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- 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 | 655 | 1 | 1 |
2 | 656 | 0.619048 | 0.777778 |
3 | 780 | 0.585366 | 0.829787 |
4 | CR3 | 0.563218 | 0.93617 |
5 | CR4 | 0.5125 | 0.829787 |
6 | BMZ | 0.4875 | 0.795918 |
7 | 334 | 0.476744 | 0.75 |
8 | CR9 | 0.469388 | 0.839286 |
9 | 991 | 0.458333 | 0.862745 |
10 | 802 | 0.453488 | 0.764706 |
11 | 785 | 0.450549 | 0.788462 |
12 | 653 | 0.442105 | 0.754717 |
13 | 123 | 0.431818 | 0.803922 |
14 | 312 | 0.424528 | 0.777778 |
15 | 801 | 0.418605 | 0.795918 |
16 | 847 | 0.412371 | 0.732143 |
17 | 693 | 0.407767 | 0.732143 |
18 | 607 | 0.407767 | 0.759259 |
19 | 130 | 0.402174 | 0.77551 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 133 | 0.9687 |
2 | 696 | 0.9586 |
3 | 762 | 0.9452 |
4 | 972 | 0.9257 |
5 | 950 | 0.9249 |
6 | 132 | 0.9226 |
7 | 0J6 | 0.9061 |
8 | 134 | 0.8987 |
9 | DN6 | 0.8987 |
10 | UQG | 0.8908 |
11 | DN8 | 0.8894 |
12 | QYD | 0.8866 |
13 | LI3 | 0.8841 |
14 | 6WV | 0.8834 |
15 | 49J | 0.8806 |
16 | 0VN | 0.8783 |
17 | 6M8 | 0.8780 |
18 | HHW | 0.8770 |
19 | ZQC | 0.8747 |
20 | 477 | 0.8738 |
21 | 6SQ | 0.8737 |
22 | 3Q1 | 0.8734 |
23 | 0RA | 0.8732 |
24 | 0BX | 0.8731 |
25 | J8Y | 0.8729 |
26 | YSH | 0.8723 |
27 | UQD | 0.8716 |
28 | 3G9 | 0.8714 |
29 | DN3 | 0.8706 |
30 | 520 | 0.8704 |
31 | J2Q | 0.8696 |
32 | 38O | 0.8691 |
33 | OUP | 0.8685 |
34 | E04 | 0.8651 |
35 | 0BY | 0.8644 |
36 | 8JP | 0.8640 |
37 | FDZ | 0.8638 |
38 | DWH | 0.8634 |
39 | JL9 | 0.8632 |
40 | 4F7 | 0.8591 |
41 | OU1 | 0.8580 |
42 | 20Y | 0.8572 |
43 | 675 | 0.8557 |
44 | NZO | 0.8548 |
45 | 41N | 0.8535 |
46 | 32F | 0.8517 |