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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 4 families. | |||||
1 | 4C6H | - | HE2 | C6 H14 O | CCCCCCO |
2 | 1K6E | - | 1BP | C3 H7 Br O | C[C@H](CBr.... |
3 | 2BFN | - | D2P | C3 H6 Cl2 O | C([C@@H](C.... |
4 | 1G42 | Ki = 0.97 mM | CP2 | C3 H6 Cl2 | C[C@@H](CC.... |
5 | 1G5F | Ki = 2.31 mM | DCE | C2 H4 Cl2 | C(CCl)Cl |
6 | 1K63 | - | BRP | C3 H5 Br O | C=C(CO)Br |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 4F5Z | - | BEZ | C7 H6 O2 | c1ccc(cc1).... |
2 | 4C6H | - | HE2 | C6 H14 O | CCCCCCO |
3 | 2PSJ | Ki ~ 20 nM | CEI | C25 H21 N3 O3 | c1ccc(cc1).... |
4 | 1K6E | - | 1BP | C3 H7 Br O | C[C@H](CBr.... |
5 | 2BFN | - | D2P | C3 H6 Cl2 O | C([C@@H](C.... |
6 | 1G42 | Ki = 0.97 mM | CP2 | C3 H6 Cl2 | C[C@@H](CC.... |
7 | 1G5F | Ki = 2.31 mM | DCE | C2 H4 Cl2 | C(CCl)Cl |
8 | 1K63 | - | BRP | C3 H5 Br O | C=C(CO)Br |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | HE2 | 1 | 1 |
2 | HE4 | 0.833333 | 0.952381 |
3 | PL3 | 0.789474 | 0.952381 |
4 | F09 | 0.789474 | 0.952381 |
5 | DE1 | 0.789474 | 0.952381 |
6 | OC9 | 0.789474 | 0.952381 |
7 | 1DO | 0.789474 | 0.952381 |
8 | O8N | 0.789474 | 0.952381 |
9 | PE9 | 0.705882 | 0.95 |
10 | 1BO | 0.588235 | 0.8 |
11 | 9JE | 0.529412 | 0.652174 |
12 | HEZ | 0.529412 | 0.625 |
13 | ODI | 0.5 | 0.625 |
14 | B8M | 0.4375 | 0.869565 |
15 | POL | 0.411765 | 0.65 |
16 | BU1 | 0.411765 | 0.608696 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HP6 | 1.0000 |
2 | O8Y | 0.9866 |
3 | PUT | 0.9795 |
4 | OCT | 0.9779 |
5 | YIV | 0.9752 |
6 | 266 | 0.9732 |
7 | ABU | 0.9638 |
8 | BXO | 0.9598 |
9 | 4HA | 0.9597 |
10 | 1KA | 0.9587 |
11 | AML | 0.9582 |
12 | 16D | 0.9533 |
13 | PG0 | 0.9524 |
14 | LEA | 0.9522 |
15 | 1SP | 0.9522 |
16 | BUB | 0.9470 |
17 | SSN | 0.9452 |
18 | BHL BHL | 0.9419 |
19 | ETX | 0.9419 |
20 | HTX | 0.9404 |
21 | ORN | 0.9402 |
22 | 6NA | 0.9394 |
23 | FUM | 0.9367 |
24 | HSM | 0.9362 |
25 | BHL | 0.9358 |
26 | 5BR | 0.9355 |
27 | FW5 | 0.9342 |
28 | SIN | 0.9339 |
29 | 7CL | 0.9292 |
30 | DAV | 0.9284 |
31 | 3SS | 0.9262 |
32 | A8C | 0.9260 |
33 | AG2 | 0.9254 |
34 | VKC | 0.9250 |
35 | SHO | 0.9247 |
36 | FAN | 0.9245 |
37 | PG3 | 0.9233 |
38 | 4SD | 0.9222 |
39 | XAP | 0.9218 |
40 | SGL | 0.9216 |
41 | 9X7 | 0.9215 |
42 | GUA | 0.9183 |
43 | 0VT | 0.9179 |
44 | MHN | 0.9174 |
45 | KQY | 0.9153 |
46 | MAE | 0.9144 |
47 | 49F | 0.9138 |
48 | CXF | 0.9136 |
49 | OKG | 0.9130 |
50 | 4MV | 0.9128 |
51 | HPN | 0.9127 |
52 | OAA | 0.9126 |
53 | N6C | 0.9124 |
54 | DTL | 0.9120 |
55 | ASP | 0.9119 |
56 | HDA | 0.9119 |
57 | HX2 | 0.9117 |
58 | SHF | 0.9110 |
59 | NBN | 0.9110 |
60 | GLU | 0.9108 |
61 | ACA | 0.9101 |
62 | XRG | 0.9097 |
63 | 1SH | 0.9092 |
64 | NSD | 0.9092 |
65 | BAL | 0.9087 |
66 | AE3 | 0.9084 |
67 | GLY GLY | 0.9078 |
68 | SHV | 0.9076 |
69 | 5XA | 0.9071 |
70 | H95 | 0.9069 |
71 | LMR | 0.9067 |
72 | IXW | 0.9065 |
73 | OHG | 0.9062 |
74 | MLI | 0.9060 |
75 | DQY | 0.9057 |
76 | NMG | 0.9053 |
77 | SAR | 0.9048 |
78 | BU4 | 0.9040 |
79 | 3BB | 0.9038 |
80 | OEG | 0.9031 |
81 | MLA | 0.9029 |
82 | 9A7 | 0.9025 |
83 | 3CL | 0.9025 |
84 | MLT | 0.9015 |
85 | GLN | 0.9014 |
86 | OPE | 0.9008 |
87 | URP | 0.9007 |
88 | AAE | 0.8997 |
89 | MET | 0.8995 |
90 | UGC | 0.8994 |
91 | IPU | 0.8993 |
92 | PGA | 0.8978 |
93 | AKG | 0.8975 |
94 | OK7 | 0.8971 |
95 | NLE | 0.8971 |
96 | DGL | 0.8968 |
97 | 0CL | 0.8958 |
98 | BHH | 0.8957 |
99 | 1DU | 0.8947 |
100 | 3OL | 0.8944 |
101 | C21 | 0.8938 |
102 | P2D | 0.8934 |
103 | BBU | 0.8921 |
104 | IHG | 0.8920 |
105 | DAS | 0.8915 |
106 | OGA | 0.8914 |
107 | MZW | 0.8909 |
108 | CFI | 0.8909 |
109 | 98J | 0.8907 |
110 | PEL | 0.8905 |
111 | SLP | 0.8895 |
112 | GLY ALA | 0.8894 |
113 | PEA | 0.8885 |
114 | DAB | 0.8885 |
115 | COM | 0.8878 |
116 | NIZ | 0.8875 |
117 | MSF | 0.8871 |
118 | DGN | 0.8865 |
119 | A20 | 0.8862 |
120 | OYA | 0.8855 |
121 | 2HG | 0.8837 |
122 | 54D | 0.8834 |
123 | JZ7 | 0.8833 |
124 | ZGL | 0.8824 |
125 | 9X6 | 0.8804 |
126 | FBJ | 0.8794 |
127 | 2RH | 0.8787 |
128 | S2G | 0.8783 |
129 | TEO | 0.8779 |
130 | BNF | 0.8776 |
131 | LYS | 0.8774 |
132 | 650 | 0.8760 |
133 | G3P | 0.8758 |
134 | 13D | 0.8753 |
135 | HL5 | 0.8741 |
136 | X1S | 0.8738 |
137 | NTU | 0.8733 |
138 | 3OM | 0.8726 |
139 | M6W | 0.8714 |
140 | 3HG | 0.8690 |
141 | KMH | 0.8689 |
142 | JZ5 | 0.8687 |
143 | DE5 | 0.8683 |
144 | PHU | 0.8678 |
145 | 2IT | 0.8675 |
146 | MPJ | 0.8670 |
147 | CEE | 0.8665 |
148 | 9J3 | 0.8663 |
149 | 271 | 0.8649 |
150 | K34 | 0.8646 |
151 | DYA | 0.8634 |
152 | XUL | 0.8632 |
153 | URO | 0.8627 |
154 | HSO | 0.8627 |
155 | MUC | 0.8619 |
156 | XYL | 0.8616 |
157 | NF3 | 0.8612 |
158 | 7BC | 0.8595 |
159 | NM3 | 0.8592 |
160 | MEV | 0.8591 |
161 | R9M | 0.8570 |
162 | SSB | 0.8549 |
163 | CCE | 0.8529 |
This union binding pocket(no: 1) in the query (biounit: 4c6h.bio1) has 14 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |