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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 6 families. | |||||
1 | 2NQ6 | ic50 = 1.5 uM | HM4 | C14 H16 N4 O3 S | CC(C)(C)OC.... |
2 | 4U69 | Ki = 54.8 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
3 | 2G6P | ic50 = 0.6 uM | HM2 | C18 H17 Cl N4 | Cc1c(c(nc(.... |
4 | 4U73 | Ki = 6.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
5 | 4IKT | ic50 = 0.67 uM | TFV | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
6 | 4U6Z | Ki = 3.9 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
7 | 4U70 | Ki = 9.5 uM | Q04 | C8 H18 N O3 P | C1CCC(CC1).... |
8 | 4FLI | ic50 = 3.59 uM | Y16 | C14 H26 N2 O6 | CC(C)(C)/C.... |
9 | 4U6C | Ki = 9.9 uM | Q06 | C8 H18 N O3 P | C1CCC(C1)C.... |
10 | 4IKR | ic50 = 0.59 uM | PVP | C16 H20 Cl N5 O | Cc1c(c(nc(.... |
11 | 4FLK | ic50 = 5.58 uM | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
12 | 4IKU | ic50 = 1.79 uM | SHX | C19 H18 Cl N5 O | Cc1c(c(nc(.... |
13 | 2NQ7 | ic50 = 2.9 uM | HM5 | C14 H16 N4 O2 S | CC(C)(C)C(.... |
14 | 4FLL | ic50 = 5.14 uM | YZ6 | C25 H35 N O6 | CC(C)(C)/C.... |
15 | 4U71 | Ki = 6 uM | Q03 | C7 H16 N O3 P | C1CCC(CC1).... |
16 | 4HXX | - | 1AY | C28 H29 Cl2 N5 | Cc1c(c(nc(.... |
17 | 4IKS | ic50 = 7.23 uM | TFD | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
18 | 4U6E | Ki = 111.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
19 | 4U1B | Ki = 4.9 uM | Q08 | C8 H20 N O3 P | CCCC(CCC)[.... |
20 | 4FLJ | ic50 = 7.45 uM | Y08 | C22 H38 N2 O6 | CC(C)(C)/C.... |
21 | 4IU6 | - | FZ1 | C24 H23 N5 O | COc1ccc(cc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 2NQ6 | ic50 = 1.5 uM | HM4 | C14 H16 N4 O3 S | CC(C)(C)OC.... |
2 | 4U69 | Ki = 54.8 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
3 | 2G6P | ic50 = 0.6 uM | HM2 | C18 H17 Cl N4 | Cc1c(c(nc(.... |
4 | 4U73 | Ki = 6.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
5 | 4IKT | ic50 = 0.67 uM | TFV | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
6 | 4U6Z | Ki = 3.9 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
7 | 4U70 | Ki = 9.5 uM | Q04 | C8 H18 N O3 P | C1CCC(CC1).... |
8 | 4FLI | ic50 = 3.59 uM | Y16 | C14 H26 N2 O6 | CC(C)(C)/C.... |
9 | 4U6C | Ki = 9.9 uM | Q06 | C8 H18 N O3 P | C1CCC(C1)C.... |
10 | 4IKR | ic50 = 0.59 uM | PVP | C16 H20 Cl N5 O | Cc1c(c(nc(.... |
11 | 4FLK | ic50 = 5.58 uM | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
12 | 4IKU | ic50 = 1.79 uM | SHX | C19 H18 Cl N5 O | Cc1c(c(nc(.... |
13 | 2NQ7 | ic50 = 2.9 uM | HM5 | C14 H16 N4 O2 S | CC(C)(C)C(.... |
14 | 4FLL | ic50 = 5.14 uM | YZ6 | C25 H35 N O6 | CC(C)(C)/C.... |
15 | 4U71 | Ki = 6 uM | Q03 | C7 H16 N O3 P | C1CCC(CC1).... |
16 | 4HXX | - | 1AY | C28 H29 Cl2 N5 | Cc1c(c(nc(.... |
17 | 4IKS | ic50 = 7.23 uM | TFD | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
18 | 4U6E | Ki = 111.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
19 | 4U1B | Ki = 4.9 uM | Q08 | C8 H20 N O3 P | CCCC(CCC)[.... |
20 | 4FLJ | ic50 = 7.45 uM | Y08 | C22 H38 N2 O6 | CC(C)(C)/C.... |
21 | 2GG0 | ic50 = 1.7 uM | U11 | C16 H20 F3 N3 O5 | C[C@@H](C(.... |
22 | 1YVM | Ki = 0.4 uM | TMG | C10 H7 N3 S | c1ccc2c(c1.... |
23 | 2GU6 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
24 | 2Q95 | ic50 = 1.6 uM | A05 | C11 H6 Cl N O5 | c1cc(c(cc1.... |
25 | 2GG8 | ic50 = 25 uM | U15 | C20 H31 N3 O5 | Cc1ccc(cc1.... |
26 | 2GTX | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
27 | 2EVC | ic50 = 0.29 uM | FC3 | C12 H7 F3 O3 | c1ccc(c(c1.... |
28 | 4A6W | ic50 = 1.9 uM | 5C1 | C10 H7 Cl N2 O3 | c1ccc(c(c1.... |
29 | 2GG3 | ic50 = 0.58 uM | U13 | C9 H7 F N6 | [H]/N=C/1C.... |
30 | 3D27 | ic50 = 55.7 uM | W29 | C12 H12 O2 S | CCc1ccsc1c.... |
31 | 2GG7 | ic50 = 1.75 uM | U14 | C10 H8 N6 O2 | [H]/N=C1/C.... |
32 | 2GU5 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
33 | 1XNZ | ic50 = 0.24 uM | FCD | C11 H7 Cl O3 | c1ccc(c(c1.... |
34 | 4A6V | ic50 = 1.9 uM | IKY | C11 H7 F3 N2 O3 | c1ccc(c(c1.... |
35 | 1C21 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
36 | 2Q92 | ic50 = 1.1 uM | B23 | C11 H7 N O5 | c1ccc(c(c1.... |
37 | 1C27 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
38 | 1C24 | - | MPJ | C4 H12 N O2 P S | CSCC[C@H](.... |
39 | 2EVO | ic50 = 0.067 uM | CT0 | C10 H13 N3 O2 S | c1csc(n1)N.... |
40 | 2P99 | ic50 = 1.16 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
41 | 2GG9 | ic50 = 3.5 uM | U16 | C22 H35 N3 O5 | CC(C)C[C@H.... |
42 | 2Q94 | ic50 = 0.37 uM | A04 | C12 H7 F3 O4 | c1ccc(c(c1.... |
43 | 2P98 | ic50 = 0.64 uM | YE7 | C12 H10 N4 O | c1ccc2c(c1.... |
44 | 2GGB | ic50 = 12 uM | U17 | C17 H33 N3 O6 | CCCC[C@H](.... |
45 | 2EVM | ic50 = 0.693 uM | FC2 | C11 H6 Cl2 O3 | c1cc(c(cc1.... |
46 | 1C22 | - | MF3 | C5 H8 F3 N O2 S | C(CSC(F)(F.... |
47 | 1C23 | - | MPH | C4 H12 N O3 P S | CSCC[C@H](.... |
48 | 2Q96 | ic50 = 1.2 uM | A18 | C12 H9 Cl O3 | c1ccc(c(c1.... |
49 | 2BB7 | ic50 = 2.14 uM | QMS | C10 H10 N2 O2 S | CS(=O)(=O).... |
50 | 2GG2 | ic50 = 0.25 uM | U12 | C10 H7 F3 N6 | c1cc(cc(c1.... |
51 | 2GGC | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
52 | 2GU4 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
53 | 2Q93 | ic50 = 0.56 uM | B21 | C12 H10 O4 | COc1ccccc1.... |
54 | 2GG5 | ic50 = 0.25 uM | U19 | C10 H7 F3 N6 | [H]/N=C1/C.... |
55 | 3MAT | - | AHH ALA LEU VAL 0A9 | n/a | n/a |
56 | 2P9A | ic50 = 6.56 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
57 | 4IU6 | - | FZ1 | C24 H23 N5 O | COc1ccc(cc.... |
58 | 1QXZ | ic50 = 19 uM | M3C | C8 H14 N2 O2 S2 | CSCC[C@@H].... |
59 | 1QXY | ic50 = 16 uM | M2C | C10 H16 N2 O2 S | CSCC[C@@H].... |
