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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 6 families. | |||||
1 | 2GG0 | ic50 = 1.7 uM | U11 | C16 H20 F3 N3 O5 | C[C@@H](C(.... |
2 | 1YVM | Ki = 0.4 uM | TMG | C10 H7 N3 S | c1ccc2c(c1.... |
3 | 2GU6 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
4 | 2Q95 | ic50 = 1.6 uM | A05 | C11 H6 Cl N O5 | c1cc(c(cc1.... |
5 | 2GG8 | ic50 = 25 uM | U15 | C20 H31 N3 O5 | Cc1ccc(cc1.... |
6 | 2GTX | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
7 | 2EVC | ic50 = 0.29 uM | FC3 | C12 H7 F3 O3 | c1ccc(c(c1.... |
8 | 4A6W | ic50 = 1.9 uM | 5C1 | C10 H7 Cl N2 O3 | c1ccc(c(c1.... |
9 | 2GG3 | ic50 = 0.58 uM | U13 | C9 H7 F N6 | [H]/N=C/1C.... |
10 | 3D27 | ic50 = 55.7 uM | W29 | C12 H12 O2 S | CCc1ccsc1c.... |
11 | 2GG7 | ic50 = 1.75 uM | U14 | C10 H8 N6 O2 | [H]/N=C1/C.... |
12 | 2GU5 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
13 | 1XNZ | ic50 = 0.24 uM | FCD | C11 H7 Cl O3 | c1ccc(c(c1.... |
14 | 4A6V | ic50 = 1.9 uM | IKY | C11 H7 F3 N2 O3 | c1ccc(c(c1.... |
15 | 1C21 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
16 | 2Q92 | ic50 = 1.1 uM | B23 | C11 H7 N O5 | c1ccc(c(c1.... |
17 | 1C27 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
18 | 1C24 | - | MPJ | C4 H12 N O2 P S | CSCC[C@H](.... |
19 | 2EVO | ic50 = 0.067 uM | CT0 | C10 H13 N3 O2 S | c1csc(n1)N.... |
20 | 2P99 | ic50 = 1.16 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
21 | 2GG9 | ic50 = 3.5 uM | U16 | C22 H35 N3 O5 | CC(C)C[C@H.... |
22 | 2Q94 | ic50 = 0.37 uM | A04 | C12 H7 F3 O4 | c1ccc(c(c1.... |
23 | 2P98 | ic50 = 0.64 uM | YE7 | C12 H10 N4 O | c1ccc2c(c1.... |
24 | 2GGB | ic50 = 12 uM | U17 | C17 H33 N3 O6 | CCCC[C@H](.... |
25 | 2EVM | ic50 = 0.693 uM | FC2 | C11 H6 Cl2 O3 | c1cc(c(cc1.... |
26 | 1C22 | - | MF3 | C5 H8 F3 N O2 S | C(CSC(F)(F.... |
27 | 1C23 | - | MPH | C4 H12 N O3 P S | CSCC[C@H](.... |
28 | 2Q96 | ic50 = 1.2 uM | A18 | C12 H9 Cl O3 | c1ccc(c(c1.... |
29 | 2BB7 | ic50 = 2.14 uM | QMS | C10 H10 N2 O2 S | CS(=O)(=O).... |
30 | 2GG2 | ic50 = 0.25 uM | U12 | C10 H7 F3 N6 | c1cc(cc(c1.... |
31 | 2GGC | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
32 | 2GU4 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
33 | 2Q93 | ic50 = 0.56 uM | B21 | C12 H10 O4 | COc1ccccc1.... |
34 | 2GG5 | ic50 = 0.25 uM | U19 | C10 H7 F3 N6 | [H]/N=C1/C.... |
35 | 3MAT | - | AHH ALA LEU VAL 0A9 | n/a | n/a |
36 | 2P9A | ic50 = 6.56 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 2NQ6 | ic50 = 1.5 uM | HM4 | C14 H16 N4 O3 S | CC(C)(C)OC.... |
2 | 4U69 | Ki = 54.8 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
3 | 2G6P | ic50 = 0.6 uM | HM2 | C18 H17 Cl N4 | Cc1c(c(nc(.... |
4 | 4U73 | Ki = 6.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
5 | 4IKT | ic50 = 0.67 uM | TFV | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
6 | 4U6Z | Ki = 3.9 uM | Q07 | C6 H16 N O3 P | CCC[C@H](C.... |
7 | 4U70 | Ki = 9.5 uM | Q04 | C8 H18 N O3 P | C1CCC(CC1).... |
8 | 4FLI | ic50 = 3.59 uM | Y16 | C14 H26 N2 O6 | CC(C)(C)/C.... |
9 | 4U6C | Ki = 9.9 uM | Q06 | C8 H18 N O3 P | C1CCC(C1)C.... |
10 | 4IKR | ic50 = 0.59 uM | PVP | C16 H20 Cl N5 O | Cc1c(c(nc(.... |
11 | 4FLK | ic50 = 5.58 uM | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
12 | 4IKU | ic50 = 1.79 uM | SHX | C19 H18 Cl N5 O | Cc1c(c(nc(.... |
13 | 2NQ7 | ic50 = 2.9 uM | HM5 | C14 H16 N4 O2 S | CC(C)(C)C(.... |
14 | 4FLL | ic50 = 5.14 uM | YZ6 | C25 H35 N O6 | CC(C)(C)/C.... |
15 | 4U71 | Ki = 6 uM | Q03 | C7 H16 N O3 P | C1CCC(CC1).... |
16 | 4HXX | - | 1AY | C28 H29 Cl2 N5 | Cc1c(c(nc(.... |
17 | 4IKS | ic50 = 7.23 uM | TFD | C18 H16 Cl F3 N6 | Cc1c(c(nc(.... |
18 | 4U6E | Ki = 111.6 uM | Q02 | C7 H10 N O3 P | c1ccc(cc1).... |
19 | 4U1B | Ki = 4.9 uM | Q08 | C8 H20 N O3 P | CCCC(CCC)[.... |
20 | 4FLJ | ic50 = 7.45 uM | Y08 | C22 H38 N2 O6 | CC(C)(C)/C.... |
21 | 2GG0 | ic50 = 1.7 uM | U11 | C16 H20 F3 N3 O5 | C[C@@H](C(.... |
22 | 1YVM | Ki = 0.4 uM | TMG | C10 H7 N3 S | c1ccc2c(c1.... |
23 | 2GU6 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
24 | 2Q95 | ic50 = 1.6 uM | A05 | C11 H6 Cl N O5 | c1cc(c(cc1.... |
25 | 2GG8 | ic50 = 25 uM | U15 | C20 H31 N3 O5 | Cc1ccc(cc1.... |
26 | 2GTX | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
27 | 2EVC | ic50 = 0.29 uM | FC3 | C12 H7 F3 O3 | c1ccc(c(c1.... |
28 | 4A6W | ic50 = 1.9 uM | 5C1 | C10 H7 Cl N2 O3 | c1ccc(c(c1.... |
29 | 2GG3 | ic50 = 0.58 uM | U13 | C9 H7 F N6 | [H]/N=C/1C.... |
30 | 3D27 | ic50 = 55.7 uM | W29 | C12 H12 O2 S | CCc1ccsc1c.... |
31 | 2GG7 | ic50 = 1.75 uM | U14 | C10 H8 N6 O2 | [H]/N=C1/C.... |
32 | 2GU5 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
33 | 1XNZ | ic50 = 0.24 uM | FCD | C11 H7 Cl O3 | c1ccc(c(c1.... |
34 | 4A6V | ic50 = 1.9 uM | IKY | C11 H7 F3 N2 O3 | c1ccc(c(c1.... |
35 | 1C21 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
36 | 2Q92 | ic50 = 1.1 uM | B23 | C11 H7 N O5 | c1ccc(c(c1.... |
37 | 1C27 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
38 | 1C24 | - | MPJ | C4 H12 N O2 P S | CSCC[C@H](.... |
39 | 2EVO | ic50 = 0.067 uM | CT0 | C10 H13 N3 O2 S | c1csc(n1)N.... |
40 | 2P99 | ic50 = 1.16 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
41 | 2GG9 | ic50 = 3.5 uM | U16 | C22 H35 N3 O5 | CC(C)C[C@H.... |
42 | 2Q94 | ic50 = 0.37 uM | A04 | C12 H7 F3 O4 | c1ccc(c(c1.... |
43 | 2P98 | ic50 = 0.64 uM | YE7 | C12 H10 N4 O | c1ccc2c(c1.... |
44 | 2GGB | ic50 = 12 uM | U17 | C17 H33 N3 O6 | CCCC[C@H](.... |
45 | 2EVM | ic50 = 0.693 uM | FC2 | C11 H6 Cl2 O3 | c1cc(c(cc1.... |
46 | 1C22 | - | MF3 | C5 H8 F3 N O2 S | C(CSC(F)(F.... |
47 | 1C23 | - | MPH | C4 H12 N O3 P S | CSCC[C@H](.... |
48 | 2Q96 | ic50 = 1.2 uM | A18 | C12 H9 Cl O3 | c1ccc(c(c1.... |
49 | 2BB7 | ic50 = 2.14 uM | QMS | C10 H10 N2 O2 S | CS(=O)(=O).... |
50 | 2GG2 | ic50 = 0.25 uM | U12 | C10 H7 F3 N6 | c1cc(cc(c1.... |
51 | 2GGC | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
52 | 2GU4 | - | NLP | C5 H14 N O3 P | CCCC[C@H](.... |
53 | 2Q93 | ic50 = 0.56 uM | B21 | C12 H10 O4 | COc1ccccc1.... |
54 | 2GG5 | ic50 = 0.25 uM | U19 | C10 H7 F3 N6 | [H]/N=C1/C.... |
55 | 3MAT | - | AHH ALA LEU VAL 0A9 | n/a | n/a |
56 | 2P9A | ic50 = 6.56 uM | YE6 | C11 H9 Cl N2 O2 | c1ccc(c(c1.... |
57 | 4IU6 | - | FZ1 | C24 H23 N5 O | COc1ccc(cc.... |
58 | 1QXZ | ic50 = 19 uM | M3C | C8 H14 N2 O2 S2 | CSCC[C@@H].... |
59 | 1QXY | ic50 = 16 uM | M2C | C10 H16 N2 O2 S | CSCC[C@@H].... |
60 | 1QXW | ic50 = 7 uM | M1C | C10 H22 N2 O2 | CCCC[C@@H].... |
61 | 3IU9 | ic50 = 0.24 uM | T07 | C9 H8 Cl2 N4 S | c1cc(c(cc1.... |
62 | 3IU7 | ic50 = 16 uM | FCD | C11 H7 Cl O3 | c1ccc(c(c1.... |
63 | 3PKE | - | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
64 | 3PKB | ic50 = 0.62 uM | Y16 | C14 H26 N2 O6 | CC(C)(C)/C.... |
65 | 3PKA | ic50 = 0.54 uM | Y02 | C23 H37 N O6 | Cc1cc(c(c(.... |
66 | 3PKC | ic50 = 0.96 uM | Y08 | C22 H38 N2 O6 | CC(C)(C)/C.... |
67 | 3IU8 | ic50 = 0.58 uM | T03 | C9 H8 F N3 S | c1cc(ccc1C.... |
68 | 3PKD | ic50 = 0.76 uM | Y10 | C21 H31 N O5 | CC(C)(C)/C.... |
69 | 1YJ3 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | MPJ | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MET | 0.9772 |
2 | ORN | 0.9731 |
3 | MSE | 0.9716 |
4 | KMT | 0.9566 |
5 | LYS | 0.9542 |
6 | MPH | 0.9489 |
7 | NLE | 0.9465 |
8 | NLP | 0.9448 |
9 | LYN | 0.9430 |
10 | HCS | 0.9400 |
11 | ONH | 0.9390 |
12 | HSE | 0.9382 |
13 | GLN | 0.9346 |
14 | 9ON | 0.9327 |
15 | GLU | 0.9312 |
16 | MED | 0.9300 |
17 | CSS | 0.9298 |
18 | ONL | 0.9268 |
19 | AKG | 0.9265 |
20 | ASP | 0.9261 |
21 | HTX | 0.9261 |
22 | OGA | 0.9241 |
23 | KQY | 0.9222 |
24 | MHO | 0.9211 |
25 | 2CO | 0.9209 |
26 | HPN | 0.9204 |
27 | NWH | 0.9204 |
28 | AG2 | 0.9181 |
29 | SME | 0.9178 |
30 | S2G | 0.9177 |
31 | NVA | 0.9168 |
32 | 9X7 | 0.9163 |
33 | LEU | 0.9157 |
34 | DLY | 0.9156 |
35 | 2IT | 0.9144 |
36 | ILE | 0.9131 |
37 | 69O | 0.9127 |
38 | SKJ | 0.9105 |
39 | 6NA | 0.9088 |
40 | 5XB | 0.9084 |
41 | GGL | 0.9081 |
42 | SHV | 0.9077 |
43 | 2HG | 0.9072 |
44 | DAL DAL | 0.9070 |
45 | RUJ | 0.9065 |
46 | N6C | 0.9064 |
47 | 2EH | 0.9060 |
48 | 3OL | 0.9058 |
49 | 3OM | 0.9058 |
50 | NF3 | 0.9033 |
51 | DAB | 0.9022 |
52 | LMR | 0.8993 |
53 | NTU | 0.8992 |
54 | B3M | 0.8988 |
55 | GUA | 0.8988 |
56 | TZE | 0.8980 |
57 | MLT | 0.8977 |
58 | AL0 | 0.8975 |
59 | DGL | 0.8973 |
60 | 8SZ | 0.8972 |
61 | 1SP | 0.8968 |
62 | SLZ | 0.8958 |
63 | 98J | 0.8958 |
64 | ACA | 0.8956 |
65 | OCT | 0.8948 |
66 | 6XA | 0.8941 |
67 | I38 | 0.8938 |
68 | DGN | 0.8936 |
69 | SD4 | 0.8918 |
70 | PG0 | 0.8917 |
71 | BHL BHL | 0.8917 |
72 | BHL | 0.8917 |
73 | VKC | 0.8915 |
74 | SSB | 0.8912 |
75 | GLY GLY | 0.8905 |
76 | SEP | 0.8896 |
77 | 258 | 0.8894 |
78 | MHN | 0.8888 |
79 | MSL | 0.8886 |
80 | 5XA | 0.8886 |
81 | CMS | 0.8881 |
82 | 9YL | 0.8877 |
83 | DPF | 0.8877 |
84 | RB5 | 0.8863 |
85 | NMH | 0.8850 |
86 | OCA | 0.8849 |
87 | 9J3 | 0.8847 |
88 | 7C3 | 0.8841 |
89 | OKG | 0.8835 |
90 | SHO | 0.8831 |
91 | 2FT | 0.8830 |
92 | DZA | 0.8829 |
93 | Q07 | 0.8828 |
94 | DAV | 0.8827 |
95 | OOG | 0.8827 |
96 | OEG | 0.8817 |
97 | K6V | 0.8814 |
98 | FOC | 0.8807 |
99 | CEE | 0.8805 |
100 | UN1 | 0.8805 |
101 | XUL | 0.8801 |
102 | DIR | 0.8791 |
103 | XLS | 0.8791 |
104 | AT3 | 0.8777 |
105 | XYL | 0.8776 |
106 | 268 | 0.8761 |
107 | HC4 | 0.8759 |
108 | SGL | 0.8758 |
109 | 152 | 0.8756 |
110 | PLU | 0.8749 |
111 | AE3 | 0.8743 |
112 | THE | 0.8742 |
113 | 9YT | 0.8742 |
114 | ROR | 0.8738 |
115 | 16D | 0.8728 |
116 | IXW | 0.8721 |
117 | SPD | 0.8721 |
118 | ZGL | 0.8720 |
119 | HGA | 0.8716 |
120 | URQ | 0.8713 |
121 | 7OD | 0.8702 |
122 | 0VT | 0.8701 |
123 | EOU | 0.8700 |
124 | XRG | 0.8683 |
125 | MTL | 0.8680 |
126 | CUW | 0.8677 |
127 | RBL | 0.8672 |
128 | IP8 | 0.8671 |
129 | HE2 | 0.8670 |
130 | NYL | 0.8667 |
131 | QDK | 0.8664 |
132 | 0L1 | 0.8661 |
133 | MLE | 0.8660 |
134 | DTU | 0.8659 |
135 | MLZ | 0.8656 |
136 | MD0 | 0.8646 |
137 | 5FX | 0.8645 |
138 | O8Y | 0.8645 |
139 | 7BC | 0.8642 |
140 | CHH | 0.8639 |
141 | DPJ | 0.8639 |
142 | OPE | 0.8638 |
143 | 8EW | 0.8636 |
144 | SOR | 0.8636 |
145 | HP6 | 0.8631 |
146 | TAG | 0.8627 |
147 | RTK | 0.8621 |
148 | 266 | 0.8611 |
149 | TIH | 0.8607 |
150 | OSE | 0.8605 |
151 | JZ7 | 0.8599 |
152 | SYM | 0.8596 |
153 | NM2 | 0.8558 |
154 | 1H1 | 0.8557 |
155 | MEV | 0.8529 |
156 | DYA | 0.8524 |
This union binding pocket(no: 1) in the query (biounit: 1yvm.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |