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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 266 families. | |||||
1 | 5J1U | - | P93 | C10 H14 N2 O2 | c1cocc1CNC.... |
2 | 5MYT | - | ZQC | C16 H13 N3 O S2 | CSc1ccc(cc.... |
3 | 3SFI | ic50 = 0.4 uM | 3SF | C15 H17 F3 N4 O2 S | c1csc(n1)c.... |
4 | 3Q0W | - | LL5 | C16 H22 N4 O2 S | CC(C)[C@@H.... |
5 | 6HO0 | - | GFK | C19 H19 F3 N4 O3 S | COc1ccc2c(.... |
6 | 4M3E | ic50 = 0.56 uM | 2B3 | C17 H20 F3 N3 O3 S2 | CCCS(=O)(=.... |
7 | 1U9N | - | CNS | C24 H48 O2 | CCCCCCCCCC.... |
8 | 5MYS | ic50 = 50 uM | YP6 | C16 H12 F N3 O2 S | c1ccnc(c1).... |
9 | 6HOF | - | GJ8 | C20 H18 F3 N3 O3 S2 | c1ccc(cc1).... |
10 | 5F08 | Kd = 3 uM | 5TG | C25 H39 N3 O3 | CC(C)(C)OC.... |
11 | 5MYL | ic50 = 9.9 uM | Q2N | C16 H12 F N3 O S | c1ccnc(c1).... |
12 | 6HOA | - | GGN | C21 H20 F3 N3 O S | CCCc1cc(cc.... |
13 | 3O8G | ic50 = 7.4 uM | O8G | C13 H14 N6 O2 S | c1cc(sc1)c.... |
14 | 5F0C | - | 5TE | C19 H28 N2 O | c1cc(cc(c1.... |
15 | 6HO8 | - | GG8 | C9 H10 F3 N O2 S | c1ccc(cc1).... |
16 | 5IOY | Kd = 6 uM | 6C5 | C11 H20 N2 O | C1CCC(C1)C.... |
17 | 5F1J | Kd = 12 uM | 5TO | C12 H21 N O | C1CCC(C1)C.... |
18 | 5F27 | - | 5TT | C13 H20 N2 | CNCc1ccc(c.... |
19 | 5MYR | ic50 = 22 uM | UDY | C15 H9 F N4 S2 | c1ccnc(c1).... |
20 | 6HO5 | - | GH8 | C30 H32 N2 O3 | CC(C)N1CCC.... |
21 | 5MYM | ic50 = 3.9 uM | HYV | C24 H29 N5 O S | c1ccc(cc1).... |
22 | 5NJ0 | - | 8YW | C16 H14 N2 O6 | c1cc(ccc1[.... |
23 | 5NIZ | - | 8YT | C17 H24 N2 O3 | C[C@@H]1C[.... |
24 | 5J3L | Kd = 16 uM | 6FR | C11 H21 N O2 S | C1CCC(C1)C.... |
25 | 6HO2 | - | GHN | C16 H17 F3 N2 O4 S2 | CCOC(=O)Cc.... |
26 | 4M3G | ic50 = 0.55 uM | 2G1 | C13 H13 F3 N2 O2 S2 | Cc1nc(cs1).... |
27 | 6R1P | - | JPH | C17 H17 N5 O3 | CC1=CC(=O).... |
28 | 6HOC | - | GJE | C10 H9 F3 N4 O | c1cc(ccc1C.... |
29 | 3O8H | ic50 = 580 nM | O8H | C22 H22 I N7 O4 S2 | c1cc(sc1)c.... |
30 | 5MXK | ic50 = 150 uM | ZHA | C12 H13 N O2 | CC(=O)Nc1c.... |
31 | 5IOZ | Kd = 11 uM | 6C4 | C12 H21 N O | C1CCC(C1)C.... |
32 | 6HOB | - | GJ5 | C17 H19 F3 N2 O S | CC(C)Cc1nc.... |
33 | 6HNX | - | GFZ | C29 H30 N2 O3 | CC(C)N1CCC.... |
34 | 6HO7 | - | GHQ | C10 H10 F3 N O | c1ccc(cc1).... |
35 | 5EZH | Kd = 24 uM | 841 | C16 H24 N4 O | c1ccnc(c1).... |
36 | 5MWO | ic50 = 0.19 mM | J6W | C10 H10 O S | Cc1ccc2c(c.... |
37 | 5EYR | Kd = 5 uM | 5T0 | C20 H31 N3 O | CNCc1ccc(c.... |
38 | 6HO4 | - | GFQ | C19 H23 F3 N2 O S | CC(C)CCCc1.... |
39 | 3G1O | ic50 = 38 uM | RF1 | C16 H21 N3 O3 S | CC(C)(C)OC.... |
40 | 5NIO | - | 8YH | C11 H22 N2 O | CCCCNC(=O).... |
41 | 6HO1 | - | GFW | C18 H24 N2 O4 S2 | CCOC(=O)Cc.... |
42 | 5F0H | ic50 = 33 uM | 5TC | C27 H34 N4 O | c1cc(ccc1C.... |
43 | 4M3D | ic50 = 3.9 uM | 2H2 | C19 H17 F3 N2 O3 S | c1ccc(cc1).... |
44 | 5J1R | Kd = 22 uM | 6FG | C11 H15 N O2 | c1cocc1CCC.... |
45 | 6HOE | - | GH2 | C17 H17 F3 N2 O3 S | CCOC(=O)Cc.... |
46 | 3SDG | ic50 = 2.8 uM | 3SE | C14 H15 F3 N4 O2 S | c1csc(n1)c.... |
47 | 6HOD | - | GHK | C15 H14 N2 O4 S2 | c1ccc(cc1).... |
48 | 6HNZ | - | GH5 | C17 H18 F3 N3 O2 | c1ccc(cc1).... |
49 | 6HO9 | - | GHB | C16 H19 F3 N4 O | CC(C)Cc1cn.... |
50 | 4DW6 | - | 0MN | C22 H18 N2 O3 S | COc1cccc(c.... |
51 | 3G1L | - | RF2 | C14 H10 F N3 | c1ccc(cc1).... |
52 | 5IP6 | - | 6C9 | C10 H18 N2 O2 | C1CCN(C1)C.... |
53 | 5MXV | ic50 = 12 uM | K3T | C12 H8 Cl F N2 O S2 | c1cc2c(cc1.... |
54 | 5IPA | Kd = 20 uM | 6C8 | C11 H13 N O2 | c1cocc1/C=.... |
55 | 5NIM | - | 8YE | C14 H16 N4 O3 | CCCc1cc(no.... |
56 | 6HO6 | - | GGK | C13 H15 F3 N2 O4 S2 | CS(=O)(=O).... |
57 | 5F0F | Kd = 1 uM | 5TD | C19 H25 N3 O | c1cc(ccc1C.... |
58 | 5MYW | - | WCU | C13 H12 N2 O2 | c1ccc(c(c1.... |
59 | 5MYN | ic50 = 30 uM | ZUF | C13 H9 Cl N4 S | c1ccnc(c1).... |
60 | 6HO3 | - | GJ2 | C18 H17 F3 N2 O4 S2 | c1ccc(cc1).... |
61 | 4M3F | ic50 = 4.9 uM | 2D1 | C15 H20 N2 O2 S2 | Cc1nc(cs1).... |
62 | 5EZG | Kd = 12 uM | 5T4 | C15 H23 N5 O | c1cnc(nc1).... |
63 | 4M3B | ic50 = 0.4 uM | 2B2 | C14 H13 F3 N2 O S | Cc1nc(cs1).... |
64 | 3G1M | ic50 = 0.522 uM | RF3 | C17 H17 N3 O2 S2 | c1cc(sc1)C.... |
65 | 3TP0 | - | FO5 | C14 H14 N4 O2 S | c1cc(sc1)c.... |
66 | 6R1S | - | JPK | C21 H24 N4 O3 | Cc1cccc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 220 families. | |||||
1 | 5J1U | - | P93 | C10 H14 N2 O2 | c1cocc1CNC.... |
2 | 5MYT | - | ZQC | C16 H13 N3 O S2 | CSc1ccc(cc.... |
3 | 3SFI | ic50 = 0.4 uM | 3SF | C15 H17 F3 N4 O2 S | c1csc(n1)c.... |
4 | 3Q0W | - | LL5 | C16 H22 N4 O2 S | CC(C)[C@@H.... |
5 | 6HO0 | - | GFK | C19 H19 F3 N4 O3 S | COc1ccc2c(.... |
6 | 4M3E | ic50 = 0.56 uM | 2B3 | C17 H20 F3 N3 O3 S2 | CCCS(=O)(=.... |
7 | 1U9N | - | CNS | C24 H48 O2 | CCCCCCCCCC.... |
8 | 5MYS | ic50 = 50 uM | YP6 | C16 H12 F N3 O2 S | c1ccnc(c1).... |
9 | 6HOF | - | GJ8 | C20 H18 F3 N3 O3 S2 | c1ccc(cc1).... |
10 | 5F08 | Kd = 3 uM | 5TG | C25 H39 N3 O3 | CC(C)(C)OC.... |
11 | 5MYL | ic50 = 9.9 uM | Q2N | C16 H12 F N3 O S | c1ccnc(c1).... |
12 | 6HOA | - | GGN | C21 H20 F3 N3 O S | CCCc1cc(cc.... |
13 | 3O8G | ic50 = 7.4 uM | O8G | C13 H14 N6 O2 S | c1cc(sc1)c.... |
14 | 5F0C | - | 5TE | C19 H28 N2 O | c1cc(cc(c1.... |
15 | 6HO8 | - | GG8 | C9 H10 F3 N O2 S | c1ccc(cc1).... |
16 | 5IOY | Kd = 6 uM | 6C5 | C11 H20 N2 O | C1CCC(C1)C.... |
17 | 5F1J | Kd = 12 uM | 5TO | C12 H21 N O | C1CCC(C1)C.... |
18 | 5F27 | - | 5TT | C13 H20 N2 | CNCc1ccc(c.... |
19 | 5MYR | ic50 = 22 uM | UDY | C15 H9 F N4 S2 | c1ccnc(c1).... |
20 | 6HO5 | - | GH8 | C30 H32 N2 O3 | CC(C)N1CCC.... |
21 | 5MYM | ic50 = 3.9 uM | HYV | C24 H29 N5 O S | c1ccc(cc1).... |
22 | 5NJ0 | - | 8YW | C16 H14 N2 O6 | c1cc(ccc1[.... |
23 | 5NIZ | - | 8YT | C17 H24 N2 O3 | C[C@@H]1C[.... |
24 | 5J3L | Kd = 16 uM | 6FR | C11 H21 N O2 S | C1CCC(C1)C.... |
25 | 6HO2 | - | GHN | C16 H17 F3 N2 O4 S2 | CCOC(=O)Cc.... |
26 | 4M3G | ic50 = 0.55 uM | 2G1 | C13 H13 F3 N2 O2 S2 | Cc1nc(cs1).... |
27 | 6R1P | - | JPH | C17 H17 N5 O3 | CC1=CC(=O).... |
28 | 6HOC | - | GJE | C10 H9 F3 N4 O | c1cc(ccc1C.... |
29 | 3O8H | ic50 = 580 nM | O8H | C22 H22 I N7 O4 S2 | c1cc(sc1)c.... |
30 | 5MXK | ic50 = 150 uM | ZHA | C12 H13 N O2 | CC(=O)Nc1c.... |
31 | 5IOZ | Kd = 11 uM | 6C4 | C12 H21 N O | C1CCC(C1)C.... |
32 | 6HOB | - | GJ5 | C17 H19 F3 N2 O S | CC(C)Cc1nc.... |
33 | 6HNX | - | GFZ | C29 H30 N2 O3 | CC(C)N1CCC.... |
34 | 6HO7 | - | GHQ | C10 H10 F3 N O | c1ccc(cc1).... |
35 | 5EZH | Kd = 24 uM | 841 | C16 H24 N4 O | c1ccnc(c1).... |
36 | 5MWO | ic50 = 0.19 mM | J6W | C10 H10 O S | Cc1ccc2c(c.... |
37 | 5EYR | Kd = 5 uM | 5T0 | C20 H31 N3 O | CNCc1ccc(c.... |
38 | 6HO4 | - | GFQ | C19 H23 F3 N2 O S | CC(C)CCCc1.... |
39 | 3G1O | ic50 = 38 uM | RF1 | C16 H21 N3 O3 S | CC(C)(C)OC.... |
40 | 5NIO | - | 8YH | C11 H22 N2 O | CCCCNC(=O).... |
41 | 6HO1 | - | GFW | C18 H24 N2 O4 S2 | CCOC(=O)Cc.... |
42 | 5F0H | ic50 = 33 uM | 5TC | C27 H34 N4 O | c1cc(ccc1C.... |
43 | 4M3D | ic50 = 3.9 uM | 2H2 | C19 H17 F3 N2 O3 S | c1ccc(cc1).... |
44 | 5J1R | Kd = 22 uM | 6FG | C11 H15 N O2 | c1cocc1CCC.... |
45 | 6HOE | - | GH2 | C17 H17 F3 N2 O3 S | CCOC(=O)Cc.... |
46 | 3SDG | ic50 = 2.8 uM | 3SE | C14 H15 F3 N4 O2 S | c1csc(n1)c.... |
47 | 6HOD | - | GHK | C15 H14 N2 O4 S2 | c1ccc(cc1).... |
48 | 6HNZ | - | GH5 | C17 H18 F3 N3 O2 | c1ccc(cc1).... |
49 | 6HO9 | - | GHB | C16 H19 F3 N4 O | CC(C)Cc1cn.... |
50 | 4DW6 | - | 0MN | C22 H18 N2 O3 S | COc1cccc(c.... |
51 | 3G1L | - | RF2 | C14 H10 F N3 | c1ccc(cc1).... |
52 | 5IP6 | - | 6C9 | C10 H18 N2 O2 | C1CCN(C1)C.... |
53 | 5MXV | ic50 = 12 uM | K3T | C12 H8 Cl F N2 O S2 | c1cc2c(cc1.... |
54 | 5IPA | Kd = 20 uM | 6C8 | C11 H13 N O2 | c1cocc1/C=.... |
55 | 5NIM | - | 8YE | C14 H16 N4 O3 | CCCc1cc(no.... |
56 | 6HO6 | - | GGK | C13 H15 F3 N2 O4 S2 | CS(=O)(=O).... |
57 | 5F0F | Kd = 1 uM | 5TD | C19 H25 N3 O | c1cc(ccc1C.... |
58 | 5MYW | - | WCU | C13 H12 N2 O2 | c1ccc(c(c1.... |
59 | 5MYN | ic50 = 30 uM | ZUF | C13 H9 Cl N4 S | c1ccnc(c1).... |
60 | 6HO3 | - | GJ2 | C18 H17 F3 N2 O4 S2 | c1ccc(cc1).... |
61 | 4M3F | ic50 = 4.9 uM | 2D1 | C15 H20 N2 O2 S2 | Cc1nc(cs1).... |
62 | 5EZG | Kd = 12 uM | 5T4 | C15 H23 N5 O | c1cnc(nc1).... |
63 | 4M3B | ic50 = 0.4 uM | 2B2 | C14 H13 F3 N2 O S | Cc1nc(cs1).... |
64 | 3G1M | ic50 = 0.522 uM | RF3 | C17 H17 N3 O2 S2 | c1cc(sc1)C.... |
65 | 3TP0 | - | FO5 | C14 H14 N4 O2 S | c1cc(sc1)c.... |
66 | 6R1S | - | JPK | C21 H24 N4 O3 | Cc1cccc(c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 6FR | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 5TO | 0.9481 |
2 | 0OM | 0.9419 |
3 | 6C5 | 0.9417 |
4 | 6C8 | 0.9398 |
5 | JF5 | 0.9378 |
6 | 6C9 | 0.9343 |
7 | 6FG | 0.9318 |
8 | 6C4 | 0.9315 |
9 | BZM | 0.9266 |
10 | M5B | 0.9222 |
11 | S8P | 0.9179 |
12 | 4Z0 | 0.9157 |
13 | P93 | 0.9117 |
14 | JGY | 0.9111 |
15 | GB2 | 0.9102 |
16 | GG8 | 0.9096 |
17 | DMA | 0.9092 |
18 | OJD | 0.9088 |
19 | 3CX | 0.9072 |
20 | H6P | 0.9059 |
21 | IPE | 0.9052 |
22 | PMV | 0.9048 |
23 | NBB | 0.9041 |
24 | PHQ DAL | 0.9039 |
25 | GHQ | 0.9011 |
26 | KLS | 0.9008 |
27 | M3C | 0.9005 |
28 | IPR | 0.8989 |
29 | 2L1 | 0.8978 |
30 | MKN | 0.8978 |
31 | KPV | 0.8977 |
32 | YTZ | 0.8969 |
33 | LHY | 0.8963 |
34 | HLP | 0.8960 |
35 | 0QA | 0.8955 |
36 | DI9 | 0.8940 |
37 | GB1 | 0.8938 |
38 | DED | 0.8932 |
39 | 0QR | 0.8928 |
40 | TBJ | 0.8926 |
41 | EIP | 0.8917 |
42 | ING | 0.8917 |
43 | 8CC | 0.8904 |
44 | 5SP | 0.8896 |
45 | M2C | 0.8895 |
46 | 58X | 0.8884 |
47 | PRO LEU | 0.8874 |
48 | PZX | 0.8874 |
49 | D25 | 0.8848 |
50 | 1PS | 0.8848 |
51 | DST | 0.8846 |
52 | ARG | 0.8844 |
53 | HPK | 0.8842 |
54 | REG | 0.8833 |
55 | ZZU | 0.8830 |
56 | TPM | 0.8829 |
57 | F63 | 0.8819 |
58 | D1G | 0.8817 |
59 | NK5 | 0.8816 |
60 | ISY | 0.8816 |
61 | GGG | 0.8815 |
62 | CBE | 0.8812 |
63 | 3IP | 0.8808 |
64 | D2G | 0.8800 |
65 | LR2 | 0.8794 |
66 | DLT | 0.8786 |
67 | DHJ | 0.8783 |
68 | 5PV | 0.8778 |
69 | S0B | 0.8772 |
70 | AHL | 0.8764 |
71 | 3VQ | 0.8763 |
72 | HSA | 0.8762 |
73 | 536 | 0.8761 |
74 | 11X | 0.8758 |
75 | 94X | 0.8758 |
76 | 8CV | 0.8753 |
77 | BSU | 0.8751 |
78 | LVP | 0.8740 |
79 | SVG | 0.8737 |
80 | 1CM | 0.8735 |
81 | FZ3 | 0.8732 |
82 | BSA | 0.8726 |
83 | N9M | 0.8726 |
84 | 2JA | 0.8719 |
85 | BHI | 0.8718 |
86 | A6W | 0.8716 |
87 | CU0 | 0.8705 |
88 | G3M | 0.8705 |
89 | D4G | 0.8703 |
90 | D8X | 0.8695 |
91 | PA5 | 0.8695 |
92 | SB7 | 0.8695 |
93 | GGB | 0.8693 |
94 | JX7 | 0.8693 |
95 | D53 | 0.8692 |
96 | DP4 | 0.8691 |
97 | UN3 | 0.8690 |
98 | 0B3 | 0.8690 |
99 | PUE | 0.8686 |
100 | 2L2 | 0.8685 |
101 | 2D2 | 0.8685 |
102 | HPX | 0.8682 |
103 | 3NF | 0.8681 |
104 | IS3 | 0.8678 |
105 | RK4 | 0.8678 |
106 | 27K | 0.8677 |
107 | VJJ | 0.8673 |
108 | 9J6 | 0.8661 |
109 | 5RP | 0.8661 |
110 | J9Y | 0.8651 |
111 | LPA | 0.8644 |
112 | EGV | 0.8642 |
113 | ALA PHE | 0.8641 |
114 | TX4 | 0.8640 |
115 | Q86 | 0.8629 |
116 | GLY TYR | 0.8627 |
117 | M4N | 0.8624 |
118 | 2J3 | 0.8623 |
119 | JQ5 | 0.8623 |
120 | 3KJ | 0.8621 |
121 | BZS | 0.8619 |
122 | MJW | 0.8613 |
123 | 9JT | 0.8598 |
124 | FSA | 0.8592 |
125 | PAU | 0.8587 |
126 | 7VY | 0.8586 |
127 | HL6 | 0.8585 |
128 | G88 | 0.8584 |
129 | PML | 0.8575 |
130 | SX2 | 0.8573 |
131 | IAR | 0.8573 |
132 | DY8 | 0.8564 |
133 | MLY | 0.8535 |
134 | AGP | 0.8530 |
135 | A5P | 0.8529 |
136 | 3VR | 0.8529 |
137 | EXY | 0.8528 |
138 | LXP | 0.8528 |
139 | NMM | 0.8527 |
140 | GNR | 0.8503 |
This union binding pocket(no: 1) in the query (biounit: 4m3b.bio1) has 43 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5LX9 | OLB | 5.40541 |
This union binding pocket(no: 2) in the query (biounit: 4m3b.bio1) has 43 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |