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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 14 families. | |||||
1 | 4L10 | - | A63 | C16 H12 O3 | COc1ccc(cc.... |
2 | 5NSP | ic50 = 0.34 uM | 97E | C26 H15 Cl N8 O | c1ccc(c(c1.... |
3 | 5NWC | ic50 = 700 nM | 9CE | C14 H11 N3 O | c1ccc(c(c1.... |
4 | 4L33 | - | F70 | C18 H11 N O4 | c1ccc2c(c1.... |
5 | 4UI4 | ic50 = 45 nM | RJN | C23 H19 N3 O3 | c1ccc(cc1).... |
6 | 5NWB | ic50 = 16 nM | 9C5 | C17 H17 N3 O2 | CN(CCO)c1c.... |
7 | 5NVC | ic50 = 650 nM | 9AN | C14 H10 N2 O2 | c1ccc2c(c1.... |
8 | 4KZQ | - | DFL | C15 H12 O3 | c1ccc2c(c1.... |
9 | 4L2K | - | 1V8 | C16 H10 O4 | c1ccc2c(c1.... |
10 | 5NT0 | ic50 = 280 nM | 97H | C14 H11 N3 O | c1ccc2c(c1.... |
11 | 4UI6 | ic50 = 87 nM | ECZ | C16 H11 F3 N2 O2 | COc1cccc2c.... |
12 | 4UI8 | ic50 = 25 nM | IY5 | C15 H9 F3 N2 O2 | c1cc2c(c(c.... |
13 | 4L0V | - | 1V1 | C15 H9 Cl O2 | c1ccc2c(c1.... |
14 | 4L31 | - | F08 | C17 H12 O4 | COC(=O)c1c.... |
15 | 5NVH | ic50 = 15 nM | 9B2 | C19 H19 N3 O | c1ccc2c(c1.... |
16 | 4L2F | - | 1V3 | C15 H9 Cl O2 | c1ccc(cc1).... |
17 | 4UI3 | ic50 = 133 nM | 06R | C15 H9 F3 N2 O | c1ccc2c(c1.... |
18 | 4KZU | - | A73 | C15 H9 Br O2 | c1ccc2c(c1.... |
19 | 4UVP | - | NGJ | C11 H12 N2 O | CCC1=Cc2c(.... |
20 | 5ADS | ic50 = 2.15 uM | QNS | C25 H25 Cl N2 O5 | COc1ccc(cc.... |
21 | 5NVF | ic50 = 16 nM | 9AW | C19 H13 N3 O | c1ccc2c(c1.... |
22 | 5ADR | ic50 = 2.3 uM | QS5 | C26 H28 N2 O5 | Cc1ccc(o1).... |
23 | 5NWG | ic50 = 660 nM | 9CB | C17 H16 Cl N3 O2 | CN(CCO)c1c.... |
24 | 4L09 | - | 1UR | C16 H10 O4 | c1ccc2c(c1.... |
25 | 4L34 | - | 1VG | C16 H10 N4 O2 | c1ccc2c(c1.... |
26 | 4L0S | - | 1UZ | C16 H9 N O2 | c1ccc2c(c1.... |
27 | 5NSX | ic50 = 400 nM | 97K | C15 H10 N4 O | c1ccc2c(c1.... |
28 | 4UI5 | ic50 = 167 nM | BJ4 | C16 H14 N2 O2 | Cc1ccc(cc1.... |
29 | 5ADQ | ic50 = 2.01 uM | A95 | C25 H26 N2 O5 | COc1ccc(cc.... |
30 | 5NT4 | ic50 = 17 nM | 97Z | C18 H17 N3 O2 | c1ccc2c(c1.... |
31 | 4UI7 | ic50 = 44 nM | VT3 | C15 H12 N2 O2 | Cc1ccc(cc1.... |
32 | 5NWD | ic50 = 10 nM | 9C8 | C18 H19 N3 O | CCN(CC)c1c.... |
33 | 4L0T | ic50 = 140 nM | 1V0 | C15 H9 N O4 | c1ccc2c(c1.... |
34 | 5ADT | ic50 = 2.23 uM | 1TC | C25 H26 Cl N3 O5 | Cc1ncc(o1).... |
35 | 5NXE | - | 9D5 | C17 H19 N3 O2 | CN(CCO)c1c.... |
36 | 4L0I | - | 1UW | C18 H14 O4 | CCOC(=O)c1.... |
37 | 4L0B | - | 1UT | C17 H15 N O2 | CN(C)c1ccc.... |
38 | 4L32 | - | 1VF | C21 H20 N2 O3 | CN1CCN(CC1.... |
39 | 5NVE | ic50 = 35 nM | 9AQ | C16 H14 N2 O2 | CCOc1ccc(c.... |
40 | 4L2G | - | 1V4 | C15 H9 F O2 | c1ccc(cc1).... |
41 | 4KZL | - | 20D | C15 H9 F O2 | c1ccc2c(c1.... |
42 | 5ZQP | ic50 = 18.3 nM | 9H3 | C20 H21 N3 O3 | c1ccc2c(c1.... |
43 | 5ZQQ | - | 9H6 | C21 H24 N4 O2 | CN1c2ccccc.... |
44 | 5ZQO | ic50 = 19.4 nM | 9GX | C19 H24 N4 O2 | COc1ccccc1.... |
45 | 6A84 | ic50 = 5.3 nM | 9SU | C20 H23 Cl N4 O | c1cc2c(c(c.... |
46 | 5ZQR | ic50 = 10.6 nM | 9H9 | C22 H26 F2 N4 O2 | c1c(cc(c2c.... |
47 | 6KRO | ic50 = 39.2 nM | DU9 | C27 H35 F N6 O3 | C[C@@H]1CN.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 9 families. | |||||
1 | 4L10 | - | A63 | C16 H12 O3 | COc1ccc(cc.... |
2 | 5NSP | ic50 = 0.34 uM | 97E | C26 H15 Cl N8 O | c1ccc(c(c1.... |
3 | 5NWC | ic50 = 700 nM | 9CE | C14 H11 N3 O | c1ccc(c(c1.... |
4 | 4L33 | - | F70 | C18 H11 N O4 | c1ccc2c(c1.... |
5 | 4UI4 | ic50 = 45 nM | RJN | C23 H19 N3 O3 | c1ccc(cc1).... |
6 | 5NWB | ic50 = 16 nM | 9C5 | C17 H17 N3 O2 | CN(CCO)c1c.... |
7 | 5NVC | ic50 = 650 nM | 9AN | C14 H10 N2 O2 | c1ccc2c(c1.... |
8 | 4KZQ | - | DFL | C15 H12 O3 | c1ccc2c(c1.... |
9 | 4L2K | - | 1V8 | C16 H10 O4 | c1ccc2c(c1.... |
10 | 5NT0 | ic50 = 280 nM | 97H | C14 H11 N3 O | c1ccc2c(c1.... |
11 | 4UI6 | ic50 = 87 nM | ECZ | C16 H11 F3 N2 O2 | COc1cccc2c.... |
12 | 4UI8 | ic50 = 25 nM | IY5 | C15 H9 F3 N2 O2 | c1cc2c(c(c.... |
13 | 4L0V | - | 1V1 | C15 H9 Cl O2 | c1ccc2c(c1.... |
14 | 4L31 | - | F08 | C17 H12 O4 | COC(=O)c1c.... |
15 | 5NVH | ic50 = 15 nM | 9B2 | C19 H19 N3 O | c1ccc2c(c1.... |
16 | 4L2F | - | 1V3 | C15 H9 Cl O2 | c1ccc(cc1).... |
17 | 4UI3 | ic50 = 133 nM | 06R | C15 H9 F3 N2 O | c1ccc2c(c1.... |
18 | 4KZU | - | A73 | C15 H9 Br O2 | c1ccc2c(c1.... |
19 | 4UVP | - | NGJ | C11 H12 N2 O | CCC1=Cc2c(.... |
20 | 5ADS | ic50 = 2.15 uM | QNS | C25 H25 Cl N2 O5 | COc1ccc(cc.... |
21 | 5NVF | ic50 = 16 nM | 9AW | C19 H13 N3 O | c1ccc2c(c1.... |
22 | 5ADR | ic50 = 2.3 uM | QS5 | C26 H28 N2 O5 | Cc1ccc(o1).... |
23 | 5NWG | ic50 = 660 nM | 9CB | C17 H16 Cl N3 O2 | CN(CCO)c1c.... |
24 | 4L09 | - | 1UR | C16 H10 O4 | c1ccc2c(c1.... |
25 | 4L34 | - | 1VG | C16 H10 N4 O2 | c1ccc2c(c1.... |
26 | 4L0S | - | 1UZ | C16 H9 N O2 | c1ccc2c(c1.... |
27 | 5NSX | ic50 = 400 nM | 97K | C15 H10 N4 O | c1ccc2c(c1.... |
28 | 4UI5 | ic50 = 167 nM | BJ4 | C16 H14 N2 O2 | Cc1ccc(cc1.... |
29 | 5ADQ | ic50 = 2.01 uM | A95 | C25 H26 N2 O5 | COc1ccc(cc.... |
30 | 5NT4 | ic50 = 17 nM | 97Z | C18 H17 N3 O2 | c1ccc2c(c1.... |
31 | 4UI7 | ic50 = 44 nM | VT3 | C15 H12 N2 O2 | Cc1ccc(cc1.... |
32 | 5NWD | ic50 = 10 nM | 9C8 | C18 H19 N3 O | CCN(CC)c1c.... |
33 | 4L0T | ic50 = 140 nM | 1V0 | C15 H9 N O4 | c1ccc2c(c1.... |
34 | 5ADT | ic50 = 2.23 uM | 1TC | C25 H26 Cl N3 O5 | Cc1ncc(o1).... |
35 | 5NXE | - | 9D5 | C17 H19 N3 O2 | CN(CCO)c1c.... |
36 | 4L0I | - | 1UW | C18 H14 O4 | CCOC(=O)c1.... |
37 | 4L0B | - | 1UT | C17 H15 N O2 | CN(C)c1ccc.... |
38 | 4L32 | - | 1VF | C21 H20 N2 O3 | CN1CCN(CC1.... |
39 | 5NVE | ic50 = 35 nM | 9AQ | C16 H14 N2 O2 | CCOc1ccc(c.... |
40 | 4L2G | - | 1V4 | C15 H9 F O2 | c1ccc(cc1).... |
41 | 4KZL | - | 20D | C15 H9 F O2 | c1ccc2c(c1.... |
42 | 5ZQP | ic50 = 18.3 nM | 9H3 | C20 H21 N3 O3 | c1ccc2c(c1.... |
43 | 5ZQQ | - | 9H6 | C21 H24 N4 O2 | CN1c2ccccc.... |
44 | 5ZQO | ic50 = 19.4 nM | 9GX | C19 H24 N4 O2 | COc1ccccc1.... |
45 | 6A84 | ic50 = 5.3 nM | 9SU | C20 H23 Cl N4 O | c1cc2c(c(c.... |
46 | 5ZQR | ic50 = 10.6 nM | 9H9 | C22 H26 F2 N4 O2 | c1c(cc(c2c.... |
47 | 6KRO | ic50 = 39.2 nM | DU9 | C27 H35 F N6 O3 | C[C@@H]1CN.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 9B2 | 1 | 1 |
2 | 97Z | 0.758065 | 0.884615 |
3 | F33 | 0.626866 | 0.693548 |
4 | F40 | 0.610169 | 0.717391 |
5 | 25F | 0.606557 | 0.66 |
6 | 3F4 | 0.596774 | 0.634615 |
7 | SZ5 | 0.596774 | 0.702128 |
8 | 91F | 0.596774 | 0.634615 |
9 | RGK | 0.596774 | 0.708333 |
10 | 9AW | 0.590909 | 0.702128 |
11 | 08C | 0.578125 | 0.622642 |
12 | 29F | 0.578125 | 0.647059 |
13 | 06R | 0.578125 | 0.647059 |
14 | 27F | 0.569231 | 0.702128 |
15 | F36 | 0.560606 | 0.66 |
16 | 9A8 | 0.536232 | 0.6 |
17 | 9AQ | 0.536232 | 0.618182 |
18 | 9C8 | 0.536232 | 0.784314 |
19 | W2E | 0.528571 | 0.611111 |
20 | 9C5 | 0.5 | 0.7 |
21 | F35 | 0.493506 | 0.636364 |
22 | 97H | 0.478261 | 0.693878 |
23 | JQF | 0.474359 | 0.614035 |
24 | 9AN | 0.471429 | 0.622642 |
25 | 16I | 0.4625 | 0.618182 |
26 | RJN | 0.447059 | 0.610169 |
27 | 97K | 0.435897 | 0.6 |
28 | 9CE | 0.432836 | 0.653846 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 32F | 0.9538 |
2 | 1VG | 0.9448 |
3 | F08 | 0.9431 |
4 | 1UW | 0.9416 |
5 | U1T | 0.9387 |
6 | KC8 | 0.9375 |
7 | F37 | 0.9372 |
8 | 7GK | 0.9344 |
9 | 31F | 0.9333 |
10 | 55H | 0.9318 |
11 | GN5 | 0.9278 |
12 | L43 | 0.9252 |
13 | F38 | 0.9248 |
14 | 2ZT | 0.9237 |
15 | 1UT | 0.9225 |
16 | MD7 | 0.9184 |
17 | BCE | 0.9175 |
18 | 2ZI | 0.9168 |
19 | F70 | 0.9167 |
20 | XAV | 0.9138 |
21 | 9GX | 0.9134 |
22 | IY5 | 0.9133 |
23 | O53 | 0.9124 |
24 | 72H | 0.9121 |
25 | 1UR | 0.9116 |
26 | 1V0 | 0.9109 |
27 | C9J | 0.9097 |
28 | E8Z | 0.9082 |
29 | JL9 | 0.9077 |
30 | A92 | 0.9065 |
31 | C9G | 0.9047 |
32 | A64 | 0.9044 |
33 | S16 | 0.9029 |
34 | LZ3 | 0.9021 |
35 | 3JD | 0.9003 |
36 | S1C | 0.8994 |
37 | JKN | 0.8994 |
38 | GA6 | 0.8993 |
39 | NNF | 0.8988 |
40 | AU6 | 0.8980 |
41 | BZH | 0.8972 |
42 | 9PC | 0.8950 |
43 | VGN | 0.8945 |
44 | J2W | 0.8939 |
45 | K1B | 0.8935 |
46 | 3K1 | 0.8928 |
47 | M16 | 0.8920 |
48 | LS1 | 0.8919 |
49 | 3GG | 0.8902 |
50 | 68Q | 0.8899 |
51 | 3BE | 0.8899 |
52 | AFI | 0.8898 |
53 | 9FK | 0.8896 |
54 | 2RB | 0.8896 |
55 | SNP | 0.8882 |
56 | A63 | 0.8881 |
57 | 1UZ | 0.8867 |
58 | FJR | 0.8859 |
59 | J2Q | 0.8854 |
60 | 7B1 | 0.8852 |
61 | 0TP | 0.8845 |
62 | 201 | 0.8842 |
63 | 57X | 0.8838 |
64 | ECZ | 0.8837 |
65 | CVF | 0.8832 |
66 | WF4 | 0.8830 |
67 | Z8R | 0.8829 |
68 | KS3 | 0.8826 |
69 | RGZ | 0.8818 |
70 | XEB | 0.8813 |
71 | 4BE | 0.8808 |
72 | BRE | 0.8805 |
73 | 3TH | 0.8785 |
74 | 238 | 0.8784 |
75 | OSD | 0.8784 |
76 | 0S0 | 0.8779 |
77 | 18J | 0.8777 |
78 | 9RB | 0.8774 |
79 | OU1 | 0.8771 |
80 | 5WW | 0.8768 |
81 | TZN | 0.8759 |
82 | FO5 | 0.8759 |
83 | JYZ | 0.8756 |
84 | 2UV | 0.8756 |
85 | LS5 | 0.8755 |
86 | 106 | 0.8747 |
87 | 49J | 0.8719 |
88 | MBT | 0.8716 |
89 | GP6 | 0.8714 |
90 | 18A | 0.8705 |
91 | 7FC | 0.8703 |
92 | 907 | 0.8702 |
93 | GYZ | 0.8694 |
94 | 3G5 | 0.8688 |
95 | 23M | 0.8684 |
96 | GBJ | 0.8678 |
97 | LX8 | 0.8673 |
98 | 9EG | 0.8672 |
99 | TFX | 0.8671 |
100 | 135 | 0.8664 |
101 | CJH | 0.8659 |
102 | YC8 | 0.8654 |
103 | 1VF | 0.8651 |
104 | 8EC | 0.8650 |
105 | 8E6 | 0.8647 |
106 | E98 | 0.8635 |
107 | OSG | 0.8615 |
108 | 8E3 | 0.8613 |
109 | 2BC | 0.8612 |
110 | E92 | 0.8607 |
111 | 2TH | 0.8602 |
112 | 2X1 | 0.8597 |
113 | 5TU | 0.8590 |
114 | J8D | 0.8587 |
115 | O8G | 0.8585 |
116 | 8J4 | 0.8585 |
117 | AT2 | 0.8580 |
118 | 80R | 0.8566 |
119 | 6NE | 0.8559 |
120 | B0W | 0.8557 |
121 | B1N | 0.8541 |
122 | IYX | 0.8530 |
123 | B1W | 0.8527 |
This union binding pocket(no: 1) in the query (biounit: 5nwd.bio2) has 76 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5nwd.bio1) has 54 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6W65 | T9D | 36.7347 |