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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 | MF3 | 1 | 1 |
2 | MET | 0.5 | 0.647059 |
3 | 2FM | 0.5 | 0.964286 |
4 | MED | 0.5 | 0.647059 |
5 | DGL | 0.416667 | 0.625 |
6 | GGL | 0.416667 | 0.625 |
7 | GLU | 0.416667 | 0.625 |
8 | DAB | 0.411765 | 0.636364 |
9 | HSE | 0.411765 | 0.617647 |
10 | ABA | 0.40625 | 0.6 |
11 | DBB | 0.40625 | 0.6 |
12 | API | 0.4 | 0.606061 |
13 | HCS | 0.4 | 0.733333 |
14 | NVA | 0.4 | 0.645161 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | UN1 | 0.9645 |
2 | F98 | 0.9603 |
3 | 2JJ | 0.9513 |
4 | 5OY | 0.9510 |
5 | OOG | 0.9468 |
6 | KPC | 0.9405 |
7 | 1PS | 0.9395 |
8 | DXP | 0.9375 |
9 | LUQ | 0.9337 |
10 | 4TP | 0.9330 |
11 | QFJ | 0.9326 |
12 | FOM | 0.9304 |
13 | ARG | 0.9298 |
14 | TZP | 0.9294 |
15 | 9GB | 0.9246 |
16 | 1HS | 0.9237 |
17 | Q04 | 0.9232 |
18 | MES | 0.9224 |
19 | PC | 0.9210 |
20 | PPY | 0.9201 |
21 | SHI | 0.9200 |
22 | 4TB | 0.9195 |
23 | 0L1 | 0.9195 |
24 | 6HN | 0.9189 |
25 | 3PG | 0.9185 |
26 | LYS | 0.9182 |
27 | DER | 0.9170 |
28 | P81 | 0.9170 |
29 | HFA | 0.9159 |
30 | TIH | 0.9155 |
31 | CIR | 0.9153 |
32 | 9YT | 0.9148 |
33 | NPI | 0.9138 |
34 | LX1 | 0.9135 |
35 | GGB | 0.9134 |
36 | MLZ | 0.9128 |
37 | XRX | 0.9128 |
38 | DHH | 0.9127 |
39 | HCI | 0.9115 |
40 | DEZ | 0.9104 |
41 | 5SP | 0.9103 |
42 | TX4 | 0.9103 |
43 | PHE | 0.9101 |
44 | ILO | 0.9099 |
45 | 11C | 0.9091 |
46 | A5P | 0.9088 |
47 | TEG | 0.9084 |
48 | NNH | 0.9083 |
49 | DHC | 0.9078 |
50 | DX5 | 0.9076 |
51 | KPA | 0.9075 |
52 | IVL | 0.9068 |
53 | DAR | 0.9060 |
54 | 4ZD | 0.9059 |
55 | GLR | 0.9052 |
56 | BCH | 0.9048 |
57 | DHM | 0.9040 |
58 | E4P | 0.9037 |
59 | DXG | 0.9037 |
60 | 1X4 | 0.9034 |
61 | KDG | 0.9034 |
62 | M3L | 0.9029 |
63 | 3S5 | 0.9028 |
64 | TYR | 0.9027 |
65 | IAR | 0.9021 |
66 | CCD | 0.9020 |
67 | MLY | 0.9019 |
68 | CXP | 0.9017 |
69 | DZA | 0.9014 |
70 | S8V | 0.9011 |
71 | XOG | 0.9010 |
72 | PML | 0.9009 |
73 | NSB | 0.9006 |
74 | AT3 | 0.9005 |
75 | ENO | 0.8997 |
76 | 58X | 0.8993 |
77 | NFA | 0.8990 |
78 | TCA | 0.8983 |
79 | MSL | 0.8983 |
80 | KNA | 0.8976 |
81 | 2NP | 0.8972 |
82 | HC4 | 0.8970 |
83 | 7OD | 0.8966 |
84 | PBA | 0.8966 |
85 | AHC | 0.8964 |
86 | DLY | 0.8964 |
87 | AHN | 0.8958 |
88 | ENW | 0.8956 |
89 | GVA | 0.8956 |
90 | 5RP | 0.8955 |
91 | EGV | 0.8948 |
92 | HSX | 0.8948 |
93 | PPT | 0.8947 |
94 | 5LD | 0.8947 |
95 | GRQ | 0.8946 |
96 | C82 | 0.8939 |
97 | 6CL | 0.8936 |
98 | Z70 | 0.8924 |
99 | 3YP | 0.8924 |
100 | GPJ | 0.8923 |
101 | LYN | 0.8921 |
102 | BL0 | 0.8920 |
103 | HPV | 0.8920 |
104 | E8U | 0.8919 |
105 | PBN | 0.8915 |
106 | FK8 | 0.8915 |
107 | XIZ | 0.8914 |
108 | 7BC | 0.8913 |
109 | PRO GLY | 0.8912 |
110 | B3U | 0.8910 |
111 | AHL | 0.8908 |
112 | 8SZ | 0.8905 |
113 | HGA | 0.8903 |
114 | 5DL | 0.8902 |
115 | Q06 | 0.8901 |
116 | 650 | 0.8900 |
117 | SB7 | 0.8900 |
118 | ONH | 0.8900 |
119 | DIR | 0.8898 |
120 | 1L5 | 0.8891 |
121 | HPP | 0.8890 |
122 | DTY | 0.8888 |
123 | ENV | 0.8888 |
124 | EN1 | 0.8887 |
125 | IP8 | 0.8885 |
126 | EXY | 0.8884 |
127 | D5X | 0.8879 |
128 | PO6 | 0.8878 |
129 | 26P | 0.8874 |
130 | 64Z | 0.8872 |
131 | CHH | 0.8872 |
132 | XRS | 0.8870 |
133 | PFF | 0.8870 |
134 | OCA | 0.8870 |
135 | DLT | 0.8869 |
136 | O45 | 0.8869 |
137 | SLZ | 0.8853 |
138 | ABH | 0.8844 |
139 | N9J | 0.8841 |
140 | 4LW | 0.8833 |
141 | S0W | 0.8833 |
142 | JX7 | 0.8828 |
143 | R5P | 0.8826 |
144 | 2FX | 0.8822 |
145 | DAH | 0.8816 |
146 | RP5 | 0.8816 |
147 | ZZU | 0.8815 |
148 | MHN | 0.8803 |
149 | RTK | 0.8802 |
150 | ABF | 0.8802 |
151 | GPF | 0.8800 |
152 | KQY | 0.8799 |
153 | GLY GLY GLY | 0.8795 |
154 | GUA | 0.8787 |
155 | HXY | 0.8784 |
156 | HAR | 0.8778 |
157 | HPN | 0.8775 |
158 | 4LR | 0.8774 |
159 | RES | 0.8770 |
160 | HRG | 0.8766 |
161 | 6C5 | 0.8762 |
162 | 4LV | 0.8760 |
163 | PJL | 0.8759 |
164 | XI7 | 0.8758 |
165 | PMV | 0.8756 |
166 | NM3 | 0.8754 |
167 | LPB | 0.8751 |
168 | MHO | 0.8751 |
169 | ATX | 0.8748 |
170 | SOJ | 0.8742 |
171 | EOU | 0.8740 |
172 | 2HC | 0.8740 |
173 | N6C | 0.8739 |
174 | RP3 | 0.8738 |
175 | PCS | 0.8734 |
176 | SG3 | 0.8732 |
177 | EYV | 0.8732 |
178 | 0A9 | 0.8732 |
179 | MEQ | 0.8731 |
180 | HMS | 0.8731 |
181 | SHV | 0.8731 |
182 | AG2 | 0.8730 |
183 | 4BF | 0.8729 |
184 | FXY | 0.8727 |
185 | HIC | 0.8726 |
186 | TYC | 0.8720 |
187 | HF2 | 0.8718 |
188 | 6C9 | 0.8714 |
189 | F06 | 0.8714 |
190 | GB5 | 0.8713 |
191 | LPA | 0.8712 |
192 | HL4 | 0.8711 |
193 | RKV | 0.8710 |
194 | 5TO | 0.8710 |
195 | 1AE | 0.8709 |
196 | WT2 | 0.8709 |
197 | YOF | 0.8707 |
198 | 9J6 | 0.8701 |
199 | F90 | 0.8700 |
200 | MP5 | 0.8700 |
201 | 4FE | 0.8694 |
202 | TB8 | 0.8693 |
203 | ACA | 0.8689 |
204 | R52 | 0.8686 |
205 | FB6 | 0.8680 |
206 | 4JK | 0.8678 |
207 | TOH | 0.8677 |
208 | NMH | 0.8674 |
209 | KYN | 0.8670 |
210 | 5WN | 0.8667 |
211 | LGT | 0.8667 |
212 | SME | 0.8664 |
213 | GAE | 0.8658 |
214 | 7C3 | 0.8655 |
215 | CUW | 0.8653 |
216 | 6ZX | 0.8652 |
217 | 3H2 | 0.8651 |
218 | NMM | 0.8649 |
219 | 37E | 0.8648 |
220 | P7Y | 0.8648 |
221 | 4FP | 0.8648 |
222 | 11X | 0.8637 |
223 | 0A1 | 0.8628 |
224 | A51 | 0.8627 |
225 | RGP | 0.8623 |
226 | R10 | 0.8622 |
227 | P4F | 0.8606 |
228 | P93 | 0.8600 |
229 | EQW | 0.8596 |
230 | 7O4 | 0.8595 |
231 | 5OO | 0.8594 |
232 | MMS | 0.8594 |
233 | QH3 | 0.8594 |
234 | URP | 0.8593 |
235 | 657 | 0.8587 |
236 | SSC | 0.8573 |
237 | STX | 0.8572 |
238 | HBU | 0.8567 |
239 | KPV | 0.8557 |
240 | 5XA | 0.8556 |
241 | 6FG | 0.8554 |
242 | EUH | 0.8548 |
243 | 9J3 | 0.8537 |
244 | 0NX | 0.8534 |
245 | ALY | 0.8512 |
246 | M45 | 0.8512 |
This union binding pocket(no: 1) in the query (biounit: 1yvm.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |