 |
111 | XYP AHR | 0.8913 |
112 | ZYV | 0.8911 |
113 | BHS | 0.8903 |
114 | TMC | 0.8902 |
115 | XTS | 0.8885 |
116 | THU | 0.8880 |
117 | Q5M | 0.8876 |
118 | 1Q4 | 0.8873 |
119 | BVD | 0.8865 |
120 | 3L1 | 0.8861 |
121 | QQY | 0.8847 |
122 | SGP | 0.8844 |
123 | H2B | 0.8836 |
124 | A7M | 0.8836 |
125 | IXM | 0.8835 |
126 | GA2 | 0.8831 |
127 | XYP XDN | 0.8830 |
128 | MEX | 0.8828 |
129 | 39Z | 0.8816 |
130 | QQX | 0.8806 |
131 | 4AB | 0.8804 |
132 | ACK | 0.8803 |
133 | BRD | 0.8798 |
134 | DKZ | 0.8798 |
135 | ZSP | 0.8791 |
136 | 2TU | 0.8790 |
137 | X2M | 0.8782 |
138 | 092 | 0.8780 |
139 | 3QI | 0.8778 |
140 | MPU | 0.8771 |
141 | 5V7 | 0.8766 |
142 | XYP XYP | 0.8765 |
143 | TRP | 0.8765 |
144 | SGV | 0.8764 |
145 | HBI | 0.8759 |
146 | A4Q | 0.8757 |
147 | ZEB | 0.8756 |
148 | XIL | 0.8751 |
149 | AJ4 | 0.8749 |
150 | HDU | 0.8748 |
151 | AMP | 0.8741 |
152 | 3WO | 0.8739 |
153 | 3WN | 0.8739 |
154 | IMP | 0.8738 |
155 | XDL XYP | 0.8736 |
156 | XYP XIF | 0.8735 |
157 | XIF XYP | 0.8735 |
158 | P2L | 0.8735 |
159 | 92O | 0.8732 |
160 | XYS XYP | 0.8731 |
161 | ER6 | 0.8730 |
162 | AOC | 0.8730 |
163 | 5JT | 0.8724 |
164 | LVY | 0.8718 |
165 | 22L | 0.8715 |
166 | NXB | 0.8715 |
167 | 0GA | 0.8707 |
168 | 64I | 0.8694 |
169 | 0Q2 | 0.8689 |
170 | 89J | 0.8687 |
171 | XYS XYS | 0.8680 |
172 | BIO | 0.8676 |
173 | AOJ | 0.8673 |
174 | AUE | 0.8672 |
175 | KP2 | 0.8671 |
176 | C2M | 0.8670 |
177 | TMP | 0.8670 |
178 | 96Z | 0.8668 |
179 | AWE | 0.8660 |
180 | 6ZW | 0.8656 |
181 | DHZ | 0.8656 |
182 | JAK | 0.8651 |
183 | AUG | 0.8651 |
184 | A8Q | 0.8651 |
185 | OVE | 0.8646 |
186 | Q11 | 0.8646 |
187 | 4E5 | 0.8640 |
188 | EAT | 0.8639 |
189 | 0OK | 0.8635 |
190 | PIR | 0.8635 |
191 | ISX | 0.8634 |
192 | QME | 0.8633 |
193 | EF2 | 0.8629 |
194 | 14Z | 0.8624 |
195 | EV2 | 0.8624 |
196 | BGC GAL | 0.8623 |
197 | IMQ | 0.8622 |
198 | GN6 | 0.8621 |
199 | 7EH | 0.8618 |
200 | 6J9 | 0.8616 |
201 | 3AK | 0.8613 |
202 | A4N | 0.8613 |
203 | 54E | 0.8601 |
204 | M02 | 0.8601 |
205 | CTE | 0.8600 |
206 | 4OG | 0.8596 |
207 | SBI | 0.8592 |
208 | GW3 | 0.8591 |
209 | Y70 | 0.8590 |
210 | 6EL | 0.8583 |
211 | QUE | 0.8581 |
212 | B2X | 0.8577 |
213 | JF8 | 0.8573 |
214 | SA0 | 0.8569 |
215 | XYP XYS | 0.8567 |
216 | NIY | 0.8561 |
217 | NWD | 0.8560 |
218 | ZIQ | 0.8556 |
219 | WCU | 0.8549 |
220 | 7FZ | 0.8546 |
221 | NQ7 | 0.8536 |
222 | DTR | 0.8536 |
223 | 3WK | 0.8521 |
224 | Q4G | 0.8520 |
This union binding pocket(no: 1) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5dhu.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5dhu.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |