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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 5 families. | |||||
1 | 1ZW5 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
2 | 1YV5 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
3 | 6N7Y | ic50 = 7.7 uM | KFA | C21 H20 N3 O3 P S | Cc1ccc(cc1.... |
4 | 4QXS | ic50 = 1.1 uM | WC1 | C21 H27 N O6 P2 | C[C@H](c1c.... |
5 | 4P0V | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
6 | 2F92 | - | AHD | C4 H9 N O7 P2 | C(CC(O)(P(.... |
7 | 5JUZ | ic50 = 3 uM | YL4 | C22 H20 N3 O4 P S | Cc1ccc(cc1.... |
8 | 4RXA | ic50 = 1.8 uM | 3F2 | C32 H28 N6 O2 | c1cc(cc(c1.... |
9 | 3N49 | ic50 = 7 uM | 3N4 | C14 H10 O2 S | c1ccc2c(c1.... |
10 | 5JV2 | ic50 ~ 100 uM | 6O3 | C14 H13 N2 O3 P S | Cc1ccc(cc1.... |
11 | 3N5J | ic50 = 6 uM | GO1 | C11 H7 Cl2 N O4 | c1c(cc(c2c.... |
12 | 2F9K | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
13 | 3N45 | - | PO4 | O4 P | [O-]P(=O)(.... |
14 | 4LPH | Kd = 9.2 uM | YL3 | C14 H14 N3 O3 P S | Cc1ccc(cc1.... |
15 | 5JV1 | ic50 = 0.86 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
16 | 4LFV | - | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
17 | 4LPG | Kd = 55.6 uM | 1MV | C14 H15 N3 O6 P2 S | Cc1ccc(cc1.... |
18 | 2F94 | - | BFQ | C9 H23 N O7 P2 | CCCCC[N@](.... |
19 | 3N6K | Kd = 180 nM | BFH | C15 H11 N O4 | c1ccc2c(c1.... |
20 | 6OAH | ic50 = 1.5 uM | M2V | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
21 | 5JV0 | ic50 = 1.1 uM | YL5 | C21 H19 F N3 O3 P S | Cc1ccc(cc1.... |
22 | 4H5E | Kd = 0.86 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
23 | 3N5H | ic50 = 2 uM | GO0 | C11 H7 Cl2 N O4 | c1cc(c2c(c.... |
24 | 6OAG | ic50 = 3.7 uM | M2Y | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
25 | 4H5D | Kd = 0.58 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
26 | 2F8C | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
27 | 4P0W | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
28 | 3N46 | - | PO4 | O4 P | [O-]P(=O)(.... |
29 | 4P0X | - | 1WO | C20 H26 O3 | CC(C)C1=CC.... |
30 | 6N83 | ic50 = 0.54 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
31 | 4H5C | - | PO4 | O4 P | [O-]P(=O)(.... |
32 | 5DGN | ic50 = 1.2 uM | 59Y | C20 H13 N O2 | c1ccc2c(c1.... |
33 | 4DEM | ic50 = 28 nM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
34 | 6N82 | ic50 = 1.1 uM | YF7 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
35 | 3N1V | ic50 > 500 uM | 3N1 | C11 H9 Cl O2 S | Cc1c2cc(cc.... |
36 | 2OPM | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
37 | 5JA0 | Kd = 5.3 uM | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
38 | 1YQ7 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
39 | 1UBY | - | DMA | C5 H12 O7 P2 | CC(=CCO[P@.... |
40 | 1UBX | - | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
41 | 1UBW | - | GPP | C10 H20 O7 P2 | CC(=CCC/C(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 1ZW5 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
2 | 1YV5 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
3 | 4RXA | ic50 = 1.8 uM | 3F2 | C32 H28 N6 O2 | c1cc(cc(c1.... |
4 | 3N49 | ic50 = 7 uM | 3N4 | C14 H10 O2 S | c1ccc2c(c1.... |
5 | 5JV2 | ic50 ~ 100 uM | 6O3 | C14 H13 N2 O3 P S | Cc1ccc(cc1.... |
6 | 3N5J | ic50 = 6 uM | GO1 | C11 H7 Cl2 N O4 | c1c(cc(c2c.... |
7 | 2F9K | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
8 | 3N45 | - | PO4 | O4 P | [O-]P(=O)(.... |
9 | 4LPH | Kd = 9.2 uM | YL3 | C14 H14 N3 O3 P S | Cc1ccc(cc1.... |
10 | 5JV1 | ic50 = 0.86 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
11 | 4LFV | - | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
12 | 4LPG | Kd = 55.6 uM | 1MV | C14 H15 N3 O6 P2 S | Cc1ccc(cc1.... |
13 | 2F94 | - | BFQ | C9 H23 N O7 P2 | CCCCC[N@](.... |
14 | 3N6K | Kd = 180 nM | BFH | C15 H11 N O4 | c1ccc2c(c1.... |
15 | 6OAH | ic50 = 1.5 uM | M2V | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
16 | 5JV0 | ic50 = 1.1 uM | YL5 | C21 H19 F N3 O3 P S | Cc1ccc(cc1.... |
17 | 4H5E | Kd = 0.86 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
18 | 3N5H | ic50 = 2 uM | GO0 | C11 H7 Cl2 N O4 | c1cc(c2c(c.... |
19 | 6OAG | ic50 = 3.7 uM | M2Y | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
20 | 4H5D | Kd = 0.58 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
21 | 2F8C | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
22 | 4P0W | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
23 | 3N46 | - | PO4 | O4 P | [O-]P(=O)(.... |
24 | 4P0X | - | 1WO | C20 H26 O3 | CC(C)C1=CC.... |
25 | 6N83 | ic50 = 0.54 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
26 | 4H5C | - | PO4 | O4 P | [O-]P(=O)(.... |
27 | 5DGN | ic50 = 1.2 uM | 59Y | C20 H13 N O2 | c1ccc2c(c1.... |
28 | 4DEM | ic50 = 28 nM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
29 | 6N82 | ic50 = 1.1 uM | YF7 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
30 | 3N1V | ic50 > 500 uM | 3N1 | C11 H9 Cl O2 S | Cc1c2cc(cc.... |
31 | 2OPM | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
32 | 5JA0 | Kd = 5.3 uM | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
33 | 1YQ7 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
34 | 6B07 | - | C6M | C10 H18 N O6 P2 | CCC[N]1=C(.... |
35 | 6B04 | - | C6J | C8 H14 N O6 P2 | C[N]1=C(C=.... |
36 | 2Q58 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
37 | 3LDW | Ki = 10.7 nM | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
38 | 3PH7 | - | GRG | C20 H36 O7 P2 | CC(=CCC/C(.... |
39 | 5HN7 | ic50 = 120 uM | 04M | C26 H35 N O7 S | CCCCCCCCOc.... |
40 | 5HN9 | ic50 = 50 uM | 04W | C24 H31 N O6 | CCCCCCCCCC.... |
41 | 6WW1 | - | 476 | C11 H20 N O6 P2 | CCCCc1ccc[.... |
42 | 4K10 | Kd = 119.5 nM | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
43 | 1UBY | - | DMA | C5 H12 O7 P2 | CC(=CCO[P@.... |
44 | 1UBX | - | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
45 | 1UBW | - | GPP | C10 H20 O7 P2 | CC(=CCC/C(.... |
46 | 4RXE | ic50 = 230 nM | 3YQ | C7 H12 N2 O6 P2 | Cc1cccnc1N.... |
47 | 2EWG | - | M0N | C9 H12 N2 O7 P2 | c1ccn2c(c1.... |
48 | 5AFX | ic50 = 1.2 uM | PVZ | C14 H29 N2 O7 P2 | CCCCCCCCCn.... |
49 | 3DYH | - | 721 | C11 H20 N O7 P2 | CCCCOc1ccc.... |
50 | 2I19 | - | 1BY | C7 H12 N2 O6 P2 | c1ccnc(c1).... |
51 | 3EGT | Ki = 1.26 nM | 722 | C14 H26 N O7 P2 | CCCCCCCOc1.... |
52 | 3EFQ | - | 714 | C15 H28 N O7 P2 | CCCCCCCCOc.... |
53 | 4RXD | ic50 = 300 nM | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
54 | 4RXC | ic50 ~ 33 uM | HRX | C8 H13 N O7 P2 | c1cc(cnc1).... |
55 | 3DYG | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
56 | 2P1C | Ki = 21 nM | GG3 | C14 H25 N O7 P2 | C[N@](CCCC.... |
57 | 4DXJ | ic50 = 38 nM | 0M9 | C5 H15 N O6 P2 | CCCNCC(P(=.... |
58 | 3ICN | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
59 | 3ICK | - | M0N | C9 H12 N2 O7 P2 | c1ccn2c(c1.... |
60 | 4DWB | ic50 = 1840 nM | 0M7 | C7 H19 N O6 P2 | CCCCCNCC(P.... |
61 | 4DWG | ic50 = 58 nM | 0M8 | C9 H23 N O6 P2 | CCCCCCCNCC.... |
62 | 3ICM | - | P2H | C13 H16 N O7 P2 | c1ccc(cc1).... |
63 | 3ICZ | - | PB6 | C11 H18 N O6 P2 | CC/C=C/c1c.... |
64 | 1YHL | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
65 | 3IBA | - | SO4 | O4 S | [O-]S(=O)(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DMA | 1 | 1 |
2 | H6P | 0.684211 | 0.815789 |
3 | 10E | 0.666667 | 0.72093 |
4 | 10D | 0.625 | 0.815789 |
5 | 10G | 0.625 | 0.794872 |
6 | GPP | 0.613636 | 0.868421 |
7 | 4LR | 0.588235 | 0.909091 |
8 | FPP | 0.5625 | 0.846154 |
9 | GRG | 0.5625 | 0.846154 |
10 | ZTP | 0.5625 | 0.825 |
11 | VTP | 0.5625 | 0.825 |
12 | OTP | 0.5625 | 0.825 |
13 | FFF | 0.5 | 0.785714 |
14 | 0CN | 0.463415 | 0.771429 |
15 | FDF | 0.454545 | 0.761905 |
16 | P23 | 0.447368 | 0.710526 |
17 | P22 | 0.444444 | 0.794118 |
18 | 0CJ | 0.431818 | 0.682927 |
19 | LA6 | 0.431373 | 0.804878 |
20 | 0FV | 0.431373 | 0.804878 |
21 | IPE | 0.428571 | 0.794872 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | IPR | 0.9903 |
2 | DED | 0.9793 |
3 | DST | 0.9657 |
4 | IS3 | 0.9594 |
5 | 0CH | 0.9512 |
6 | 43W | 0.9397 |
7 | 0O3 | 0.9348 |
8 | 0K2 | 0.9338 |
9 | 2E5 | 0.9309 |
10 | 2JA | 0.9289 |
11 | 0CM | 0.9286 |
12 | EIP | 0.9251 |
13 | 2E6 | 0.9248 |
14 | P3S | 0.9241 |
15 | G88 | 0.9229 |
16 | 0CG | 0.9223 |
17 | ISY | 0.9217 |
18 | 2E4 | 0.9194 |
19 | P25 | 0.9177 |
20 | PMV | 0.9174 |
21 | 0JX | 0.9158 |
22 | 58X | 0.9141 |
23 | DLT | 0.9129 |
24 | ZZU | 0.9127 |
25 | 6FR | 0.9092 |
26 | RGP | 0.9092 |
27 | HPO | 0.9088 |
28 | BGT | 0.9063 |
29 | BHI | 0.9061 |
30 | VFG | 0.9001 |
31 | AZM | 0.8999 |
32 | 27L | 0.8983 |
33 | DG2 | 0.8963 |
34 | NLG | 0.8956 |
35 | 2E7 | 0.8949 |
36 | M8O | 0.8948 |
37 | 5RP | 0.8936 |
38 | PUW | 0.8925 |
39 | NLQ | 0.8925 |
40 | MGB | 0.8924 |
41 | 2OR | 0.8910 |
42 | GGG | 0.8906 |
43 | G01 | 0.8905 |
44 | 6C4 | 0.8895 |
45 | 3CX | 0.8888 |
46 | 5LD | 0.8883 |
47 | EGV | 0.8875 |
48 | ARG | 0.8861 |
49 | DAR | 0.8861 |
50 | AX3 | 0.8860 |
51 | ASF | 0.8857 |
52 | M3L | 0.8848 |
53 | HSA | 0.8836 |
54 | VFM | 0.8828 |
55 | NFZ | 0.8825 |
56 | 6FG | 0.8822 |
57 | 6C5 | 0.8820 |
58 | 6C8 | 0.8817 |
59 | TX4 | 0.8811 |
60 | DI9 | 0.8807 |
61 | G6Q | 0.8803 |
62 | S6P | 0.8803 |
63 | 5DS | 0.8800 |
64 | STX | 0.8798 |
65 | 64Z | 0.8792 |
66 | AHL | 0.8792 |
67 | 5TO | 0.8791 |
68 | PA5 | 0.8787 |
69 | CH5 | 0.8784 |
70 | VFJ | 0.8772 |
71 | U7E | 0.8761 |
72 | PAN | 0.8761 |
73 | GRQ | 0.8758 |
74 | C26 | 0.8756 |
75 | HS7 | 0.8753 |
76 | LEL | 0.8742 |
77 | GVA | 0.8738 |
78 | 5DL | 0.8738 |
79 | ALA GLU | 0.8732 |
80 | NBB | 0.8731 |
81 | P93 | 0.8723 |
82 | 6C9 | 0.8723 |
83 | 0F3 | 0.8719 |
84 | HJ7 | 0.8712 |
85 | EXY | 0.8710 |
86 | 23N | 0.8706 |
87 | DNN | 0.8704 |
88 | 49P | 0.8701 |
89 | 37E | 0.8701 |
90 | RES | 0.8700 |
91 | DX5 | 0.8698 |
92 | ING | 0.8696 |
93 | HCA | 0.8696 |
94 | 0M9 | 0.8686 |
95 | VM1 | 0.8685 |
96 | IVL | 0.8685 |
97 | 3EB | 0.8678 |
98 | AGP | 0.8672 |
99 | SSM | 0.8671 |
100 | DHC | 0.8671 |
101 | 5SP | 0.8669 |
102 | UN1 | 0.8669 |
103 | PML | 0.8665 |
104 | N8C | 0.8658 |
105 | 9J6 | 0.8658 |
106 | MZM | 0.8652 |
107 | SB7 | 0.8650 |
108 | KNA | 0.8646 |
109 | HRG | 0.8645 |
110 | AES | 0.8642 |
111 | 5F5 | 0.8636 |
112 | 9BF | 0.8633 |
113 | DI6 | 0.8630 |
114 | OKP | 0.8625 |
115 | KAP | 0.8624 |
116 | NPI | 0.8621 |
117 | JF5 | 0.8618 |
118 | IOP | 0.8615 |
119 | PAU | 0.8613 |
120 | R52 | 0.8606 |
121 | TBJ | 0.8605 |
122 | A5P | 0.8604 |
123 | LX1 | 0.8601 |
124 | F6R | 0.8599 |
125 | 0LO | 0.8594 |
126 | 14W | 0.8592 |
127 | MLY | 0.8585 |
128 | RIS | 0.8585 |
129 | PTB | 0.8582 |
130 | VGS | 0.8581 |
131 | ZOL | 0.8580 |
132 | TB8 | 0.8578 |
133 | M28 | 0.8564 |
134 | I2E | 0.8554 |
135 | R5P | 0.8545 |
136 | 7UC | 0.8535 |
137 | 4NP | 0.8522 |
138 | XEN | 0.8521 |
This union binding pocket(no: 1) in the query (biounit: 1uby.bio2) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4UMJ | BFQ | 34.1216 |
2 | 4UMJ | BFQ | 34.1216 |
This union binding pocket(no: 2) in the query (biounit: 1uby.bio2) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 1uby.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4UMJ | BFQ | 34.1216 |
2 | 4UMJ | BFQ | 34.1216 |
This union binding pocket(no: 4) in the query (biounit: 1uby.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |