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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 8 families. | |||||
1 | 3SKK | - | 4U7 | C7 H15 B F2 N O5 | [B-](CCCC[.... |
2 | 3GN0 | Ki = 3.9 mM | DMO | C6 H12 F2 N2 O2 | C(CC(C(F)F.... |
3 | 1WVA | Kd = 270 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
4 | 3KV2 | Kd = 47.51 nM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
5 | 2PHO | Kd > 0.1 mM | TSZ | C H5 N3 S | C(=S)(N)NN |
6 | 6V7D | ic50 = 22 nM | QR4 | C11 H24 B N2 O5 | [B-](CCC[C.... |
7 | 4IE1 | - | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
8 | 3MFW | Ki = 300 uM | B3U | C6 H10 N4 O2 | c1c([nH]c(.... |
9 | 3LP4 | Kd = 13100 nM | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
10 | 3GMZ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
11 | 4GSZ | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
12 | 3SJT | - | 5AB | C7 H17 B N O5 | [B-](CCCC[.... |
13 | 2PLL | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
14 | 3MFV | Ki = 3000 uM | Z70 | C7 H12 N4 O2 | c1c([nH]c(.... |
15 | 4GSV | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
16 | 3DJ8 | - | EXY | C8 H15 N O3 | C1[C@H](O1.... |
17 | 1WVB | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
18 | 4HWW | ic50 = 223 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
19 | 3E6V | Kd = 147 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
20 | 3THH | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
21 | 6V7E | ic50 = 2 nM | QRA | C12 H24 B N2 O5 | [B-](CCC[C.... |
22 | 3LP7 | Kd = 3600 nM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
23 | 2AEB | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
24 | 3THJ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
25 | 6V7F | ic50 = 14 nM | QRJ | C12 H26 B N2 O5 | [B-](CCC[C.... |
26 | 3F80 | Kd = 60 uM | 6HN | C6 H12 N2 O4 | C(CC[N+](=.... |
27 | 3E6K | Kd = 7000 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
28 | 4HXQ | ic50 = 60 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
29 | 4GWD | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
30 | 6V7C | ic50 = 29 nM | QR1 | C11 H24 B N2 O5 | [B-](CCC[C.... |
31 | 4I06 | ic50 = 67 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
32 | 4IXV | ic50 = 240 nM | XA1 | C18 H29 B Cl N2 O5 | [B-](CCCC[.... |
33 | 4IE3 | ic50 = 980 nM | 1EE | C13 H28 B N2 O6 | [B-](CCCC[.... |
34 | 4IE2 | ic50 = 4500 nM | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
35 | 4HZE | ic50 = 509 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
36 | 6Q37 | ic50 = 440 nM | HE8 | C8 H18 B N2 O5 | [B-](CCC[C.... |
37 | 6Q39 | ic50 = 16 nM | HDQ | C14 H29 B N3 O5 | [B-](CCC[C.... |
38 | 4IXU | ic50 = 23 nM | 38I | C20 H30 B Cl2 N2 O5 | [B-](CCCC[.... |
39 | 1T5G | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
40 | 1D3V | Kd = 0.11 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
41 | 1HQG | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
42 | 1T4T | ic50 < 400 uM | DIR | C4 H10 N4 O3 | C([C@@H](C.... |
43 | 1T5F | Ki = 60 uM | DHH | C7 H15 N O4 | C(CCC(O)O).... |
44 | 1P8R | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
45 | 1HQ5 | Kd = 2.22 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
46 | 3E9B | Ki = 4500 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 4Q3S | Kd = 0.26 uM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
2 | 4Q42 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
3 | 4Q40 | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
4 | 4Q3U | Kd = 0.36 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
5 | 4Q41 | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
6 | 4Q3Q | Kd = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
7 | 4Q3T | Kd = 0.33 uM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
8 | 3SKK | - | 4U7 | C7 H15 B F2 N O5 | [B-](CCCC[.... |
9 | 3GN0 | Ki = 3.9 mM | DMO | C6 H12 F2 N2 O2 | C(CC(C(F)F.... |
10 | 1WVA | Kd = 270 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
11 | 3KV2 | Kd = 47.51 nM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
12 | 2PHO | Kd > 0.1 mM | TSZ | C H5 N3 S | C(=S)(N)NN |
13 | 6V7D | ic50 = 22 nM | QR4 | C11 H24 B N2 O5 | [B-](CCC[C.... |
14 | 4IE1 | - | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
15 | 3MFW | Ki = 300 uM | B3U | C6 H10 N4 O2 | c1c([nH]c(.... |
16 | 3LP4 | Kd = 13100 nM | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
17 | 3GMZ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
18 | 4GSZ | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
19 | 3SJT | - | 5AB | C7 H17 B N O5 | [B-](CCCC[.... |
20 | 2PLL | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
21 | 3MFV | Ki = 3000 uM | Z70 | C7 H12 N4 O2 | c1c([nH]c(.... |
22 | 4GSV | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
23 | 3DJ8 | - | EXY | C8 H15 N O3 | C1[C@H](O1.... |
24 | 1WVB | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
25 | 4HWW | ic50 = 223 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
26 | 3E6V | Kd = 147 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
27 | 3THH | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
28 | 6V7E | ic50 = 2 nM | QRA | C12 H24 B N2 O5 | [B-](CCC[C.... |
29 | 3LP7 | Kd = 3600 nM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
30 | 2AEB | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
31 | 3THJ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
32 | 6V7F | ic50 = 14 nM | QRJ | C12 H26 B N2 O5 | [B-](CCC[C.... |
33 | 3F80 | Kd = 60 uM | 6HN | C6 H12 N2 O4 | C(CC[N+](=.... |
34 | 3E6K | Kd = 7000 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
35 | 4HXQ | ic50 = 60 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
36 | 4GWD | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
37 | 6V7C | ic50 = 29 nM | QR1 | C11 H24 B N2 O5 | [B-](CCC[C.... |
38 | 4I06 | ic50 = 67 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
39 | 4IXV | ic50 = 240 nM | XA1 | C18 H29 B Cl N2 O5 | [B-](CCCC[.... |
40 | 4IE3 | ic50 = 980 nM | 1EE | C13 H28 B N2 O6 | [B-](CCCC[.... |
41 | 4IE2 | ic50 = 4500 nM | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
42 | 4HZE | ic50 = 509 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
43 | 6Q37 | ic50 = 440 nM | HE8 | C8 H18 B N2 O5 | [B-](CCC[C.... |
44 | 6Q39 | ic50 = 16 nM | HDQ | C14 H29 B N3 O5 | [B-](CCC[C.... |
45 | 4IXU | ic50 = 23 nM | 38I | C20 H30 B Cl2 N2 O5 | [B-](CCCC[.... |
46 | 4IU4 | Ki ~ 10 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
47 | 4IU1 | Ki ~ 50 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
48 | 4IU5 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
49 | 4IU0 | Ki = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
50 | 1T5G | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
51 | 1D3V | Kd = 0.11 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
52 | 1HQG | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
53 | 1T4T | ic50 < 400 uM | DIR | C4 H10 N4 O3 | C([C@@H](C.... |
54 | 1T5F | Ki = 60 uM | DHH | C7 H15 N O4 | C(CCC(O)O).... |
55 | 1P8R | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
56 | 1HQ5 | Kd = 2.22 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
57 | 3E9B | Ki = 4500 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
58 | 5ZEE | - | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
59 | 5ZEF | - | NVA | C5 H11 N O2 | CCC[C@@H](.... |
60 | 5CEV | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
61 | 3CEV | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | HAR | 1 | 1 |
2 | NMM | 0.707317 | 0.744186 |
3 | NRG | 0.666667 | 0.722222 |
4 | NNH | 0.65 | 0.928571 |
5 | 1KJ | 0.644444 | 0.906977 |
6 | RPI | 0.630435 | 0.711538 |
7 | ILO | 0.619048 | 0.659091 |
8 | CIR | 0.6 | 0.681818 |
9 | 2KJ | 0.591837 | 0.886364 |
10 | D20 | 0.591837 | 0.673469 |
11 | AS1 | 0.591837 | 0.717391 |
12 | 4JK | 0.590909 | 0.704545 |
13 | VUR | 0.590909 | 0.681818 |
14 | DAR | 0.585366 | 0.780488 |
15 | ARG | 0.585366 | 0.780488 |
16 | WT2 | 0.577778 | 0.714286 |
17 | DA2 | 0.565217 | 0.64 |
18 | 3KJ | 0.553191 | 0.829787 |
19 | ONH | 0.55 | 0.804878 |
20 | JM2 | 0.541667 | 0.625 |
21 | LN6 | 0.52 | 0.617021 |
22 | HRG | 0.511111 | 0.780488 |
23 | JM7 | 0.509804 | 0.625 |
24 | JM4 | 0.509434 | 0.6 |
25 | 3AR | 0.5 | 0.711111 |
26 | VIO | 0.489796 | 0.617021 |
27 | 2MR | 0.489796 | 0.727273 |
28 | JM8 | 0.481481 | 0.612245 |
29 | JM6 | 0.481481 | 0.6 |
30 | JM5 | 0.472727 | 0.612245 |
31 | AHL | 0.468085 | 0.787234 |
32 | 5KJ | 0.431373 | 0.78 |
33 | BHH | 0.428571 | 0.772727 |
34 | ORN | 0.414634 | 0.625 |
35 | 6HN | 0.413043 | 0.607843 |
36 | AAR | 0.4 | 0.622222 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GGB | 0.9697 |
2 | ABH | 0.9597 |
3 | MLY | 0.9572 |
4 | NPI | 0.9442 |
5 | KPV | 0.9398 |
6 | EXY | 0.9387 |
7 | FB6 | 0.9352 |
8 | DNN | 0.9350 |
9 | IAR | 0.9342 |
10 | DHH | 0.9340 |
11 | MLZ | 0.9310 |
12 | 26P | 0.9307 |
13 | EGV | 0.9293 |
14 | Z70 | 0.9280 |
15 | M3L | 0.9279 |
16 | 4KJ | 0.9264 |
17 | SB7 | 0.9253 |
18 | LPA | 0.9248 |
19 | JGY | 0.9242 |
20 | J9Y | 0.9233 |
21 | 5AB | 0.9230 |
22 | S2C | 0.9223 |
23 | NOT | 0.9223 |
24 | 5PV | 0.9222 |
25 | TEG | 0.9205 |
26 | SB9 | 0.9188 |
27 | API | 0.9179 |
28 | 6FG | 0.9174 |
29 | E8U | 0.9163 |
30 | ENW | 0.9160 |
31 | 2OR | 0.9158 |
32 | PML | 0.9144 |
33 | 2NP | 0.9142 |
34 | GVA | 0.9127 |
35 | I58 | 0.9127 |
36 | 2J3 | 0.9122 |
37 | 4ZD | 0.9121 |
38 | HJD | 0.9118 |
39 | KAP | 0.9110 |
40 | ALY | 0.9110 |
41 | XI7 | 0.9109 |
42 | ENV | 0.9107 |
43 | 11X | 0.9088 |
44 | MKN | 0.9087 |
45 | ZZU | 0.9085 |
46 | NFZ | 0.9084 |
47 | SZ7 | 0.9084 |
48 | OCA | 0.9084 |
49 | 6C5 | 0.9072 |
50 | KNA | 0.9072 |
51 | DKA | 0.9072 |
52 | RGP | 0.9066 |
53 | 19N | 0.9062 |
54 | 8AC | 0.9057 |
55 | 7XA | 0.9054 |
56 | S0B | 0.9050 |
57 | 3GZ | 0.9038 |
58 | BZM | 0.9037 |
59 | IJ6 | 0.9036 |
60 | G3M | 0.9033 |
61 | JX7 | 0.9025 |
62 | M5P | 0.9022 |
63 | P93 | 0.9021 |
64 | 4Z0 | 0.9015 |
65 | 9J6 | 0.9008 |
66 | JF5 | 0.9006 |
67 | OJD | 0.9004 |
68 | KLS | 0.8995 |
69 | 5TO | 0.8994 |
70 | 9YT | 0.8982 |
71 | XOG | 0.8979 |
72 | FZ3 | 0.8977 |
73 | 6C9 | 0.8976 |
74 | 1PS | 0.8974 |
75 | 6C4 | 0.8974 |
76 | 58X | 0.8974 |
77 | OOG | 0.8973 |
78 | 4DI | 0.8971 |
79 | LL2 | 0.8969 |
80 | N8C | 0.8959 |
81 | UN1 | 0.8949 |
82 | D53 | 0.8947 |
83 | DTB | 0.8938 |
84 | IJ1 | 0.8937 |
85 | S0F | 0.8932 |
86 | 3CX | 0.8930 |
87 | 0V7 | 0.8930 |
88 | PRO GLY | 0.8930 |
89 | SPD | 0.8923 |
90 | A51 | 0.8921 |
91 | 0QA | 0.8920 |
92 | 0XR | 0.8916 |
93 | TPM | 0.8912 |
94 | D4G | 0.8909 |
95 | AOY | 0.8908 |
96 | GHQ | 0.8905 |
97 | GRQ | 0.8903 |
98 | GGG | 0.8900 |
99 | LVD | 0.8898 |
100 | HLP | 0.8897 |
101 | MVH | 0.8891 |
102 | 3S9 | 0.8890 |
103 | A8K | 0.8889 |
104 | TBJ | 0.8888 |
105 | AHN | 0.8885 |
106 | 3IP | 0.8885 |
107 | PHQ ALA | 0.8877 |
108 | 8YH | 0.8872 |
109 | 011 | 0.8868 |
110 | DA3 | 0.8868 |
111 | OKP | 0.8865 |
112 | PQV | 0.8858 |
113 | YOF | 0.8854 |
114 | 4TB | 0.8848 |
115 | PZX | 0.8844 |
116 | 4YZ | 0.8840 |
117 | 9OD | 0.8837 |
118 | 1HS | 0.8837 |
119 | 1HR | 0.8822 |
120 | S7D | 0.8818 |
121 | 3YP | 0.8817 |
122 | DI9 | 0.8816 |
123 | 7MW | 0.8814 |
124 | 2FM | 0.8811 |
125 | MGB | 0.8806 |
126 | DHM | 0.8802 |
127 | AZM | 0.8802 |
128 | ODI | 0.8801 |
129 | A7Q | 0.8795 |
130 | FHV | 0.8795 |
131 | 64Z | 0.8791 |
132 | YIP | 0.8787 |
133 | D10 | 0.8781 |
134 | IYR | 0.8781 |
135 | MF3 | 0.8778 |
136 | 8CV | 0.8773 |
137 | 27K | 0.8771 |
138 | JFM | 0.8770 |
139 | 0OP | 0.8770 |
140 | M5B | 0.8769 |
141 | DX5 | 0.8769 |
142 | CT0 | 0.8764 |
143 | 6MW | 0.8760 |
144 | 3GC | 0.8760 |
145 | PA5 | 0.8760 |
146 | SLZ | 0.8759 |
147 | YE6 | 0.8754 |
148 | GLY GLY GLY | 0.8754 |
149 | DBE | 0.8753 |
150 | N2Y | 0.8749 |
151 | F98 | 0.8749 |
152 | 4FP | 0.8747 |
153 | OJM | 0.8743 |
154 | BSU | 0.8743 |
155 | DZA | 0.8741 |
156 | PUE | 0.8740 |
157 | 0L1 | 0.8739 |
158 | AX5 | 0.8738 |
159 | ZE7 | 0.8734 |
160 | KPC | 0.8734 |
161 | HPK | 0.8732 |
162 | TZP | 0.8732 |
163 | IPE | 0.8728 |
164 | RP3 | 0.8725 |
165 | STV | 0.8721 |
166 | N9M | 0.8719 |
167 | RE4 | 0.8719 |
168 | E79 | 0.8711 |
169 | 3H2 | 0.8711 |
170 | SS9 | 0.8698 |
171 | PBN | 0.8697 |
172 | DIA | 0.8697 |
173 | 5UF | 0.8697 |
174 | GAE | 0.8696 |
175 | HPX | 0.8692 |
176 | 4Z1 | 0.8690 |
177 | 4TP | 0.8689 |
178 | VFG | 0.8688 |
179 | S0A | 0.8687 |
180 | A9B | 0.8687 |
181 | 0K7 | 0.8685 |
182 | 5DS | 0.8685 |
183 | HL6 | 0.8685 |
184 | FXY | 0.8684 |
185 | 9VQ | 0.8682 |
186 | HPL | 0.8681 |
187 | A98 | 0.8680 |
188 | 6L6 | 0.8676 |
189 | PMV | 0.8675 |
190 | E4P | 0.8673 |
191 | HPO | 0.8673 |
192 | 37E | 0.8671 |
193 | STL | 0.8665 |
194 | DXP | 0.8660 |
195 | L06 | 0.8659 |
196 | R10 | 0.8657 |
197 | HPZ | 0.8651 |
198 | HX8 | 0.8651 |
199 | BZQ | 0.8650 |
200 | A5P | 0.8647 |
201 | IPR | 0.8647 |
202 | YIH | 0.8646 |
203 | LYS | 0.8643 |
204 | KYN | 0.8634 |
205 | D2G | 0.8629 |
206 | N9J | 0.8624 |
207 | CXP | 0.8616 |
208 | PUW | 0.8611 |
209 | 7N8 | 0.8609 |
210 | TZM | 0.8597 |
211 | TYR | 0.8596 |
212 | TMG | 0.8595 |
213 | MD6 | 0.8590 |
214 | BL0 | 0.8580 |
215 | 94X | 0.8579 |
216 | NK5 | 0.8576 |
217 | 5O5 | 0.8575 |
218 | SNR | 0.8574 |
219 | CCW | 0.8567 |
220 | M2E | 0.8566 |
221 | 0OY | 0.8563 |
222 | 11C | 0.8562 |
223 | 7VY | 0.8559 |
224 | 0OL | 0.8556 |
225 | 9JH | 0.8555 |
226 | F02 | 0.8546 |
227 | 2JJ | 0.8544 |
228 | JVD | 0.8543 |
229 | 6J5 | 0.8539 |
230 | 5SP | 0.8533 |
231 | G6Q | 0.8529 |
232 | OC9 | 0.8523 |
This union binding pocket(no: 1) in the query (biounit: 6v7e.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6v7e.bio2) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 6v7e.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 6v7e.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1WOG | 16D | 39.3443 |
2 | 1WOG | 16D | 39.3443 |