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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
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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 41 families. | |||||
1 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
2 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
3 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
4 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
5 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
6 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
7 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
8 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
9 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
10 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
11 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
12 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
13 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
14 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
15 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 23 families. | |||||
1 | 5EOE | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 5EOO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 6XJ8 | Kd = 220 uM | 8YF | C12 H19 N3 O5 S | [H]/N=C/NC.... |
4 | 6MEY | Ki = 479 uM | O5E | C15 H14 N6 O | c1ccc(cc1).... |
5 | 6D15 | Ki = 32.9 uM | TWB | C12 H13 O5 P | Cc1cc2c(cc.... |
6 | 6D18 | Ki = 1.4 uM | GTV | C12 H13 O5 P | Cc1cc(c2c(.... |
7 | 6D17 | Ki = 15.3 uM | VKE | C11 H9 O7 P | c1c2c(cc3c.... |
8 | 6XD7 | - | ZZ7 | C16 H21 N3 O5 S | CC1([C@@H].... |
9 | 6V1J | - | QNA | C10 H9 B F O5 | [B-]1([C@@.... |
10 | 6M7I | Ki = 386 uM | J84 | C10 H7 Cl2 N7 | c1cc(c(cc1.... |
11 | 5UJ3 | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
12 | 6D16 | Ki = 8.4 uM | FUJ | C11 H11 O6 P | COc1ccc2c(.... |
13 | 6D19 | Ki = 0.246 uM | YKG | C11 H10 Br O5 P | Cc1cc2c(c(.... |
14 | 6MLL | Ki = 239 uM | N1G | C17 H13 N7 O | c1ccc(cc1).... |
15 | 5UJ4 | - | SFR | C12 H17 N O6 S | C[C@H]([C@.... |
16 | 6MNP | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
17 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
18 | 6B68 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
19 | 6B6F | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
20 | 6B69 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
21 | 6B6A | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
22 | 4QB8 | - | 1TE | C16 H21 N3 O4 S2 | C[C@@H]1[C.... |
23 | 6B6C | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
24 | 6B6D | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
25 | 3NY4 | - | SMX | C18 H18 N6 O5 S2 | Cn1c(nnn1).... |
26 | 6B6E | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
27 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
28 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
29 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
30 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
31 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
32 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
33 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
34 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
35 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
36 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
37 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
38 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
39 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
40 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
41 | 5FQJ | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
42 | 6TY6 | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
43 | 5FQK | Kd = 15.8 uM | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
44 | 5NE2 | Ki = 84 pM | DGL | C5 H9 N O4 | C(CC(=O)O).... |
45 | 6QW7 | - | DSN | C3 H7 N O3 | C([C@H](C(.... |
46 | 2ZD8 | - | MER | C17 H27 N3 O5 S | C[C@@H]1[C.... |
47 | 1VM1 | - | TAZ | C10 H12 N4 O5 S | C[C@@]1([C.... |
48 | 3MKE | - | CZ6 | C16 H25 B N4 O6 S | B1(O[C@H](.... |
49 | 4FH2 | - | 0RN | C8 H11 N O5 S | CC1([C@@H].... |
50 | 3SOI | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
51 | 2Y91 | - | 98J | C5 H8 O4 | C(CO)C(=O).... |
52 | 1PZP | Ki = 480 uM | FTA | C16 H13 N7 | c1ccc(cc1).... |
53 | 1PZO | Ki = 460 uM | CBT | C15 H13 Cl2 N5 | c1cc(ccc1C.... |
54 | 1NY0 | - | NBF | C14 H16 B N O4 | B(CNC(=O)c.... |
55 | 1NXY | - | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
56 | 3P98 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
57 | 1W7F | - | ICT | C6 H8 O7 | C([C@@H]([.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | F13 | 1 | 1 |
2 | DN8 | 0.714286 | 0.954545 |
3 | DN6 | 0.707692 | 0.933333 |
4 | DN3 | 0.642857 | 0.696429 |
5 | 0J7 | 0.633803 | 0.886364 |
6 | R6Z | 0.575342 | 0.913043 |
7 | 0J6 | 0.565789 | 0.886364 |
8 | 0JB | 0.539474 | 0.829787 |
9 | J8Y | 0.506329 | 0.724138 |
10 | J1X | 0.5 | 0.857143 |
11 | MZV | 0.494118 | 0.893617 |
12 | V7V | 0.402778 | 0.702128 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | KK7 | 0.9438 |
2 | UV4 | 0.9375 |
3 | 3Q1 | 0.9304 |
4 | GOW | 0.9296 |
5 | T61 | 0.9261 |
6 | 2WF | 0.9208 |
7 | N4N | 0.9204 |
8 | T34 | 0.9164 |
9 | 696 | 0.9160 |
10 | 6FX | 0.9133 |
11 | 3Q2 | 0.9128 |
12 | GQE | 0.9107 |
13 | 130 | 0.9102 |
14 | L7A | 0.9100 |
15 | WOS | 0.9090 |
16 | MT6 | 0.9090 |
17 | 49J | 0.9089 |
18 | E7E | 0.9083 |
19 | 4UJ | 0.9057 |
20 | LZ7 | 0.9048 |
21 | 3DL | 0.9046 |
22 | NZ4 | 0.9044 |
23 | X8I | 0.9032 |
24 | 9M9 | 0.9027 |
25 | HHW | 0.9025 |
26 | FDZ | 0.9020 |
27 | 7SB | 0.9010 |
28 | LLX | 0.9000 |
29 | 6EZ | 0.8995 |
30 | 797 | 0.8987 |
31 | GQW | 0.8986 |
32 | 6B5 | 0.8979 |
33 | 0RA | 0.8971 |
34 | 01I | 0.8969 |
35 | A1H | 0.8969 |
36 | GQZ | 0.8968 |
37 | 3TI | 0.8959 |
38 | 3XL | 0.8958 |
39 | 4YF | 0.8955 |
40 | JV8 | 0.8943 |
41 | HCC | 0.8938 |
42 | GT2 | 0.8933 |
43 | FO5 | 0.8929 |
44 | 6F3 | 0.8927 |
45 | 6ZM | 0.8924 |
46 | 3D9 | 0.8907 |
47 | BAI | 0.8897 |
48 | IWX | 0.8892 |
49 | ZQC | 0.8886 |
50 | T21 | 0.8882 |
51 | 16L | 0.8875 |
52 | 8QB | 0.8870 |
53 | IYX | 0.8868 |
54 | 3Q0 | 0.8866 |
55 | W64 | 0.8845 |
56 | 80R | 0.8841 |
57 | TVC | 0.8835 |
58 | L43 | 0.8827 |
59 | LU2 | 0.8824 |
60 | Q92 | 0.8808 |
61 | 1UR | 0.8804 |
62 | BUN | 0.8793 |
63 | BER | 0.8789 |
64 | EBB | 0.8788 |
65 | N5B | 0.8788 |
66 | 785 | 0.8787 |
67 | R3S | 0.8786 |
68 | EXI | 0.8779 |
69 | EEY | 0.8779 |
70 | EU2 | 0.8774 |
71 | 7CE | 0.8771 |
72 | 123 | 0.8769 |
73 | F5N | 0.8768 |
74 | JV5 | 0.8765 |
75 | FXX | 0.8765 |
76 | IRH | 0.8763 |
77 | 950 | 0.8759 |
78 | C95 | 0.8759 |
79 | OT4 | 0.8757 |
80 | 499 | 0.8753 |
81 | W2E | 0.8748 |
82 | E98 | 0.8747 |
83 | 1V0 | 0.8746 |
84 | XZ1 | 0.8742 |
85 | 338 | 0.8739 |
86 | 1V8 | 0.8738 |
87 | 802 | 0.8732 |
88 | 16V | 0.8725 |
89 | 1UT | 0.8725 |
90 | A3V | 0.8724 |
91 | SAK | 0.8722 |
92 | QUE | 0.8719 |
93 | OJ2 | 0.8707 |
94 | H65 | 0.8705 |
95 | 55H | 0.8700 |
96 | 0DJ | 0.8699 |
97 | UUL | 0.8696 |
98 | 97K | 0.8691 |
99 | E8Z | 0.8688 |
100 | 20P | 0.8687 |
101 | 4VB | 0.8684 |
102 | FSE | 0.8680 |
103 | KVD | 0.8667 |
104 | FZ9 | 0.8666 |
105 | 6JP | 0.8666 |
106 | 7G2 | 0.8664 |
107 | BMU | 0.8662 |
108 | A45 | 0.8661 |
109 | KLY | 0.8656 |
110 | K8W | 0.8649 |
111 | LD9 | 0.8641 |
112 | OFI | 0.8641 |
113 | E92 | 0.8639 |
114 | J8D | 0.8638 |
115 | 68Q | 0.8635 |
116 | 4KN | 0.8631 |
117 | 29F | 0.8626 |
118 | 4AJ | 0.8624 |
119 | 4RG | 0.8618 |
120 | 090 | 0.8597 |
121 | AMP | 0.8595 |
122 | 3MI | 0.8593 |
123 | A64 | 0.8586 |
124 | AV7 | 0.8583 |
125 | XAV | 0.8565 |
126 | GA6 | 0.8563 |
127 | KSF | 0.8563 |
128 | OZG | 0.8562 |
129 | IMP | 0.8557 |
130 | 9C8 | 0.8554 |
131 | 3XK | 0.8549 |
132 | MYC | 0.8545 |
133 | GBJ | 0.8540 |
134 | BRY | 0.8517 |
135 | 8XT | 0.8509 |
This union binding pocket(no: 1) in the query (biounit: 6bu3.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6bu3.bio2) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 6bu3.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |