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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 5 families. | |||||
1 | 6EA1 | Ki = 257 nM | J0Y | C17 H11 F7 N2 O3 | c1cc(ccc1c.... |
2 | 4K5N | Ki = 127 uM | 1OU | C8 H13 N4 O3 P | [H]/N=C(/N.... |
3 | 4R5T | Ki = 0.8 uM | R5T | C16 H20 N4 O4 | CC(C)(C)OC.... |
4 | 4ZX6 | Ki = 5.4 uM | 4U6 | C20 H24 N4 O4 | CC(C)(C)C(.... |
5 | 4K5P | Ki = 345 uM | 1OS | C8 H12 N3 O3 P | [H]/N=C(c1.... |
6 | 6EAB | Ki = 431 nM | J2D | C20 H19 F3 N2 O4 | c1cc(ccc1c.... |
7 | 4ZX5 | Ki = 0.64 uM | 4TM | C17 H20 N2 O3 S | CC(C)(C)C(.... |
8 | 3EBH | Ki = 478.2 nM | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
9 | 6SBQ | Ki = 0.04 uM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
10 | 6EE4 | Ki = 202 nM | J4S | C19 H17 F3 N2 O3 | c1cc(ccc1c.... |
11 | 4ZX4 | Ki = 0.078 uM | 4TL | C19 H19 F3 N2 O3 | CC(C)(C)C(.... |
12 | 4ZW7 | Ki = 19 uM | 4SZ | C19 H19 F3 N2 O4 | CC(C)(C)OC.... |
13 | 4ZW3 | Ki = 0.027 uM | 4S9 | C13 H17 Br N2 O4 | CC(C)(C)OC.... |
14 | 6EED | Ki = 812 nM | J6A | C22 H23 F3 N2 O3 | c1cc(ccc1c.... |
15 | 4K5M | Ki = 193 uM | 1OV | C5 H15 N4 O3 P | [H]/N=C(/N.... |
16 | 4ZW8 | Ki = 1.1 uM | 4T2 | C20 H24 N4 O5 | CC(C)(C)OC.... |
17 | 4ZX3 | Ki = 0.065 uM | 4TK | C13 H17 Br N2 O3 | CC(C)(C)C(.... |
18 | 3Q44 | Ki = 490 nM | D50 | C23 H30 N2 O5 | CC(C)C[C@@.... |
19 | 6EE3 | Ki = 137 nM | J4V | C25 H25 F3 N2 O3 | c1cc(ccc1c.... |
20 | 3Q43 | Ki = 43 nM | D66 | C17 H26 N2 O5 | CC(C)C[C@@.... |
21 | 4ZW5 | Ki = 37 uM | 4SA | C19 H22 N2 O4 | CC(C)(C)OC.... |
22 | 4X2U | - | TOD | C16 H22 N2 O6 | CC(C)C[C@H.... |
23 | 6SBR | Ki = 0.005 uM | L5E | C11 H14 Br2 N O2 | c1cc(c2c(c.... |
24 | 6EE6 | Ki = 216 nM | J4P | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
25 | 3T8V | Ki = 260 nM | BTJ | C54 H67 N7 O11 | C[C@@H](C(.... |
26 | 4K5O | Ki = 104 uM | 1OT | C10 H12 N3 O3 P | c1cnn(c1)c.... |
27 | 4R5X | Ki = 5.5 uM | R5X | C18 H17 N5 O3 | c1cc(cc(c1.... |
28 | 6EA2 | Ki = 285 nM | J1G | C20 H19 F3 N2 O3 | c1cc(ccc1c.... |
29 | 3EBI | Ki = 79 nM | BEY | C19 H24 N O4 P | c1ccc(cc1).... |
30 | 4ZW6 | Ki = 1.9 uM | 4SY | C17 H22 N4 O4 | CC(C)(C)OC.... |
31 | 6EAA | Ki = 818 nM | J1V | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
32 | 4R5V | Ki = 0.7 uM | R5V | C16 H20 N4 O3 | CC(C)(C)C(.... |
33 | 4K5L | Ki = 11 uM | 19N | C6 H17 N4 O3 P | [H]/N=C(N).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5MFT | Ki = 34 nM | 7MF | C17 H19 Br N O2 | c1ccc(cc1).... |
2 | 3B3B | - | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
3 | 3B2X | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
4 | 4Q4I | ic50 = 0.047 uM | L2O VAL VAL ASP | n/a | n/a |
5 | 5MFR | Ki = 50000 nM | 7MK | C11 H16 N O2 | c1ccc2c(c1.... |
6 | 3B34 | - | PHE | C9 H11 N O2 | c1ccc(cc1).... |
7 | 2ZXG | Ki = 0.00000079 M | S23 | C21 H27 N2 O5 P | C[C@H](N)[.... |
8 | 3B37 | - | TYR | C9 H11 N O3 | c1cc(ccc1C.... |
9 | 2HPT | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
10 | 6G8B | - | 7MF | C17 H19 Br N O2 | c1ccc(cc1).... |
11 | 2DQM | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
12 | 5MFS | Ki = 330 nM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
13 | 3KED | ic50 = 3.6 mM | DAB | C4 H10 N2 O2 | C(CN)[C@@H.... |
14 | 3QJX | - | SER | C3 H7 N O3 | C([C@@H](C.... |
15 | 4Q4E | ic50 = 0.19 uM | BB2 | C19 H35 N3 O5 | CCCCC[C@H].... |
16 | 3B2P | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
17 | 6EA1 | Ki = 257 nM | J0Y | C17 H11 F7 N2 O3 | c1cc(ccc1c.... |
18 | 4K5N | Ki = 127 uM | 1OU | C8 H13 N4 O3 P | [H]/N=C(/N.... |
19 | 4R5T | Ki = 0.8 uM | R5T | C16 H20 N4 O4 | CC(C)(C)OC.... |
20 | 4ZX6 | Ki = 5.4 uM | 4U6 | C20 H24 N4 O4 | CC(C)(C)C(.... |
21 | 4K5P | Ki = 345 uM | 1OS | C8 H12 N3 O3 P | [H]/N=C(c1.... |
22 | 6EAB | Ki = 431 nM | J2D | C20 H19 F3 N2 O4 | c1cc(ccc1c.... |
23 | 4ZX5 | Ki = 0.64 uM | 4TM | C17 H20 N2 O3 S | CC(C)(C)C(.... |
24 | 3EBH | Ki = 478.2 nM | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
25 | 6SBQ | Ki = 0.04 uM | 7ML | C17 H20 N O2 | c1ccc(cc1).... |
26 | 6EE4 | Ki = 202 nM | J4S | C19 H17 F3 N2 O3 | c1cc(ccc1c.... |
27 | 4ZX4 | Ki = 0.078 uM | 4TL | C19 H19 F3 N2 O3 | CC(C)(C)C(.... |
28 | 4ZW7 | Ki = 19 uM | 4SZ | C19 H19 F3 N2 O4 | CC(C)(C)OC.... |
29 | 4ZW3 | Ki = 0.027 uM | 4S9 | C13 H17 Br N2 O4 | CC(C)(C)OC.... |
30 | 6EED | Ki = 812 nM | J6A | C22 H23 F3 N2 O3 | c1cc(ccc1c.... |
31 | 4K5M | Ki = 193 uM | 1OV | C5 H15 N4 O3 P | [H]/N=C(/N.... |
32 | 4ZW8 | Ki = 1.1 uM | 4T2 | C20 H24 N4 O5 | CC(C)(C)OC.... |
33 | 4ZX3 | Ki = 0.065 uM | 4TK | C13 H17 Br N2 O3 | CC(C)(C)C(.... |
34 | 3Q44 | Ki = 490 nM | D50 | C23 H30 N2 O5 | CC(C)C[C@@.... |
35 | 6EE3 | Ki = 137 nM | J4V | C25 H25 F3 N2 O3 | c1cc(ccc1c.... |
36 | 3Q43 | Ki = 43 nM | D66 | C17 H26 N2 O5 | CC(C)C[C@@.... |
37 | 4ZW5 | Ki = 37 uM | 4SA | C19 H22 N2 O4 | CC(C)(C)OC.... |
38 | 4X2U | - | TOD | C16 H22 N2 O6 | CC(C)C[C@H.... |
39 | 6SBR | Ki = 0.005 uM | L5E | C11 H14 Br2 N O2 | c1cc(c2c(c.... |
40 | 6EE6 | Ki = 216 nM | J4P | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
41 | 3T8V | Ki = 260 nM | BTJ | C54 H67 N7 O11 | C[C@@H](C(.... |
42 | 4K5O | Ki = 104 uM | 1OT | C10 H12 N3 O3 P | c1cnn(c1)c.... |
43 | 4R5X | Ki = 5.5 uM | R5X | C18 H17 N5 O3 | c1cc(cc(c1.... |
44 | 6EA2 | Ki = 285 nM | J1G | C20 H19 F3 N2 O3 | c1cc(ccc1c.... |
45 | 3EBI | Ki = 79 nM | BEY | C19 H24 N O4 P | c1ccc(cc1).... |
46 | 4ZW6 | Ki = 1.9 uM | 4SY | C17 H22 N4 O4 | CC(C)(C)OC.... |
47 | 6EAA | Ki = 818 nM | J1V | C21 H21 F3 N2 O3 | c1cc(ccc1c.... |
48 | 4R5V | Ki = 0.7 uM | R5V | C16 H20 N4 O3 | CC(C)(C)C(.... |
49 | 4K5L | Ki = 11 uM | 19N | C6 H17 N4 O3 P | [H]/N=C(N).... |
50 | 4QHP | Ki = 9 nM | 32Q | C20 H27 N2 O4 P | c1ccc(cc1).... |
51 | 4QIR | Ki = 112 nM | 379 | C18 H23 N2 O4 P | c1ccc(cc1).... |
52 | 4QUO | Ki = 12 nM | 3DZ | C20 H27 N2 O4 P | c1ccc(cc1).... |
53 | 4QPE | - | 37E | C8 H19 N2 O3 P | C1CCC(CC1).... |
54 | 4QME | Ki = 302 nM | 37B | C19 H24 N O4 P | c1ccc(cc1).... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 4MB | 0.9589 |
2 | 4NP | 0.9480 |
3 | 2O8 | 0.9318 |
4 | EPE | 0.9315 |
5 | 5DS | 0.9270 |
6 | 0F3 | 0.9253 |
7 | PNP | 0.9227 |
8 | 4NS | 0.9207 |
9 | PPN | 0.9200 |
10 | 657 | 0.9180 |
11 | YI6 | 0.9176 |
12 | UA5 | 0.9158 |
13 | 1OT | 0.9133 |
14 | SYE | 0.9091 |
15 | LR8 | 0.9085 |
16 | 88L | 0.9066 |
17 | 4AF | 0.9065 |
18 | 9VQ | 0.9048 |
19 | EUH | 0.9043 |
20 | J1K | 0.9042 |
21 | 1FD | 0.9037 |
22 | ZZA | 0.9031 |
23 | 5RP | 0.9026 |
24 | VC3 | 0.9013 |
25 | AES | 0.9002 |
26 | BL0 | 0.9001 |
27 | AAN | 0.9001 |
28 | F02 | 0.9000 |
29 | 535 | 0.8999 |
30 | RVE | 0.8981 |
31 | 0A1 | 0.8970 |
32 | 9NB | 0.8967 |
33 | 3W6 | 0.8962 |
34 | 3W3 | 0.8959 |
35 | TRP | 0.8945 |
36 | K4V | 0.8940 |
37 | 6P3 | 0.8936 |
38 | N4E | 0.8934 |
39 | EYJ | 0.8932 |
40 | JW8 | 0.8922 |
41 | G14 | 0.8922 |
42 | 4AU | 0.8915 |
43 | TMG | 0.8914 |
44 | RA7 | 0.8911 |
45 | 9FH | 0.8907 |
46 | IBP | 0.8907 |
47 | SNO | 0.8907 |
48 | YE6 | 0.8906 |
49 | 7MW | 0.8898 |
50 | 3VQ | 0.8877 |
51 | 54Z | 0.8872 |
52 | 5O6 | 0.8862 |
53 | 4I8 | 0.8859 |
54 | I3E | 0.8859 |
55 | FER | 0.8856 |
56 | TYR | 0.8854 |
57 | 2FX | 0.8851 |
58 | HHH | 0.8851 |
59 | 80G | 0.8851 |
60 | B41 | 0.8847 |
61 | GWM | 0.8841 |
62 | L15 | 0.8831 |
63 | 2D2 | 0.8829 |
64 | Z13 | 0.8826 |
65 | 2QC | 0.8826 |
66 | 86L | 0.8814 |
67 | 8D6 | 0.8808 |
68 | A5Q | 0.8805 |
69 | EYV | 0.8804 |
70 | 4JE | 0.8802 |
71 | 3N1 | 0.8800 |
72 | ODK | 0.8799 |
73 | ST2 | 0.8793 |
74 | EYY | 0.8790 |
75 | 14N | 0.8788 |
76 | QME | 0.8783 |
77 | RYV | 0.8781 |
78 | A5K | 0.8779 |
79 | LOT | 0.8776 |
80 | 9BF | 0.8770 |
81 | 0GA | 0.8769 |
82 | MP5 | 0.8766 |
83 | DTY | 0.8764 |
84 | 6MW | 0.8760 |
85 | EUE | 0.8759 |
86 | MKN | 0.8757 |
87 | C53 | 0.8755 |
88 | A5P | 0.8751 |
89 | 0NX | 0.8745 |
90 | W23 | 0.8744 |
91 | AM4 | 0.8737 |
92 | KLE | 0.8736 |
93 | DDU | 0.8733 |
94 | OQC | 0.8732 |
95 | ST3 | 0.8730 |
96 | SJK | 0.8721 |
97 | 6SD | 0.8720 |
98 | 5DL | 0.8718 |
99 | HNL | 0.8717 |
100 | 6C5 | 0.8717 |
101 | HNK | 0.8717 |
102 | F4K | 0.8710 |
103 | 4JC | 0.8708 |
104 | TYE | 0.8705 |
105 | JAH | 0.8703 |
106 | 54E | 0.8700 |
107 | 492 | 0.8697 |
108 | ERZ | 0.8697 |
109 | I2E | 0.8692 |
110 | IPE | 0.8687 |
111 | BIO | 0.8684 |
112 | RNO | 0.8681 |
113 | EN1 | 0.8667 |
114 | RPN | 0.8665 |
115 | NGA | 0.8658 |
116 | NK5 | 0.8654 |
117 | SYD | 0.8650 |
118 | FBF | 0.8649 |
119 | 92G | 0.8645 |
120 | API | 0.8644 |
121 | FLP | 0.8642 |
122 | YF3 | 0.8640 |
123 | K82 | 0.8638 |
124 | GZQ | 0.8637 |
125 | Y4L | 0.8636 |
126 | 3W8 | 0.8632 |
127 | Z70 | 0.8632 |
128 | 1KN | 0.8629 |
129 | 50C | 0.8628 |
130 | SQV | 0.8618 |
131 | 7AP | 0.8618 |
132 | IOP | 0.8608 |
133 | 6PG | 0.8606 |
134 | A6W | 0.8604 |
135 | 1AJ | 0.8598 |
136 | PLR | 0.8598 |
137 | T1N | 0.8595 |
138 | D9Z | 0.8595 |
139 | EQW | 0.8592 |
140 | CC5 | 0.8580 |
141 | JGY | 0.8572 |
142 | S7J | 0.8571 |
143 | D1G | 0.8566 |
144 | 27K | 0.8564 |
145 | A4N | 0.8555 |
146 | SSC | 0.8552 |
147 | MS0 | 0.8541 |
148 | 6ZX | 0.8538 |