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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 20 families. | |||||
1 | 2DG9 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
2 | 1D7J | Kd = 500 uM | BUQ | C4 H8 O2 | CC(=O)CCO |
3 | 1BKF | Ki = 2.1 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
4 | 2FKE | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
5 | 1QPF | ic50 = 27 nM | 858 | C53 H78 N2 O12 | CC[C@@H]1C.... |
6 | 1FKJ | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
7 | 1J4H | - | SUB | C23 H28 N2 O5 S2 | CCOC(=O)C(.... |
8 | 1FKF | Kd = 0.4 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
9 | 2DG3 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
10 | 1FKI | Ki = 100 nM | SB1 | C24 H39 N O6 | CC1(COC(=O.... |
11 | 1FKL | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
12 | 1FKH | Ki = 7 nM | SBX | C28 H41 N O4 | CCC(C)(C)C.... |
13 | 1A7X | Kd = 0.2 nM | FKA | C51 H76 N2 O14 | C[C@@H]1C[.... |
14 | 1D7I | Kd = 250 uM | DSS | C3 H8 O S2 | CSC[S@@](=.... |
15 | 1FKB | Kd = 0.2 nM | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
16 | 1FKG | Ki = 10 nM | SB3 | C28 H35 N O4 | CCC(C)(C)C.... |
17 | 1J4I | - | TST | C18 H26 N2 O5 S2 | Cc1ccc(cc1.... |
18 | 1BL4 | ic50 = 1.8 nM | AP1 | C38 H47 N O11 | CC[C@@H](c.... |
19 | 1FKD | - | 818 | C43 H69 N O13 | CC[C@@H]1C.... |
20 | 2DG4 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
21 | 1J4R | Ki = 0.019 uM | 001 | C35 H42 F2 N2 O6 | COc1cc(cc(.... |
22 | 1C9H | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
23 | 5HKG | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
24 | 5HWC | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
25 | 5HUA | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
26 | 1YAT | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 21 families. | |||||
1 | 1PBK | Ki = 0.9 nM | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
2 | 5D75 | Ki = 200 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
3 | 4JFJ | Ki = 2.1 uM | 1KU | C25 H29 N3 O6 S2 | COc1ccc(cc.... |
4 | 4DRO | ic50 = 3.9 uM | 0MD | C35 H45 N O10 | CC[C@H]1CC.... |
5 | 6TXX | - | 37K | C46 H60 N2 O10 | COc1ccc(cc.... |
6 | 6TX7 | Kd = 2.7 nM | V1L | C5 H9 N O | C1CCNC(=O).... |
7 | 6SAF | Ki = 0.23 uM | L2Q | C40 H54 N2 O8 | COc1ccc(cc.... |
8 | 4DRP | ic50 = 3.9 uM | 0MD | C35 H45 N O10 | CC[C@H]1CC.... |
9 | 6TX4 | Kd = 1.3 nM | HRZ | C5 H5 N O | C1=CC(=O)N.... |
10 | 4TX0 | Ki = 132 nM | 384 | C20 H28 Cl2 N2 O6 S | COCCN1C[C@.... |
11 | 6TX5 | Kd = 2.9 nM | 4MZ | C4 H6 N2 | Cc1c[nH]cn.... |
12 | 4DRQ | ic50 = 22.6 uM | 0OS | C31 H33 Cl2 N O9 S | COc1ccc(cc.... |
13 | 4W9O | - | 3JQ | C26 H32 Cl2 N2 O8 S | COc1ccc(cc.... |
14 | 4TW6 | Ki = 61000 nM | 37L | C39 H47 N O11 | COc1ccc(cc.... |
15 | 4JFI | Ki = 18.1 uM | 1KT | C28 H32 N2 O8 | COc1cc2c(c.... |
16 | 5OBK | - | 9QN | C21 H23 Cl2 N3 O4 S | c1ccnc(c1).... |
17 | 4JFL | Kd = 10.5 uM | 1KY | C24 H27 N3 O7 S2 | COc1ccc(cc.... |
18 | 4W9Q | - | 3JP | C26 H32 Cl2 N2 O6 S | CC[C@H]1CN.... |
19 | 5DIT | Ki = 0.7 uM | 5B8 | C39 H56 N2 O8 | C[C@H]([C@.... |
20 | 5BXJ | Kd = 0.000227 M | NPO | C6 H5 N O3 | c1cc(ccc1[.... |
21 | 5DIU | Ki = 0.043 uM | 5BG | C42 H54 N2 O10 | COc1ccc(cc.... |
22 | 3O5R | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
23 | 4W9P | - | 3JR | C26 H32 Cl2 N2 O8 S | COc1ccc(cc.... |
24 | 4JFM | Kd = 3.3 uM | 1KZ | C23 H26 N2 O8 S2 | COc1ccc(cc.... |
25 | 6TX9 | - | HYN | C3 H4 N2 O2 | C1C(=O)NC(.... |
26 | 4DRM | ic50 = 5.8 uM | 0MC | C35 H45 N O10 | CC[C@@H]1C.... |
27 | 4DRK | ic50 = 8.36 uM | I63 | C32 H41 N O9 | CCC(C)(C)C.... |
28 | 6TX6 | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
29 | 5DIV | Ki = 0.14 uM | 5BH | C29 H43 N3 O6 | COc1cc(cc(.... |
30 | 4DRN | ic50 = 5.8 uM | 0MC | C35 H45 N O10 | CC[C@@H]1C.... |
31 | 4TW7 | Ki = 26 nM | 37K | C46 H60 N2 O10 | COc1ccc(cc.... |
32 | 2DG9 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
33 | 1D7J | Kd = 500 uM | BUQ | C4 H8 O2 | CC(=O)CCO |
34 | 1BKF | Ki = 2.1 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
35 | 2FKE | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
36 | 1QPF | ic50 = 27 nM | 858 | C53 H78 N2 O12 | CC[C@@H]1C.... |
37 | 1FKJ | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
38 | 1J4H | - | SUB | C23 H28 N2 O5 S2 | CCOC(=O)C(.... |
39 | 1FKF | Kd = 0.4 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
40 | 2DG3 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
41 | 1FKI | Ki = 100 nM | SB1 | C24 H39 N O6 | CC1(COC(=O.... |
42 | 1FKL | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
43 | 1FKH | Ki = 7 nM | SBX | C28 H41 N O4 | CCC(C)(C)C.... |
44 | 1A7X | Kd = 0.2 nM | FKA | C51 H76 N2 O14 | C[C@@H]1C[.... |
45 | 1D7I | Kd = 250 uM | DSS | C3 H8 O S2 | CSC[S@@](=.... |
46 | 1FKB | Kd = 0.2 nM | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
47 | 1FKG | Ki = 10 nM | SB3 | C28 H35 N O4 | CCC(C)(C)C.... |
48 | 1J4I | - | TST | C18 H26 N2 O5 S2 | Cc1ccc(cc1.... |
49 | 1BL4 | ic50 = 1.8 nM | AP1 | C38 H47 N O11 | CC[C@@H](c.... |
50 | 1FKD | - | 818 | C43 H69 N O13 | CC[C@@H]1C.... |
51 | 2DG4 | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
52 | 1J4R | Ki = 0.019 uM | 001 | C35 H42 F2 N2 O6 | COc1cc(cc(.... |
53 | 1C9H | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
54 | 5HKG | - | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
55 | 4J4O | - | D44 | C16 H16 N4 O S | CCc1ccccc1.... |
56 | 3IHZ | ic50 = 160 nM | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
57 | 2VN1 | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
58 | 4QT2 | ic50 = 0.48 uM | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
59 | 4QT3 | ic50 = 0.48 uM | RAP | C51 H79 N O13 | C[C@@H]1CC.... |
60 | 5HWC | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
61 | 5HUA | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
62 | 1YAT | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
63 | 6J2M | - | FK5 | C44 H69 N O12 | C[C@@H]1C[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DSS | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BUB | 0.9892 |
2 | SLP | 0.9804 |
3 | BUA | 0.9803 |
4 | BMD | 0.9786 |
5 | BAL | 0.9763 |
6 | EGD | 0.9755 |
7 | 3BB | 0.9740 |
8 | BU4 | 0.9726 |
9 | ITU | 0.9719 |
10 | MTG | 0.9688 |
11 | MSF | 0.9590 |
12 | SAR | 0.9588 |
13 | COM | 0.9505 |
14 | BXO | 0.9502 |
15 | ISU | 0.9493 |
16 | MTD | 0.9471 |
17 | SSN | 0.9435 |
18 | 1SP | 0.9433 |
19 | LEA | 0.9401 |
20 | SGL | 0.9383 |
21 | ABU | 0.9379 |
22 | IPU | 0.9375 |
23 | 9SB | 0.9366 |
24 | PUT | 0.9338 |
25 | POA | 0.9332 |
26 | 2HE | 0.9319 |
27 | AOA | 0.9316 |
28 | VX | 0.9314 |
29 | TAU | 0.9311 |
30 | P7I | 0.9307 |
31 | ETM | 0.9303 |
32 | 3CL | 0.9285 |
33 | IVA | 0.9285 |
34 | 8X3 | 0.9278 |
35 | A8C | 0.9271 |
36 | CHT | 0.9230 |
37 | CP2 | 0.9223 |
38 | 9A7 | 0.9212 |
39 | 13D | 0.9210 |
40 | XAP | 0.9210 |
41 | DMG | 0.9207 |
42 | MLI | 0.9202 |
43 | BBU | 0.9200 |
44 | PE9 | 0.9197 |
45 | SIN | 0.9190 |
46 | P2D | 0.9185 |
47 | AAE | 0.9185 |
48 | 5BR | 0.9178 |
49 | ETX | 0.9166 |
50 | FW5 | 0.9159 |
51 | 4HA | 0.9156 |
52 | AML | 0.9155 |
53 | 1BP | 0.9148 |
54 | CRD | 0.9128 |
55 | NBN | 0.9127 |
56 | FJO | 0.9124 |
57 | 3SS | 0.9118 |
58 | TCV | 0.9116 |
59 | EFS | 0.9116 |
60 | 0CL | 0.9114 |
61 | MLA | 0.9112 |
62 | 3HL | 0.9105 |
63 | A20 | 0.9084 |
64 | PXO | 0.9063 |
65 | 3HR | 0.9046 |
66 | R3W | 0.9041 |
67 | MLM | 0.9035 |
68 | 7VD | 0.9035 |
69 | C5J | 0.9024 |
70 | TB6 | 0.9014 |
71 | CYS | 0.9005 |
72 | D2P | 0.8997 |
73 | BXA | 0.8983 |
74 | C2N | 0.8977 |
75 | GLY | 0.8968 |
76 | XPO | 0.8964 |
77 | F50 | 0.8954 |
78 | IHG | 0.8950 |
79 | MMQ | 0.8946 |
80 | PPI | 0.8943 |
81 | HUI | 0.8942 |
82 | ORN | 0.8940 |
83 | F3V | 0.8938 |
84 | HV2 | 0.8934 |
85 | FAH | 0.8933 |
86 | OPE | 0.8929 |
87 | PCT | 0.8902 |
88 | SER | 0.8892 |
89 | MGX | 0.8883 |
90 | 3PY | 0.8872 |
91 | 2A1 | 0.8866 |
92 | GOA | 0.8866 |
93 | TB0 | 0.8860 |
94 | BVC | 0.8858 |
95 | S0H | 0.8857 |
96 | DCL | 0.8856 |
97 | DBB | 0.8854 |
98 | 2KT | 0.8845 |
99 | 1KA | 0.8844 |
100 | ATO | 0.8841 |
101 | CP | 0.8838 |
102 | DCY | 0.8838 |
103 | 39J | 0.8838 |
104 | PAE | 0.8832 |
105 | NIE | 0.8827 |
106 | GOL | 0.8826 |
107 | 3GR | 0.8820 |
108 | HVQ | 0.8820 |
109 | AKR | 0.8819 |
110 | 9A4 | 0.8819 |
111 | OXL | 0.8819 |
112 | BTL | 0.8814 |
113 | HSM | 0.8786 |
114 | TSZ | 0.8786 |
115 | MPD | 0.8783 |
116 | ABA | 0.8777 |
117 | NMU | 0.8777 |
118 | E60 | 0.8776 |
119 | HVB | 0.8773 |
120 | PRI | 0.8771 |
121 | HX2 | 0.8766 |
122 | DTU | 0.8763 |
123 | HSE | 0.8759 |
124 | HAE | 0.8752 |
125 | DSN | 0.8740 |
126 | MRY | 0.8740 |
127 | MZW | 0.8739 |
128 | GLV | 0.8739 |
129 | MEU | 0.8739 |
130 | J3K | 0.8737 |
131 | 03W | 0.8723 |
132 | DGY | 0.8723 |
133 | DXX | 0.8714 |
134 | NVI | 0.8712 |
135 | DTT | 0.8703 |
136 | HCS | 0.8699 |
137 | 4MV | 0.8687 |
138 | FUM | 0.8687 |
139 | KG7 | 0.8687 |
140 | SAT | 0.8684 |
141 | LER | 0.8665 |
142 | GXV | 0.8665 |
143 | HIU | 0.8663 |
144 | BRP | 0.8662 |
145 | MZ0 | 0.8654 |
146 | OXD | 0.8644 |
147 | 2RA | 0.8630 |
148 | SYN | 0.8624 |
149 | 23W | 0.8607 |
150 | THR | 0.8601 |
151 | DQY | 0.8565 |
This union binding pocket(no: 1) in the query (biounit: 1fkb.bio1) has 68 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |