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- Structure Biounit | Ligand Information
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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 5 families. | |||||
1 | 2VKU | Kd = 29.5 uM | DBE | C13 H10 O3 | c1cc(ccc1C.... |
2 | 1X8V | Kd = 100 uM | ESL | C18 H24 O3 | C[C@]12CC[.... |
3 | 2W0A | - | CII | C17 H25 N3 O2 | CC(C)[C@@H.... |
4 | 2W09 | Kd = 35.4 uM | CM9 | C18 H27 N3 O2 S | CC1CCC(CC1.... |
5 | 2W0B | Kd = 58.3 uM | CMW | C16 H19 N3 O4 S | Cc1ccc(cc1.... |
6 | 2CIB | Kd = 7.2 uM | CM6 | C19 H15 N5 O3 S2 | c1ccc(cc1).... |
7 | 2CI0 | Kd = 5 uM | 1CM | C15 H16 N2 O | CC[C@H](c1.... |
8 | 1E9X | - | PIM | C9 H8 N2 | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 4UVR | - | J5Y | C34 H32 Cl F N6 O2 | Cc1ccc(cc1.... |
2 | 2WUZ | - | TPF | C13 H12 F2 N6 O | c1cc(c(cc1.... |
3 | 4C0C | Kd < 10 nM | WVH | C33 H29 F3 N6 O2 | c1ccc2c(c1.... |
4 | 4COH | Kd ~ 10 nM | T9H | C31 H29 F N6 O4 S2 | c1ccc2c(c1.... |
5 | 4C28 | - | TW5 | C33 H30 Cl F N6 O2 | c1ccc2c(c1.... |
6 | 2WX2 | - | TPF | C13 H12 F2 N6 O | c1cc(c(cc1.... |
7 | 4UQH | Kd = 240 nM | 25S | C33 H29 F3 N6 O2 | c1ccc2c(c1.... |
8 | 4C27 | - | 26N | C34 H30 F4 N6 O2 | c1ccc2c(c1.... |
9 | 4ZE2 | Kd = 0.13 uM | 1YN | C35 H38 Cl2 N8 O4 | CC[C@@H](C.... |
10 | 5HS1 | Kd = 0.082 uM | VOR | C16 H14 F3 N5 O | C[C@@H](c1.... |
11 | 4WMZ | Kd = 0.074 uM | TPF | C13 H12 F2 N6 O | c1cc(c(cc1.... |
12 | 5EAG | - | 5LU | C15 H16 Cl3 N3 O2 | CCCN(CCOc1.... |
13 | 4ZE1 | Kd = 0.15 uM | X2N | C37 H42 F2 N8 O4 | CC[C@@H]([.... |
14 | 5EAD | - | 5L9 | C14 H15 Cl2 N3 O | c1ccc(c(c1.... |
15 | 5EQB | - | 1YN | C35 H38 Cl2 N8 O4 | CC[C@@H](C.... |
16 | 4LXJ | - | LAN | C30 H50 O | C[C@H](CCC.... |
17 | 4ZDZ | Kd = 0.13 uM | TPF | C13 H12 F2 N6 O | c1cc(c(cc1.... |
18 | 4ZE3 | Kd = 0.11 uM | TPF | C13 H12 F2 N6 O | c1cc(c(cc1.... |
19 | 5EAC | - | TBQ | C16 H22 Cl N3 O | CC(C)(C)[C.... |
20 | 4ZE0 | Kd = 0.03 uM | VOR | C16 H14 F3 N5 O | C[C@@H](c1.... |
21 | 4ZDY | Kd = 0.13 uM | 1YN | C35 H38 Cl2 N8 O4 | CC[C@@H](C.... |
22 | 6AYB | - | KKK | C26 H28 Cl2 N4 O4 | CC(=O)N1CC.... |
23 | 6AY6 | - | VOR | C16 H14 F3 N5 O | C[C@@H](c1.... |
24 | 5TZ1 | Kd = 20.7 nM | VT1 | C23 H16 F7 N5 O2 | c1cc(ccc1c.... |
25 | 2VKU | Kd = 29.5 uM | DBE | C13 H10 O3 | c1cc(ccc1C.... |
26 | 1X8V | Kd = 100 uM | ESL | C18 H24 O3 | C[C@]12CC[.... |
27 | 2W0A | - | CII | C17 H25 N3 O2 | CC(C)[C@@H.... |
28 | 2W09 | Kd = 35.4 uM | CM9 | C18 H27 N3 O2 S | CC1CCC(CC1.... |
29 | 2W0B | Kd = 58.3 uM | CMW | C16 H19 N3 O4 S | Cc1ccc(cc1.... |
30 | 2CIB | Kd = 7.2 uM | CM6 | C19 H15 N5 O3 S2 | c1ccc(cc1).... |
31 | 2CI0 | Kd = 5 uM | 1CM | C15 H16 N2 O | CC[C@H](c1.... |
32 | 1E9X | - | PIM | C9 H8 N2 | c1ccc(cc1).... |
33 | 6CR2 | Kd = 20 nM | LFV | C28 H19 Cl2 F4 N5 O3 | c1cc(ccc1c.... |
34 | 3TIK | - | JKF | C28 H22 Cl F2 N3 O2 | Cn1cncc1[C.... |
35 | 4UHI | Kd = 103 nM | VFV | C32 H23 F2 N5 O2 | c1ccc(cc1).... |
36 | 4UHL | Kd = 103 nM | VFV | C32 H23 F2 N5 O2 | c1ccc(cc1).... |
37 | 6UEZ | - | LAN | C30 H50 O | C[C@H](CCC.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ESL | 1 | 1 |
2 | ESZ | 0.710145 | 0.775 |
3 | EST | 0.614286 | 0.916667 |
4 | 6WM | 0.6125 | 0.815789 |
5 | 7FQ | 0.597561 | 0.780488 |
6 | E2B | 0.550562 | 0.680851 |
7 | J3Z | 0.540541 | 0.810811 |
8 | STG | 0.526882 | 0.8 |
9 | 3WF | 0.506329 | 0.868421 |
10 | 6WV | 0.505882 | 0.688889 |
11 | HE7 | 0.494382 | 0.829268 |
12 | 6WN | 0.460674 | 0.707317 |
13 | 7EE | 0.434783 | 0.702128 |
14 | EZT | 0.414141 | 0.767442 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | EQU | 0.9764 |
2 | 6VW | 0.9619 |
3 | ECS | 0.9578 |
4 | AOM | 0.9524 |
5 | 17M | 0.9502 |
6 | DHT | 0.9471 |
7 | ESR | 0.9462 |
8 | ESM | 0.9366 |
9 | 5SD | 0.9277 |
10 | AOX | 0.9263 |
11 | R18 | 0.9256 |
12 | CUE | 0.9253 |
13 | TES | 0.9145 |
14 | EES | 0.9126 |
15 | AOI | 0.9101 |
16 | ASD | 0.9096 |
17 | 7G0 | 0.9091 |
18 | AND | 0.9029 |
19 | 801 | 0.8998 |
20 | 17H | 0.8996 |
21 | 1V4 | 0.8982 |
22 | AON | 0.8965 |
23 | GEN | 0.8948 |
24 | IXM | 0.8941 |
25 | 6BK | 0.8933 |
26 | 397 | 0.8920 |
27 | 1V3 | 0.8905 |
28 | CX6 | 0.8892 |
29 | 1V8 | 0.8854 |
30 | 1YL | 0.8851 |
31 | STR | 0.8838 |
32 | 272 | 0.8833 |
33 | 5XL | 0.8830 |
34 | NQ8 | 0.8829 |
35 | 7G2 | 0.8829 |
36 | DFL | 0.8826 |
37 | EED | 0.8824 |
38 | 79X | 0.8822 |
39 | 20D | 0.8812 |
40 | XYP XYP | 0.8810 |
41 | 9CE | 0.8808 |
42 | M3F | 0.8806 |
43 | IQZ | 0.8796 |
44 | CMP | 0.8785 |
45 | 5OR | 0.8778 |
46 | 3F4 | 0.8770 |
47 | RHN | 0.8762 |
48 | 6DQ | 0.8745 |
49 | ADN | 0.8743 |
50 | SZ5 | 0.8740 |
51 | 4CN | 0.8736 |
52 | FSE | 0.8733 |
53 | LI7 | 0.8726 |
54 | 5ER | 0.8725 |
55 | LU2 | 0.8720 |
56 | QNM | 0.8719 |
57 | AP6 | 0.8716 |
58 | 5VU | 0.8716 |
59 | WV7 | 0.8713 |
60 | ADL | 0.8701 |
61 | 8SK | 0.8699 |
62 | AGI | 0.8686 |
63 | MBT | 0.8683 |
64 | YZ9 | 0.8680 |
65 | BXS | 0.8678 |
66 | 0NJ | 0.8671 |
67 | ZSP | 0.8669 |
68 | 7FZ | 0.8665 |
69 | T98 | 0.8662 |
70 | 18E | 0.8661 |
71 | 40N | 0.8660 |
72 | XYS XYS | 0.8650 |
73 | RGK | 0.8649 |
74 | 1DR | 0.8649 |
75 | SDN | 0.8643 |
76 | BIO | 0.8632 |
77 | XYS XYP | 0.8624 |
78 | A63 | 0.8623 |
79 | NRA | 0.8620 |
80 | WG8 | 0.8617 |
81 | NKI | 0.8613 |
82 | LUM | 0.8610 |
83 | DY9 | 0.8603 |
84 | II4 | 0.8600 |
85 | Q8G | 0.8598 |
86 | G2V | 0.8597 |
87 | 6ZE | 0.8588 |
88 | H4B | 0.8585 |
89 | LFN | 0.8580 |
90 | C0V | 0.8576 |
91 | 2QU | 0.8567 |
92 | 4HG | 0.8561 |
93 | NAR | 0.8556 |
94 | 0LA | 0.8548 |
95 | KU1 | 0.8546 |
96 | DX8 | 0.8542 |
97 | 7EH | 0.8540 |
This union binding pocket(no: 1) in the query (biounit: 2ci0.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |