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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 | CT0 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | CIU | 0.9419 |
2 | 4ZW | 0.9398 |
3 | TEF | 0.9320 |
4 | WA1 | 0.9284 |
5 | D26 | 0.9278 |
6 | PB2 | 0.9272 |
7 | LWA | 0.9251 |
8 | BXS | 0.9226 |
9 | 20P | 0.9219 |
10 | 3K1 | 0.9218 |
11 | HPK | 0.9204 |
12 | BSU | 0.9201 |
13 | MKN | 0.9178 |
14 | C0V | 0.9169 |
15 | REG | 0.9159 |
16 | HPX | 0.9146 |
17 | LC1 | 0.9146 |
18 | Z3R | 0.9145 |
19 | SJR | 0.9140 |
20 | D25 | 0.9139 |
21 | ZTW | 0.9129 |
22 | BP5 | 0.9126 |
23 | BFL | 0.9110 |
24 | TBJ | 0.9106 |
25 | N5B | 0.9072 |
26 | S45 | 0.9070 |
27 | BZM | 0.9065 |
28 | IJ6 | 0.9065 |
29 | JVD | 0.9061 |
30 | 3CX | 0.9059 |
31 | 397 | 0.9059 |
32 | SYD | 0.9057 |
33 | RF2 | 0.9055 |
34 | 856 | 0.9054 |
35 | 6C8 | 0.9053 |
36 | SVG | 0.9051 |
37 | F63 | 0.9050 |
38 | NRG | 0.9049 |
39 | 109 | 0.9044 |
40 | 6PG | 0.9038 |
41 | HDI | 0.9038 |
42 | 4FC | 0.9033 |
43 | L02 | 0.9029 |
44 | 8V8 | 0.9028 |
45 | S0A | 0.9028 |
46 | GJG | 0.9022 |
47 | 1OT | 0.9022 |
48 | BSA | 0.9020 |
49 | HHB | 0.9018 |
50 | BX4 | 0.9017 |
51 | 245 | 0.9012 |
52 | 5TT | 0.9009 |
53 | 1EB | 0.9004 |
54 | 1V6 | 0.9003 |
55 | 2OX | 0.8998 |
56 | KWV | 0.8997 |
57 | 20N | 0.8992 |
58 | 00G | 0.8989 |
59 | Y27 | 0.8989 |
60 | NFZ | 0.8986 |
61 | FZ0 | 0.8983 |
62 | F91 | 0.8979 |
63 | 22J | 0.8979 |
64 | 7KE | 0.8978 |
65 | GGG | 0.8977 |
66 | M28 | 0.8977 |
67 | GHQ | 0.8976 |
68 | Q8D | 0.8973 |
69 | RSV | 0.8973 |
70 | PZX | 0.8972 |
71 | 6P3 | 0.8971 |
72 | 0QA | 0.8958 |
73 | IPJ | 0.8955 |
74 | J2N | 0.8955 |
75 | RDV | 0.8952 |
76 | RAY | 0.8950 |
77 | 39R | 0.8950 |
78 | FLP | 0.8949 |
79 | JON | 0.8946 |
80 | ESJ | 0.8946 |
81 | EEY | 0.8945 |
82 | K0G | 0.8938 |
83 | J3B | 0.8937 |
84 | 7ZO | 0.8935 |
85 | 8EU | 0.8932 |
86 | 0LA | 0.8928 |
87 | 72D | 0.8927 |
88 | DI9 | 0.8927 |
89 | BC5 | 0.8924 |
90 | 0MB | 0.8923 |
91 | FTK | 0.8922 |
92 | KLS | 0.8922 |
93 | JVB | 0.8915 |
94 | RPN | 0.8912 |
95 | 5TO | 0.8912 |
96 | N9M | 0.8904 |
97 | S0B | 0.8903 |
98 | A8D | 0.8903 |
99 | 4VC | 0.8901 |
100 | JP5 | 0.8900 |
101 | 536 | 0.8896 |
102 | NPS | 0.8895 |
103 | G6Q | 0.8894 |
104 | 2L1 | 0.8892 |
105 | FCW | 0.8891 |
106 | AD6 | 0.8891 |
107 | BGK | 0.8886 |
108 | 120 | 0.8884 |
109 | 4AF | 0.8883 |
110 | 4UM | 0.8881 |
111 | D9Q | 0.8881 |
112 | 90G | 0.8873 |
113 | NY4 | 0.8871 |
114 | 1CM | 0.8869 |
115 | D1G | 0.8867 |
116 | PHE ALA | 0.8861 |
117 | 1Q1 | 0.8859 |
118 | PQM | 0.8857 |
119 | K3T | 0.8854 |
120 | 9JH | 0.8853 |
121 | 23M | 0.8852 |
122 | ZW2 | 0.8851 |
123 | 1Q2 | 0.8848 |
124 | P7V | 0.8848 |
125 | M62 | 0.8846 |
126 | ALA ALA ALA | 0.8845 |
127 | A5Q | 0.8845 |
128 | 9RK | 0.8844 |
129 | T1N | 0.8844 |
130 | VGV | 0.8842 |
131 | 5ER | 0.8842 |
132 | 8CC | 0.8841 |
133 | JW2 | 0.8840 |
134 | TFQ | 0.8834 |
135 | 246 | 0.8831 |
136 | 121 | 0.8831 |
137 | F6R | 0.8830 |
138 | QTK | 0.8827 |
139 | 5NR | 0.8825 |
140 | FMH | 0.8825 |
141 | MGB | 0.8823 |
142 | 124 | 0.8823 |
143 | 613 | 0.8818 |
144 | FHV | 0.8818 |
145 | NPX | 0.8816 |
146 | 801 | 0.8815 |
147 | J1K | 0.8812 |
148 | HLP | 0.8809 |
149 | TPM | 0.8808 |
150 | IJ4 | 0.8805 |
151 | 4BX | 0.8801 |
152 | 7FU | 0.8800 |
153 | U55 | 0.8798 |
154 | KU1 | 0.8795 |
155 | RYJ | 0.8792 |
156 | VFJ | 0.8791 |
157 | OLU | 0.8789 |
158 | EZL | 0.8788 |
159 | 3KJ | 0.8785 |
160 | EEK | 0.8779 |
161 | 90M | 0.8774 |
162 | SQG | 0.8771 |
163 | J84 | 0.8771 |
164 | HSA | 0.8770 |
165 | ZE7 | 0.8767 |
166 | HPZ | 0.8766 |
167 | 0OM | 0.8766 |
168 | PIC | 0.8764 |
169 | HAR | 0.8764 |
170 | 7N8 | 0.8764 |
171 | AJG | 0.8764 |
172 | LZ4 | 0.8763 |
173 | 135 | 0.8763 |
174 | WDW | 0.8762 |
175 | BMZ | 0.8759 |
176 | BBP | 0.8756 |
177 | SZA | 0.8754 |
178 | 9ME | 0.8754 |
179 | AGP | 0.8753 |
180 | EP1 | 0.8752 |
181 | 6C4 | 0.8752 |
182 | 0K7 | 0.8743 |
183 | D9Z | 0.8739 |
184 | TID | 0.8738 |
185 | 9NB | 0.8736 |
186 | PTR | 0.8733 |
187 | E6Q | 0.8733 |
188 | 1CE | 0.8731 |
189 | PQS | 0.8731 |
190 | BIH | 0.8729 |
191 | NK5 | 0.8726 |
192 | 5R9 | 0.8719 |
193 | LJ5 | 0.8718 |
194 | A18 | 0.8715 |
195 | AP6 | 0.8712 |
196 | 35K | 0.8711 |
197 | 0OO | 0.8709 |
198 | CR4 | 0.8708 |
199 | LR8 | 0.8707 |
200 | RYY | 0.8705 |
201 | 5VU | 0.8704 |
202 | 1AJ | 0.8704 |
203 | 122 | 0.8703 |
204 | 4CN | 0.8703 |
205 | JTK | 0.8703 |
206 | QBP | 0.8701 |
207 | M5A | 0.8699 |
208 | JL7 | 0.8696 |
209 | AT2 | 0.8696 |
210 | A98 | 0.8693 |
211 | DTB | 0.8689 |
212 | PA5 | 0.8689 |
213 | M25 | 0.8689 |
214 | ALY | 0.8688 |
215 | 2L2 | 0.8684 |
216 | 0NJ | 0.8684 |
217 | 52F | 0.8683 |
218 | 4UE | 0.8682 |
219 | AJ1 | 0.8680 |
220 | 5WK | 0.8678 |
221 | A9B | 0.8678 |
222 | C5F | 0.8676 |
223 | 5O6 | 0.8673 |
224 | 6NF | 0.8670 |
225 | JCQ | 0.8670 |
226 | 651 | 0.8669 |
227 | LPA | 0.8667 |
228 | G1L | 0.8665 |
229 | 4YE | 0.8665 |
230 | 1FE | 0.8663 |
231 | A6Z | 0.8660 |
232 | B15 | 0.8660 |
233 | 4Z0 | 0.8660 |
234 | 2L7 | 0.8659 |
235 | H50 | 0.8658 |
236 | 5EZ | 0.8655 |
237 | HRG | 0.8654 |
238 | JAH | 0.8654 |
239 | DKA | 0.8650 |
240 | 3NM | 0.8650 |
241 | STV | 0.8650 |
242 | 5M2 | 0.8640 |
243 | 2P3 | 0.8639 |
244 | WCU | 0.8639 |
245 | PAN | 0.8638 |
246 | JMM | 0.8637 |
247 | PTB | 0.8636 |
248 | 9OD | 0.8631 |
249 | LG6 | 0.8627 |
250 | HNT | 0.8624 |
251 | JA5 | 0.8623 |
252 | HAU | 0.8623 |
253 | 0ON | 0.8621 |
254 | Q8G | 0.8621 |
255 | GOE | 0.8619 |
256 | EYY | 0.8615 |
257 | 8YH | 0.8608 |
258 | 68B | 0.8607 |
259 | MMJ | 0.8606 |
260 | QTD | 0.8605 |
261 | OJD | 0.8602 |
262 | 2JP | 0.8601 |
263 | 4JK | 0.8601 |
264 | C0E | 0.8596 |
265 | 6DH | 0.8595 |
266 | NAL | 0.8595 |
267 | 22M | 0.8593 |
268 | 49G | 0.8591 |
269 | J2P | 0.8586 |
270 | PMM | 0.8580 |
271 | BVS | 0.8578 |
272 | S62 | 0.8571 |
273 | VC3 | 0.8569 |
274 | HCC | 0.8559 |
275 | D2G | 0.8559 |
276 | DA2 | 0.8547 |
This union binding pocket(no: 1) in the query (biounit: 1yvm.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |