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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 1331 families. | |||||
1 | 5E3G | - | 5JQ | C5 H4 N4 O2 S | C12=C(NC(=.... |
2 | 5T4U | ic50 = 4800 nM | 12Q | C10 H9 N O | CN1c2ccccc.... |
3 | 5EWH | Kd = 170 uM | 5SG | C9 H7 N O | c1cc2cnccc.... |
4 | 5C85 | Kd = 105 uM | 4YO | C8 H7 Br N2 O | c1cc2c(cc1.... |
5 | 5E3D | Kd = 95 uM | 5JL | C5 H4 N4 O S2 | C12=C(NC(=.... |
6 | 5C87 | - | 4YS | C9 H7 N O | c1ccc2c(c1.... |
7 | 5O4T | - | 9KT | C10 H10 N2 O2 | CN1c2ccccc.... |
8 | 5OV8 | Kd = 18 uM | AXN | C24 H30 N4 O4 S | CC(C)Cc1cc.... |
9 | 5O4S | ic50 = 3.4 uM | 9KW | C24 H28 N4 O5 S | CN1c2cc(c(.... |
10 | 5MWH | Kd = 1.8 uM | UWX | C24 H30 N4 O5 S | CC(C)Cc1cc.... |
11 | 5DY7 | - | 5GT | C9 H7 F3 N2 O | c1cc2c(cc1.... |
12 | 5T4V | ic50 = 60 nM | N48 | C19 H17 N3 O4 S | CC1=CC(=O).... |
13 | 5DYC | - | 5GU | C8 H7 Br N2 O | c1cc2c(cc1.... |
14 | 5O55 | - | 9L5 | C19 H23 N5 O2 | CCN1c2ccc(.... |
15 | 5EQ1 | Kd = 21 uM | BEA | C9 H8 N3 S | Cc1cccc2c1.... |
16 | 5G4S | ic50 = 1 uM | 8VI | C24 H31 N5 O3 | CCN(c1cc2c.... |
17 | 5EWC | - | 5SJ | C12 H14 N2 O3 | CCOC(=O)c1.... |
18 | 5EPR | Kd = 91 uM | 5QY | C9 H10 N2 O | C[C@H]1C(=.... |
19 | 5EVA | - | 5S9 | C11 H9 F2 N3 O | Cn1c(ccn1).... |
20 | 5ETD | - | 5RN | C10 H9 N O | CC(=O)c1c[.... |
21 | 5DYA | - | 5GV | C11 H12 N2 O3 | CC[C@@H]1C.... |
22 | 5EV9 | - | 5SB | C14 H12 N4 O | CC(=O)Nc1c.... |
23 | 5MYG | Kd = 31 nM | LS8 | C19 H17 N3 O4 S | CC1=Cc2cc(.... |
24 | 5MWZ | Kd = 7.1 uM | KGU | C24 H36 N6 O3 | CCN1c2cc(c.... |
25 | 5G4R | ic50 = 7.943 nM | LF1 | C22 H27 N5 O3 | C[C@@H]1CN.... |
26 | 5OWA | Kd = 3.5 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
27 | 5EM3 | - | 5Q0 | C9 H7 N O | c1cc2c(ccc.... |
28 | 5ETB | Kd = 29 uM | 5RO | C11 H11 N O | Cc1cccc2c1.... |
29 | 4UYE | Kd = 9.54 nM | 9F9 | C22 H26 N4 O3 | CN1c2cc(c(.... |
30 | 5O5F | - | 9LT | C22 H20 F N5 O3 | CCN1c2ccc(.... |
31 | 5O5A | - | 9LN | C22 H21 N5 O3 | CCN1c2ccc(.... |
32 | 5O5H | - | 9LK | C17 H14 Cl N3 O3 | Cc1c(oc(n1.... |
33 | 5C7N | Kd = 0.27 uM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
34 | 5EPS | Kd = 38 uM | 5QX | C9 H10 N2 O | CN1c2ccccc.... |
35 | 5MWG | ic50 = 1.7 uM | WGX | C25 H30 N4 O4 S | CN1c2cc(c(.... |
36 | 5D7X | Kd = 15 uM | XZ8 | C14 H13 N3 O2 | CC1=C(C(=O.... |
37 | 6EKQ | Kd = 10.9 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
38 | 3RCW | - | MB3 | C5 H9 N O | CN1CCCC1=O |
39 | 5N49 | ic50 = 450 nM | 8LW | C22 H17 N3 O3 | Cc1cc2c(cc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 5I7Y | Kd = 52 nM | 69G | C20 H21 N3 O2 | C/C=C/CN1C.... |
2 | 4UIW | ic50 = 0.00000001 M | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
3 | 4UIV | ic50 = 0.00000001 M | XZB | C21 H20 F3 N3 O3 S2 | CN1C=C(c2c.... |
4 | 5JI8 | Kd = 23.4 uM | 6KT | C8 H7 N3 O S | c1cc2c(cc1.... |
5 | 5MKY | ic50 = 2 uM | I0D | C15 H17 Cl N4 O | CN1CCc2c(c.... |
6 | 4UIU | ic50 = 0.00000001 M | TVU | C22 H24 N2 O6 S2 | CN1C=C(c2c.... |
7 | 4UIT | ic50 = 0.00000001 M | N1D | C22 H25 N3 O6 S2 | CN1C=C(c2c.... |
8 | 5I40 | ic50 = 13.7 uM | 67N | C8 H8 N2 O | CN1C=Cc2cc.... |
9 | 5I7X | Kd = 53 nM | 67B | C17 H17 N3 O2 | CN1C=C(c2c.... |
10 | 6V1B | Kd = 37 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
11 | 6V0X | Kd = 277 uM | B49 | C22 H27 F N4 O2 | CCN(CC)CCN.... |
12 | 4XY8 | Kd = 397 nM | 43U | C12 H10 Br N5 O | COc1ccc(cc.... |
13 | 5IGM | Kd = 41.7 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
14 | 4Z6H | Kd = 612 nM | 4L2 | C16 H18 N2 O2 | CC1=CC(=O).... |
15 | 6HM0 | Kd = 73 nM | GBW | C50 H64 N8 O9 S | Cc1c(scn1).... |
16 | 5F1H | Kd = 14.1 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
17 | 5F1L | ic50 = 21 nM | 5U2 | C19 H24 N2 O4 | CC1=CC(=CN.... |
18 | 5F25 | Kd = 9.1 uM | 5TU | C14 H14 N2 O2 | CC1=CC(=CN.... |
19 | 4Z6I | - | 4L3 | C27 H31 N3 O4 | CC1=CC(=O).... |
20 | 6V0S | Kd = 16000 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
21 | 5EU1 | Kd = 15.4 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
22 | 6V14 | Kd = 82 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
23 | 5F2P | Kd = 37.5 uM | 5TY | C10 H12 N4 O | CN1C=Cc2c(.... |
24 | 5E3D | Kd = 95 uM | 5JL | C5 H4 N4 O S2 | C12=C(NC(=.... |
25 | 5C87 | - | 4YS | C9 H7 N O | c1ccc2c(c1.... |
26 | 5O4T | - | 9KT | C10 H10 N2 O2 | CN1c2ccccc.... |
27 | 5OV8 | Kd = 18 uM | AXN | C24 H30 N4 O4 S | CC(C)Cc1cc.... |
28 | 5O4S | ic50 = 3.4 uM | 9KW | C24 H28 N4 O5 S | CN1c2cc(c(.... |
29 | 5MWH | Kd = 1.8 uM | UWX | C24 H30 N4 O5 S | CC(C)Cc1cc.... |
30 | 5DY7 | - | 5GT | C9 H7 F3 N2 O | c1cc2c(cc1.... |
31 | 5T4V | ic50 = 60 nM | N48 | C19 H17 N3 O4 S | CC1=CC(=O).... |
32 | 5DYC | - | 5GU | C8 H7 Br N2 O | c1cc2c(cc1.... |
33 | 5O55 | - | 9L5 | C19 H23 N5 O2 | CCN1c2ccc(.... |
34 | 5EQ1 | Kd = 21 uM | BEA | C9 H8 N3 S | Cc1cccc2c1.... |
35 | 5G4S | ic50 = 1 uM | 8VI | C24 H31 N5 O3 | CCN(c1cc2c.... |
36 | 5EWC | - | 5SJ | C12 H14 N2 O3 | CCOC(=O)c1.... |
37 | 5EPR | Kd = 91 uM | 5QY | C9 H10 N2 O | C[C@H]1C(=.... |
38 | 5EVA | - | 5S9 | C11 H9 F2 N3 O | Cn1c(ccn1).... |
39 | 5ETD | - | 5RN | C10 H9 N O | CC(=O)c1c[.... |
40 | 5DYA | - | 5GV | C11 H12 N2 O3 | CC[C@@H]1C.... |
41 | 5EV9 | - | 5SB | C14 H12 N4 O | CC(=O)Nc1c.... |
42 | 5MYG | Kd = 31 nM | LS8 | C19 H17 N3 O4 S | CC1=Cc2cc(.... |
43 | 5MWZ | Kd = 7.1 uM | KGU | C24 H36 N6 O3 | CCN1c2cc(c.... |
44 | 5G4R | ic50 = 7.943 nM | LF1 | C22 H27 N5 O3 | C[C@@H]1CN.... |
45 | 5OWA | Kd = 3.5 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
46 | 5EM3 | - | 5Q0 | C9 H7 N O | c1cc2c(ccc.... |
47 | 5ETB | Kd = 29 uM | 5RO | C11 H11 N O | Cc1cccc2c1.... |
48 | 4UYE | Kd = 9.54 nM | 9F9 | C22 H26 N4 O3 | CN1c2cc(c(.... |
49 | 5O5F | - | 9LT | C22 H20 F N5 O3 | CCN1c2ccc(.... |
50 | 5O5A | - | 9LN | C22 H21 N5 O3 | CCN1c2ccc(.... |
51 | 5O5H | - | 9LK | C17 H14 Cl N3 O3 | Cc1c(oc(n1.... |
52 | 5C7N | Kd = 0.27 uM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
53 | 5EPS | Kd = 38 uM | 5QX | C9 H10 N2 O | CN1c2ccccc.... |
54 | 5MWG | ic50 = 1.7 uM | WGX | C25 H30 N4 O4 S | CN1c2cc(c(.... |
55 | 5D7X | Kd = 15 uM | XZ8 | C14 H13 N3 O2 | CC1=C(C(=O.... |
56 | 6EKQ | Kd = 10.9 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
57 | 6V1E | Kd = 121 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
58 | 6V17 | Kd = 148 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
59 | 6V0Q | Kd = 4200 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
60 | 6V1H | Kd = 114 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
61 | 6V16 | Kd = 556 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
62 | 6V1F | Kd = 418 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
63 | 3RCW | - | MB3 | C5 H9 N O | CN1CCCC1=O |
64 | 5N49 | ic50 = 450 nM | 8LW | C22 H17 N3 O3 | Cc1cc2c(cc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | XZ8 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 36Z | 0.9450 |
2 | QZ8 | 0.9357 |
3 | P9I | 0.9340 |
4 | BQ5 | 0.9304 |
5 | DIF | 0.9293 |
6 | 25O | 0.9225 |
7 | ABJ | 0.9212 |
8 | AB3 | 0.9197 |
9 | B2T | 0.9176 |
10 | ID8 | 0.9174 |
11 | 2GD | 0.9106 |
12 | TLF | 0.9105 |
13 | 43U | 0.9095 |
14 | JMS | 0.9091 |
15 | 8WZ | 0.9052 |
16 | 43S | 0.9042 |
17 | 6PB | 0.9028 |
18 | 17C | 0.9014 |
19 | 96R | 0.9013 |
20 | 6J3 | 0.8975 |
21 | SGV | 0.8974 |
22 | 3Y7 | 0.8972 |
23 | M4B | 0.8955 |
24 | 5P3 | 0.8937 |
25 | 89J | 0.8926 |
26 | FHI | 0.8903 |
27 | 2LX | 0.8899 |
28 | 5E4 | 0.8897 |
29 | AUV | 0.8886 |
30 | MUR | 0.8879 |
31 | K3Y | 0.8879 |
32 | DXK | 0.8877 |
33 | LUR | 0.8872 |
34 | WVV | 0.8869 |
35 | 636 | 0.8868 |
36 | SOV | 0.8864 |
37 | A3K | 0.8861 |
38 | 6J9 | 0.8857 |
39 | KB8 | 0.8854 |
40 | B4O | 0.8853 |
41 | AJD | 0.8847 |
42 | ELH | 0.8841 |
43 | 5SB | 0.8832 |
44 | TQU | 0.8830 |
45 | AKD | 0.8821 |
46 | A3Q | 0.8808 |
47 | MEX | 0.8801 |
48 | WOE | 0.8790 |
49 | 11G | 0.8786 |
50 | 683 | 0.8783 |
51 | X6P | 0.8782 |
52 | WUB | 0.8757 |
53 | 5I5 | 0.8757 |
54 | LWS | 0.8749 |
55 | 5F8 | 0.8744 |
56 | NIR | 0.8743 |
57 | JR2 | 0.8742 |
58 | 78P | 0.8741 |
59 | HO4 | 0.8741 |
60 | IQQ | 0.8741 |
61 | 145 | 0.8722 |
62 | 4E5 | 0.8722 |
63 | KCH | 0.8716 |
64 | 3RH | 0.8706 |
65 | AVA | 0.8703 |
66 | KFN | 0.8700 |
67 | 7ZL | 0.8700 |
68 | 2GE | 0.8696 |
69 | ZME | 0.8696 |
70 | Q2R | 0.8694 |
71 | 4GP | 0.8693 |
72 | 5FL | 0.8691 |
73 | EAJ | 0.8679 |
74 | Q4G | 0.8678 |
75 | 7NU | 0.8670 |
76 | L5D | 0.8667 |
77 | RVE | 0.8662 |
78 | 3WJ | 0.8658 |
79 | NYJ | 0.8653 |
80 | 61O | 0.8652 |
81 | OX2 | 0.8650 |
82 | 1Z8 | 0.8643 |
83 | 7L4 | 0.8640 |
84 | SA0 | 0.8638 |
85 | 692 | 0.8636 |
86 | Z16 | 0.8634 |
87 | 56N | 0.8632 |
88 | 1ER | 0.8627 |
89 | XFE | 0.8623 |
90 | 3GX | 0.8612 |
91 | EVO | 0.8612 |
92 | VM1 | 0.8606 |
93 | AYS | 0.8605 |
94 | 52B | 0.8602 |
95 | LP8 | 0.8595 |
96 | PBQ | 0.8594 |
97 | YJD | 0.8592 |
98 | 1SF | 0.8591 |
99 | 3CA | 0.8589 |
100 | H70 | 0.8580 |
101 | LFQ | 0.8575 |
102 | RPP | 0.8574 |
103 | A1Y | 0.8567 |
104 | 1FF | 0.8553 |
105 | 3YQ | 0.8547 |
106 | I46 | 0.8514 |