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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 | 1GI9 | Ki = 1.1 uM | 123 | C15 H15 N4 O2 | COc1ccc(c(.... |
2 | 1O5A | Ki = 0.38 uM | 696 | C21 H17 N3 O | c1ccc(cc1).... |
3 | 1GJA | Ki = 3.8 uM | 135 | C14 H13 N3 O2 | [H]/N=C(c1.... |
4 | 1C5X | Ki = 0.21 uM | ESI | C9 H8 I N2 S | c1cc2c(cc(.... |
5 | 1GJB | Ki = 0.45 uM | 130 | C20 H16 N4 O | [H]/N=C(c1.... |
6 | 1C5Z | Ki = 97 uM | BAM | C7 H9 N2 | c1ccc(cc1).... |
7 | 3IG6 | ic50 = 0.025 uM | 438 | C33 H35 F2 N5 O4 | CN(C)c1ccc.... |
8 | 1O3P | Ki = 0.22 uM | 655 | C19 H20 N4 O2 | c1cc(c(c(c.... |
9 | 1GJ7 | Ki = 0.009 uM | 132 | C21 H17 Cl N3 O | c1ccc(cc1).... |
10 | 1C5W | - | FLC | C6 H5 O7 | C(C(=O)[O-.... |
11 | 1GJD | Ki = 6 uM | 136 | C15 H13 Cl I N3 O2 | [H]/N=C(c1.... |
12 | 1O5C | Ki = 6 uM | CR9 | C21 H23 F N4 O2 | C[C@H]1CCC.... |
13 | 1C5Y | Ki = 63 uM | ESP | C8 H8 N3 S | c1cc2cc(sc.... |
14 | 1GJC | Ki = 0.45 uM | 130 | C20 H16 N4 O | [H]/N=C(c1.... |
15 | 1GJ9 | Ki = 0.011 uM | 134 | C22 H24 F N3 O2 | [H]/N=C(c1.... |
16 | 1GJ8 | Ki = 0.11 uM | 133 | C18 H19 F N4 O2 | [H]/N=C(c1.... |
17 | 1O5B | Ki = 1.7 uM | ESI | C9 H8 I N2 S | c1cc2c(cc(.... |
18 | 1GI7 | Ki = 31 uM | 120 | C13 H12 N5 O | c1cc2c(cc1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 1GI9 | Ki = 1.1 uM | 123 | C15 H15 N4 O2 | COc1ccc(c(.... |
2 | 1O5A | Ki = 0.38 uM | 696 | C21 H17 N3 O | c1ccc(cc1).... |
3 | 1GJA | Ki = 3.8 uM | 135 | C14 H13 N3 O2 | [H]/N=C(c1.... |
4 | 1C5X | Ki = 0.21 uM | ESI | C9 H8 I N2 S | c1cc2c(cc(.... |
5 | 1GJB | Ki = 0.45 uM | 130 | C20 H16 N4 O | [H]/N=C(c1.... |
6 | 1C5Z | Ki = 97 uM | BAM | C7 H9 N2 | c1ccc(cc1).... |
7 | 3IG6 | ic50 = 0.025 uM | 438 | C33 H35 F2 N5 O4 | CN(C)c1ccc.... |
8 | 1O3P | Ki = 0.22 uM | 655 | C19 H20 N4 O2 | c1cc(c(c(c.... |
9 | 1GJ7 | Ki = 0.009 uM | 132 | C21 H17 Cl N3 O | c1ccc(cc1).... |
10 | 1C5W | - | FLC | C6 H5 O7 | C(C(=O)[O-.... |
11 | 1GJD | Ki = 6 uM | 136 | C15 H13 Cl I N3 O2 | [H]/N=C(c1.... |
12 | 1O5C | Ki = 6 uM | CR9 | C21 H23 F N4 O2 | C[C@H]1CCC.... |
13 | 1C5Y | Ki = 63 uM | ESP | C8 H8 N3 S | c1cc2cc(sc.... |
14 | 1GJC | Ki = 0.45 uM | 130 | C20 H16 N4 O | [H]/N=C(c1.... |
15 | 1GJ9 | Ki = 0.011 uM | 134 | C22 H24 F N3 O2 | [H]/N=C(c1.... |
16 | 1GJ8 | Ki = 0.11 uM | 133 | C18 H19 F N4 O2 | [H]/N=C(c1.... |
17 | 1O5B | Ki = 1.7 uM | ESI | C9 H8 I N2 S | c1cc2c(cc(.... |
18 | 1GI7 | Ki = 31 uM | 120 | C13 H12 N5 O | c1cc2c(cc1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 123 | 1 | 1 |
2 | BMZ | 0.597015 | 0.911111 |
3 | 785 | 0.518987 | 0.82 |
4 | CR4 | 0.513889 | 0.866667 |
5 | 334 | 0.513158 | 0.816327 |
6 | 121 | 0.5 | 0.87234 |
7 | 802 | 0.486842 | 0.795918 |
8 | 780 | 0.475 | 0.866667 |
9 | 656 | 0.458824 | 0.807692 |
10 | 653 | 0.453488 | 0.75 |
11 | 801 | 0.447368 | 0.829787 |
12 | 312 | 0.43299 | 0.843137 |
13 | 655 | 0.431818 | 0.803922 |
14 | 120 | 0.43038 | 0.642857 |
15 | 847 | 0.420455 | 0.727273 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 907 | 0.9629 |
2 | 124 | 0.9448 |
3 | AO | 0.9416 |
4 | 3MI | 0.9400 |
5 | 122 | 0.9349 |
6 | 23M | 0.9301 |
7 | GA6 | 0.9251 |
8 | 1UR | 0.9230 |
9 | MI2 | 0.9214 |
10 | L43 | 0.9192 |
11 | ERJ | 0.9165 |
12 | OSY | 0.9164 |
13 | A45 | 0.9153 |
14 | 1UT | 0.9148 |
15 | 01I | 0.9112 |
16 | S1C | 0.9111 |
17 | F08 | 0.9103 |
18 | TVC | 0.9101 |
19 | 1V0 | 0.9092 |
20 | 55H | 0.9089 |
21 | MBT | 0.9082 |
22 | AGI | 0.9081 |
23 | 797 | 0.9080 |
24 | Q92 | 0.9077 |
25 | MTP | 0.9076 |
26 | 97K | 0.9073 |
27 | NAR | 0.9071 |
28 | LU2 | 0.9059 |
29 | 26A | 0.9045 |
30 | 0NJ | 0.9043 |
31 | CWE | 0.9037 |
32 | AV7 | 0.9031 |
33 | 49J | 0.9028 |
34 | LZ7 | 0.9026 |
35 | 245 | 0.9025 |
36 | 29F | 0.9020 |
37 | 678 | 0.9017 |
38 | 205 | 0.9013 |
39 | J2W | 0.9011 |
40 | 0DJ | 0.9006 |
41 | 08C | 0.9002 |
42 | 5Z5 | 0.9000 |
43 | 1UZ | 0.8999 |
44 | IRH | 0.8993 |
45 | E98 | 0.8992 |
46 | E92 | 0.8988 |
47 | 47X | 0.8981 |
48 | HCC | 0.8977 |
49 | 27F | 0.8976 |
50 | SAK | 0.8972 |
51 | 2OX | 0.8970 |
52 | 3Q0 | 0.8969 |
53 | 338 | 0.8967 |
54 | OUG | 0.8961 |
55 | UL4 | 0.8957 |
56 | 6BK | 0.8956 |
57 | KMP | 0.8954 |
58 | 1V8 | 0.8952 |
59 | A05 | 0.8948 |
60 | A64 | 0.8946 |
61 | J8D | 0.8946 |
62 | 79X | 0.8943 |
63 | O9Z | 0.8938 |
64 | XAV | 0.8930 |
65 | 7LU | 0.8929 |
66 | IYX | 0.8926 |
67 | 06R | 0.8923 |
68 | 6JP | 0.8922 |
69 | A63 | 0.8921 |
70 | QUE | 0.8921 |
71 | 3K1 | 0.8920 |
72 | MRI | 0.8919 |
73 | 5WW | 0.8918 |
74 | W2E | 0.8904 |
75 | 2UV | 0.8902 |
76 | HRD | 0.8900 |
77 | 6MY | 0.8899 |
78 | 7G2 | 0.8896 |
79 | 6QT | 0.8894 |
80 | AX1 | 0.8893 |
81 | F36 | 0.8886 |
82 | IY5 | 0.8883 |
83 | 62D | 0.8880 |
84 | ESJ | 0.8880 |
85 | MR5 | 0.8875 |
86 | DN8 | 0.8874 |
87 | DFL | 0.8872 |
88 | B1N | 0.8872 |
89 | A73 | 0.8871 |
90 | MRE | 0.8869 |
91 | 20D | 0.8869 |
92 | B1W | 0.8865 |
93 | 1V1 | 0.8864 |
94 | A8D | 0.8863 |
95 | 91F | 0.8857 |
96 | 72G | 0.8857 |
97 | 041 | 0.8854 |
98 | 68C | 0.8853 |
99 | OLU | 0.8853 |
100 | 4AJ | 0.8852 |
101 | X2L | 0.8850 |
102 | TVZ | 0.8849 |
103 | 2ZI | 0.8849 |
104 | 1R5 | 0.8845 |
105 | 31F | 0.8844 |
106 | OUA | 0.8843 |
107 | A9E | 0.8841 |
108 | 9EG | 0.8841 |
109 | KS2 | 0.8841 |
110 | KWD | 0.8836 |
111 | 4UM | 0.8836 |
112 | 32F | 0.8835 |
113 | O9T | 0.8828 |
114 | E8Z | 0.8828 |
115 | X8I | 0.8826 |
116 | ECZ | 0.8823 |
117 | 8E3 | 0.8821 |
118 | 9M9 | 0.8821 |
119 | GN5 | 0.8820 |
120 | 73E | 0.8816 |
121 | KUQ | 0.8816 |
122 | S16 | 0.8814 |
123 | 39R | 0.8812 |
124 | 6B5 | 0.8811 |
125 | 6FX | 0.8808 |
126 | C0V | 0.8801 |
127 | 25F | 0.8800 |
128 | NKI | 0.8800 |
129 | AU6 | 0.8799 |
130 | 3XL | 0.8791 |
131 | 72H | 0.8785 |
132 | 1SX | 0.8784 |
133 | FSE | 0.8777 |
134 | 106 | 0.8776 |
135 | HV4 | 0.8775 |
136 | O9Q | 0.8771 |
137 | F13 | 0.8769 |
138 | LZ3 | 0.8766 |
139 | 5LP | 0.8760 |
140 | LZ4 | 0.8755 |
141 | 8XY | 0.8755 |
142 | OT4 | 0.8753 |
143 | M3W | 0.8753 |
144 | SGW | 0.8752 |
145 | MR4 | 0.8750 |
146 | 5TU | 0.8749 |
147 | BRY | 0.8747 |
148 | MT6 | 0.8746 |
149 | NZ4 | 0.8745 |
150 | 397 | 0.8745 |
151 | 4B8 | 0.8744 |
152 | WF4 | 0.8736 |
153 | U4J | 0.8735 |
154 | IDZ | 0.8730 |
155 | ENY | 0.8730 |
156 | JL7 | 0.8729 |
157 | SZ5 | 0.8729 |
158 | WDW | 0.8728 |
159 | P34 | 0.8727 |
160 | 4CN | 0.8727 |
161 | DFV | 0.8726 |
162 | FYO | 0.8724 |
163 | IMK | 0.8724 |
164 | LC1 | 0.8717 |
165 | RF2 | 0.8717 |
166 | 6JO | 0.8714 |
167 | G2V | 0.8710 |
168 | TH1 | 0.8707 |
169 | N5B | 0.8706 |
170 | BBP | 0.8702 |
171 | Z3R | 0.8700 |
172 | MYC | 0.8699 |
173 | 1VG | 0.8698 |
174 | 6T5 | 0.8695 |
175 | 8EC | 0.8691 |
176 | 18E | 0.8690 |
177 | 3F4 | 0.8687 |
178 | AD6 | 0.8687 |
179 | 68Q | 0.8684 |
180 | O53 | 0.8682 |
181 | 7GK | 0.8681 |
182 | WG8 | 0.8680 |
183 | NU3 | 0.8680 |
184 | 6H2 | 0.8679 |
185 | 1Q1 | 0.8676 |
186 | DEH | 0.8672 |
187 | T21 | 0.8670 |
188 | WZC | 0.8667 |
189 | E9L | 0.8667 |
190 | 7FZ | 0.8665 |
191 | CDJ | 0.8664 |
192 | ESM | 0.8663 |
193 | 517 | 0.8659 |
194 | 6JM | 0.8657 |
195 | M85 | 0.8653 |
196 | KOT | 0.8652 |
197 | 8M5 | 0.8651 |
198 | RGK | 0.8650 |
199 | H32 | 0.8648 |
200 | EES | 0.8647 |
201 | Z8R | 0.8644 |
202 | 8E6 | 0.8643 |
203 | KWV | 0.8643 |
204 | 130 | 0.8641 |
205 | HWB | 0.8639 |
206 | 2WU | 0.8631 |
207 | 6F3 | 0.8630 |
208 | SAU | 0.8629 |
209 | KVN | 0.8618 |
210 | B1K | 0.8617 |
211 | J8G | 0.8615 |
212 | MR6 | 0.8610 |
213 | IIH | 0.8609 |
214 | TUE | 0.8609 |
215 | Q2S | 0.8604 |
216 | CUE | 0.8603 |
217 | HUL | 0.8597 |
218 | 3WL | 0.8597 |
219 | 1UW | 0.8587 |
220 | 6QX | 0.8582 |
221 | KK7 | 0.8581 |
222 | SJR | 0.8580 |
223 | DH2 | 0.8578 |
224 | BX4 | 0.8561 |
225 | XEB | 0.8552 |
226 | STR | 0.8552 |
227 | BJ4 | 0.8550 |
228 | END | 0.8550 |
229 | LJ5 | 0.8547 |
230 | BUX | 0.8544 |
231 | 3JC | 0.8532 |
232 | 3Q1 | 0.8529 |
233 | 6MD | 0.8529 |
234 | T7O | 0.8527 |