60 | 1QXW | ic50 = 7 uM | M1C | C10 H22 N2 O2 | CCCC[C@@H].... |
61 | 3IU9 | ic50 = 0.24 uM | T07 | C9 H8 Cl2 N4 S | c1cc(c(cc1.... |
62 | 3IU7 | ic50 = 16 uM | FCD | C11 H7 Cl O3 | c1ccc(c(c1.... |
63 | 3PKE | - | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
64 | 3PKB | ic50 = 0.62 uM | Y16 | C14 H26 N2 O6 | CC(C)(C)/C.... |
65 | 3PKA | ic50 = 0.54 uM | Y02 | C23 H37 N O6 | Cc1cc(c(c(.... |
66 | 3PKC | ic50 = 0.96 uM | Y08 | C22 H38 N2 O6 | CC(C)(C)/C.... |
67 | 3IU8 | ic50 = 0.58 uM | T03 | C9 H8 F N3 S | c1cc(ccc1C.... |
68 | 3PKD | ic50 = 0.76 uM | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
69 | 1YJ3 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MPH | 0.9378 |
2 | SKJ | 0.9373 |
3 | G3P | 0.9299 |
4 | TSU | 0.9287 |
5 | SOL | 0.9262 |
6 | 1SA | 0.9231 |
7 | P22 | 0.9211 |
8 | F1A | 0.9151 |
9 | SAN | 0.9147 |
10 | G3H | 0.9133 |
11 | IXW | 0.9124 |
12 | M4S | 0.9120 |
13 | 152 | 0.9100 |
14 | P23 | 0.9092 |
15 | HBU | 0.9090 |
16 | 13P | 0.9088 |
17 | PSJ | 0.9087 |
18 | 0CG | 0.9082 |
19 | MET | 0.9071 |
20 | GLO | 0.9055 |
21 | PNZ | 0.9048 |
22 | SOR | 0.9046 |
23 | ILE | 0.9034 |
24 | FSG | 0.9031 |
25 | ORN | 0.9030 |
26 | 4J8 | 0.9009 |
27 | RHU | 0.9009 |
28 | AOS | 0.9008 |
29 | 1SH | 0.9001 |
30 | ANN | 0.8999 |
31 | GLU | 0.8992 |
32 | XYL | 0.8988 |
33 | 9J3 | 0.8987 |
34 | MD0 | 0.8985 |
35 | FUD | 0.8981 |
36 | 3PG | 0.8976 |
37 | FCR | 0.8974 |
38 | 8K2 | 0.8972 |
39 | NF3 | 0.8965 |
40 | PPR | 0.8963 |
41 | FOC | 0.8962 |
42 | MAH | 0.8962 |
43 | NLE | 0.8961 |
44 | AL0 | 0.8957 |
45 | CUW | 0.8952 |
46 | RUJ | 0.8937 |
47 | 3BU | 0.8935 |
48 | FBS | 0.8934 |
49 | GVM | 0.8932 |
50 | AMS | 0.8932 |
51 | LPK | 0.8929 |
52 | PLU | 0.8928 |
53 | XUL | 0.8928 |
54 | XLS | 0.8926 |
55 | TAR | 0.8921 |
56 | OSE | 0.8921 |
57 | LYS | 0.8920 |
58 | SKG | 0.8917 |
59 | TAG | 0.8910 |
60 | DE5 | 0.8907 |
61 | 4JC | 0.8905 |
62 | RB5 | 0.8903 |
63 | 5XC | 0.8901 |
64 | FQI | 0.8899 |
65 | RNO | 0.8894 |
66 | GCO | 0.8893 |
67 | ONH | 0.8891 |
68 | MTL | 0.8891 |
69 | Q02 | 0.8885 |
70 | Z82 | 0.8884 |
71 | EHM | 0.8883 |
72 | AAS | 0.8883 |
73 | PGH | 0.8882 |
74 | HYA | 0.8878 |
75 | AMH | 0.8877 |
76 | LDP | 0.8876 |
77 | AKG | 0.8874 |
78 | PEP | 0.8870 |
79 | KBZ | 0.8864 |
80 | K6V | 0.8862 |
81 | RAT | 0.8857 |
82 | GZ3 | 0.8854 |
83 | GP9 | 0.8853 |
84 | BPN | 0.8851 |
85 | Q03 | 0.8850 |
86 | KMT | 0.8849 |
87 | 1M2 | 0.8848 |
88 | DPF | 0.8846 |
89 | Q06 | 0.8842 |
90 | SHV | 0.8840 |
91 | GGL | 0.8838 |
92 | 259 | 0.8835 |
93 | PHB | 0.8835 |
94 | LTL | 0.8833 |
95 | MZT | 0.8833 |
96 | SRT | 0.8833 |
97 | NIZ | 0.8832 |
98 | GLN | 0.8832 |
99 | DZA | 0.8829 |
100 | MPJ | 0.8828 |
101 | 2BX | 0.8827 |
102 | PAH | 0.8825 |
103 | 1GP | 0.8822 |
104 | BHA | 0.8821 |
105 | HDL | 0.8821 |
106 | NPO | 0.8820 |
107 | 41K | 0.8819 |
108 | YRL | 0.8818 |
109 | AG2 | 0.8814 |
110 | DOB | 0.8814 |
111 | 3MF | 0.8813 |
112 | LLH | 0.8812 |
113 | LYN | 0.8811 |
114 | 4M0 | 0.8811 |
115 | PAB | 0.8811 |
116 | 5OB | 0.8810 |
117 | 2AS | 0.8804 |
118 | SNO | 0.8804 |
119 | BZ3 | 0.8804 |
120 | DLY | 0.8802 |
121 | MSE | 0.8802 |
122 | IPB | 0.8802 |
123 | 4MA | 0.8801 |
124 | 2CO | 0.8799 |
125 | 7C3 | 0.8796 |
126 | N6C | 0.8795 |
127 | 7UC | 0.8795 |
128 | FA0 | 0.8792 |
129 | PZM | 0.8783 |
130 | 4NM | 0.8782 |
131 | MS9 | 0.8778 |
132 | RBL | 0.8772 |
133 | 5CU | 0.8771 |
134 | CYX | 0.8769 |
135 | MEV | 0.8766 |
136 | E5X | 0.8764 |
137 | GPF | 0.8760 |
138 | 9SE | 0.8757 |
139 | HBA | 0.8753 |
140 | FF3 | 0.8752 |
141 | KMH | 0.8749 |
142 | DII | 0.8748 |
143 | AZM | 0.8746 |
144 | XIY | 0.8744 |
145 | OGA | 0.8742 |
146 | K6H | 0.8741 |
147 | THE | 0.8741 |
148 | 2BG | 0.8737 |
149 | SME | 0.8734 |
150 | 6JN | 0.8726 |
151 | QDK | 0.8725 |
152 | N2I | 0.8725 |
153 | FEH | 0.8722 |
154 | HL5 | 0.8720 |
155 | HBD | 0.8713 |
156 | ROR | 0.8710 |
157 | FOM | 0.8709 |
158 | AC6 | 0.8709 |
159 | 9ON | 0.8705 |
160 | 4LR | 0.8703 |
161 | J6W | 0.8703 |
162 | AJ3 | 0.8701 |
163 | ONL | 0.8698 |
164 | SEP | 0.8697 |
165 | 4NZ | 0.8696 |
166 | DAL DAL | 0.8696 |
167 | GPJ | 0.8691 |
168 | DGL | 0.8689 |
169 | CS2 | 0.8687 |
170 | 9YT | 0.8686 |
171 | HC4 | 0.8686 |
172 | BNF | 0.8685 |
173 | HSE | 0.8679 |
174 | SPV | 0.8674 |
175 | 2HG | 0.8672 |
176 | A3M | 0.8669 |
177 | Z13 | 0.8668 |
178 | S2G | 0.8666 |
179 | 261 | 0.8663 |
180 | 4FA | 0.8663 |
181 | AM4 | 0.8661 |
182 | 3HG | 0.8657 |
183 | SR1 | 0.8655 |
184 | 3W8 | 0.8654 |
185 | T9G | 0.8654 |
186 | AT3 | 0.8653 |
187 | LFC | 0.8653 |
188 | 8ZE | 0.8651 |
189 | I2M | 0.8650 |
190 | CHH | 0.8650 |
191 | SD4 | 0.8648 |
192 | 3PO | 0.8647 |
193 | MHO | 0.8647 |
194 | L14 | 0.8642 |
195 | SSB | 0.8639 |
196 | CCD | 0.8637 |
197 | B85 | 0.8637 |
198 | ALA ALA | 0.8634 |
199 | PRA | 0.8633 |
200 | 268 | 0.8633 |
201 | 4JE | 0.8633 |
202 | 8H8 | 0.8631 |
203 | FLC | 0.8629 |
204 | FBF | 0.8624 |
205 | AFS | 0.8624 |
206 | IP8 | 0.8618 |
207 | 258 | 0.8605 |
208 | FAN | 0.8604 |
209 | 8GL | 0.8603 |
210 | QMP | 0.8600 |
211 | 8SZ | 0.8599 |
212 | 3OM | 0.8596 |
213 | E4P | 0.8593 |
214 | BSX | 0.8591 |
215 | 5NU | 0.8588 |
216 | 42J | 0.8587 |
217 | HIO | 0.8583 |
218 | TYL | 0.8582 |
219 | 2FT | 0.8581 |
220 | 6NA | 0.8581 |
221 | HPV | 0.8581 |
222 | PPK | 0.8575 |
223 | DEE | 0.8574 |
224 | KVP | 0.8574 |
225 | 129 | 0.8573 |
226 | W81 | 0.8571 |
227 | CIT | 0.8568 |
228 | CXF | 0.8565 |
229 | 8EW | 0.8565 |
230 | SW7 | 0.8562 |
231 | OTR | 0.8560 |
232 | 3SL | 0.8556 |
233 | HCS | 0.8539 |
234 | MED | 0.8531 |
235 | LT1 | 0.8530 |
236 | TYE | 0.8523 |
This union binding pocket(no: 1) in the query (biounit: 4ikr.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |