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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 426 families. | |||||
1 | 2X0W | - | X0W | C10 H11 N O2 S | Cc1nc2cc(c.... |
2 | 4AGM | Kd = 105 uM | P86 | C16 H24 I2 N2 O | CCN(CC)C1C.... |
3 | 5AB9 | Kd = 470 uM | 92O | C15 H20 N2 | CCc1cccc2c.... |
4 | 6GGE | - | EYE | C21 H23 N2 S | CCn1c2ccc(.... |
5 | 2X0V | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
6 | 5O1A | Kd = 30 uM | 9H5 | C16 H17 I2 N3 O2 | CN1CCN(CC1.... |
7 | 5G4O | Kd = 37.2 uM | O80 | C17 H17 F3 N2 | CN(C)Cc1cc.... |
8 | 5O1F | Kd = 30 uM | 9GQ | C15 H16 I N O4 | CCCCOc1cc(.... |
9 | 5AOJ | Kd = 21 uM | Y0V | C11 H7 I2 N O3 | c1ccn(c1)c.... |
10 | 6GGF | - | EXQ | C21 H23 N2 S | CCn1c2ccc(.... |
11 | 5O1G | Kd = 116 uM | 9GK | C19 H16 I N O4 | c1ccc(cc1).... |
12 | 5O1I | Kd = 4 uM | 9GH | C16 H16 I N3 O3 S | CCN(CC)c1n.... |
13 | 5AOL | Kd = 4800 uM | UFV | C7 H6 Br F3 N2 | c1c(cc(c(c.... |
14 | 6GGC | - | EXN | C20 H21 N2 O | CCn1c2ccc(.... |
15 | 5AOI | Kd = 940 uM | RZH | C13 H17 Br N2 | CCc1cc(cc2.... |
16 | 5O1D | Kd = 22 uM | 9GW | C14 H14 I N O4 | CCCOc1cc(c.... |
17 | 4AGP | Kd = 20.6 uM | P51 | C25 H31 I N2 O2 | CCN(CC)C1C.... |
18 | 6SI4 | Kd = 5.9 uM | LEK | C19 H19 N3 S | CCn1c2ccc(.... |
19 | 3ZME | - | QC5 | C17 H19 F N4 | CN(C)CCn1c.... |
20 | 5AOK | - | GOH | C11 H10 N6 O | c1ccn(c1)c.... |
21 | 6SI3 | Kd = 4 uM | LEB | C16 H14 Br F3 N2 | CNCc1ccc2c.... |
22 | 5A7B | Kd = 271 uM | KMN | C27 H32 N2 O2 | CCN(CC)C1C.... |
23 | 5ABA | Kd = 1040 uM | UL7 | C17 H24 Br Cl N2 O2 | c1c(cc(c(c.... |
24 | 6GGD | - | EYB | C19 H20 N3 O | CCn1c2ccc(.... |
25 | 2VUK | Kd = 125 uM | P83 | C16 H18 N2 | CCn1c2cccc.... |
26 | 4AGQ | Kd = 9.7 uM | P96 | C25 H32 I N3 O | CCN(CC)C1C.... |
27 | 5O1E | Kd = 33 uM | 9GT | C14 H12 I N O4 | C=CCOc1cc(.... |
28 | 4AGN | Kd = 107 uM | NXG | C19 H27 I N2 O2 | CCN(CC)C1C.... |
29 | 6GGA | - | EY2 | C16 H18 Br N2 | CCn1c2ccc(.... |
30 | 5O1B | Kd = 20 uM | 9H2 | C11 H9 I2 N O2 | c1ccn(c1)c.... |
31 | 5AOM | Kd = 1270 uM | FY8 | C12 H15 Cl N2 O2 | c1cc(c(cc1.... |
32 | 2X0U | - | X0U | C9 H8 N2 O2 S | c1c2c(cc3c.... |
33 | 4AGO | Kd = 15.5 uM | P74 | C24 H36 I N3 O3 | CCN(CC)C1C.... |
34 | 5O1C | Kd = 113 uM | 9GZ | C17 H11 F I N O3 | c1ccn(c1)c.... |
35 | 5G4N | Kd = 101 uM | O83 | C16 H16 F2 N2 | CNCc1ccc2c.... |
36 | 6GGB | - | EXQ | C21 H23 N2 S | CCn1c2ccc(.... |
37 | 5O1H | Kd = 14 uM | 9GN | C14 H14 I N O3 S | CCCSc1cc(c.... |
38 | 4AGL | Kd = 225 uM | P84 | C14 H20 I2 N2 O | CN1CCC(CC1.... |
39 | 6SI0 | Kd = 5.3 uM | LEK | C19 H19 N3 S | CCn1c2ccc(.... |
40 | 5G4M | Kd = 138 uM | O82 | C16 H17 F N2 | CNCc1ccc2c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 322 families. | |||||
1 | 2X0W | - | X0W | C10 H11 N O2 S | Cc1nc2cc(c.... |
2 | 4AGM | Kd = 105 uM | P86 | C16 H24 I2 N2 O | CCN(CC)C1C.... |
3 | 5AB9 | Kd = 470 uM | 92O | C15 H20 N2 | CCc1cccc2c.... |
4 | 6GGE | - | EYE | C21 H23 N2 S | CCn1c2ccc(.... |
5 | 2X0V | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
6 | 5O1A | Kd = 30 uM | 9H5 | C16 H17 I2 N3 O2 | CN1CCN(CC1.... |
7 | 5G4O | Kd = 37.2 uM | O80 | C17 H17 F3 N2 | CN(C)Cc1cc.... |
8 | 5O1F | Kd = 30 uM | 9GQ | C15 H16 I N O4 | CCCCOc1cc(.... |
9 | 5AOJ | Kd = 21 uM | Y0V | C11 H7 I2 N O3 | c1ccn(c1)c.... |
10 | 6GGF | - | EXQ | C21 H23 N2 S | CCn1c2ccc(.... |
11 | 5O1G | Kd = 116 uM | 9GK | C19 H16 I N O4 | c1ccc(cc1).... |
12 | 5O1I | Kd = 4 uM | 9GH | C16 H16 I N3 O3 S | CCN(CC)c1n.... |
13 | 5AOL | Kd = 4800 uM | UFV | C7 H6 Br F3 N2 | c1c(cc(c(c.... |
14 | 6GGC | - | EXN | C20 H21 N2 O | CCn1c2ccc(.... |
15 | 5AOI | Kd = 940 uM | RZH | C13 H17 Br N2 | CCc1cc(cc2.... |
16 | 5O1D | Kd = 22 uM | 9GW | C14 H14 I N O4 | CCCOc1cc(c.... |
17 | 4AGP | Kd = 20.6 uM | P51 | C25 H31 I N2 O2 | CCN(CC)C1C.... |
18 | 6SI4 | Kd = 5.9 uM | LEK | C19 H19 N3 S | CCn1c2ccc(.... |
19 | 3ZME | - | QC5 | C17 H19 F N4 | CN(C)CCn1c.... |
20 | 5AOK | - | GOH | C11 H10 N6 O | c1ccn(c1)c.... |
21 | 6SI3 | Kd = 4 uM | LEB | C16 H14 Br F3 N2 | CNCc1ccc2c.... |
22 | 5A7B | Kd = 271 uM | KMN | C27 H32 N2 O2 | CCN(CC)C1C.... |
23 | 5ABA | Kd = 1040 uM | UL7 | C17 H24 Br Cl N2 O2 | c1c(cc(c(c.... |
24 | 6GGD | - | EYB | C19 H20 N3 O | CCn1c2ccc(.... |
25 | 2VUK | Kd = 125 uM | P83 | C16 H18 N2 | CCn1c2cccc.... |
26 | 4AGQ | Kd = 9.7 uM | P96 | C25 H32 I N3 O | CCN(CC)C1C.... |
27 | 5O1E | Kd = 33 uM | 9GT | C14 H12 I N O4 | C=CCOc1cc(.... |
28 | 4AGN | Kd = 107 uM | NXG | C19 H27 I N2 O2 | CCN(CC)C1C.... |
29 | 6GGA | - | EY2 | C16 H18 Br N2 | CCn1c2ccc(.... |
30 | 5O1B | Kd = 20 uM | 9H2 | C11 H9 I2 N O2 | c1ccn(c1)c.... |
31 | 5AOM | Kd = 1270 uM | FY8 | C12 H15 Cl N2 O2 | c1cc(c(cc1.... |
32 | 2X0U | - | X0U | C9 H8 N2 O2 S | c1c2c(cc3c.... |
33 | 4AGO | Kd = 15.5 uM | P74 | C24 H36 I N3 O3 | CCN(CC)C1C.... |
34 | 5O1C | Kd = 113 uM | 9GZ | C17 H11 F I N O3 | c1ccn(c1)c.... |
35 | 5G4N | Kd = 101 uM | O83 | C16 H16 F2 N2 | CNCc1ccc2c.... |
36 | 6GGB | - | EXQ | C21 H23 N2 S | CCn1c2ccc(.... |
37 | 5O1H | Kd = 14 uM | 9GN | C14 H14 I N O3 S | CCCSc1cc(c.... |
38 | 4AGL | Kd = 225 uM | P84 | C14 H20 I2 N2 O | CN1CCC(CC1.... |
39 | 6SI0 | Kd = 5.3 uM | LEK | C19 H19 N3 S | CCn1c2ccc(.... |
40 | 5G4M | Kd = 138 uM | O82 | C16 H17 F N2 | CNCc1ccc2c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | RZH | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | JXZ | 0.9406 |
2 | JXW | 0.9331 |
3 | PH2 | 0.9192 |
4 | JYT | 0.9175 |
5 | 0XT | 0.9174 |
6 | 64E | 0.9163 |
7 | JXK | 0.9148 |
8 | HHR | 0.9095 |
9 | 4VS | 0.9068 |
10 | E35 | 0.9032 |
11 | SRO | 0.9014 |
12 | JXN | 0.9009 |
13 | 1KP | 0.9008 |
14 | JYB | 0.8990 |
15 | AC2 | 0.8987 |
16 | E7R | 0.8965 |
17 | GO1 | 0.8963 |
18 | 9LI | 0.8957 |
19 | 2K8 | 0.8954 |
20 | CB1 | 0.8953 |
21 | 64F | 0.8951 |
22 | 64C | 0.8938 |
23 | ONZ | 0.8932 |
24 | EGR | 0.8927 |
25 | AH9 | 0.8914 |
26 | GXY | 0.8907 |
27 | ARP | 0.8903 |
28 | LZB | 0.8897 |
29 | PRF | 0.8886 |
30 | 44V | 0.8886 |
31 | 7ZC | 0.8870 |
32 | HBI | 0.8866 |
33 | 4B0 | 0.8854 |
34 | 5WU | 0.8851 |
35 | B62 | 0.8846 |
36 | I6G | 0.8846 |
37 | D07 | 0.8833 |
38 | NAG | 0.8833 |
39 | PQ0 | 0.8832 |
40 | XM5 | 0.8830 |
41 | HHS | 0.8827 |
42 | 7B3 | 0.8826 |
43 | B0K | 0.8822 |
44 | 0J5 | 0.8820 |
45 | RH1 | 0.8818 |
46 | DQU | 0.8816 |
47 | 9R5 | 0.8806 |
48 | GOE | 0.8805 |
49 | JY2 | 0.8798 |
50 | APS | 0.8798 |
51 | AJV | 0.8797 |
52 | MNS | 0.8794 |
53 | CG | 0.8793 |
54 | MUA | 0.8793 |
55 | DX3 | 0.8780 |
56 | GSY | 0.8773 |
57 | 8Y7 | 0.8773 |
58 | EAE | 0.8773 |
59 | AH6 | 0.8773 |
60 | 2EC | 0.8764 |
61 | 5NS | 0.8751 |
62 | 28S | 0.8749 |
63 | BIO | 0.8747 |
64 | PQZ | 0.8740 |
65 | ZZZ | 0.8739 |
66 | HKD | 0.8739 |
67 | 5NE | 0.8735 |
68 | 2AK | 0.8733 |
69 | C9E | 0.8733 |
70 | PMA | 0.8732 |
71 | FDR | 0.8732 |
72 | B61 | 0.8729 |
73 | MS0 | 0.8724 |
74 | 6ME | 0.8723 |
75 | 44W | 0.8723 |
76 | 0FO | 0.8716 |
77 | MYI | 0.8716 |
78 | 2KA | 0.8715 |
79 | XDE | 0.8710 |
80 | EV3 | 0.8704 |
81 | 0J4 | 0.8704 |
82 | 6E8 | 0.8700 |
83 | F2W | 0.8697 |
84 | K66 | 0.8689 |
85 | OCZ | 0.8689 |
86 | 6X9 | 0.8688 |
87 | GDL | 0.8684 |
88 | H5B | 0.8682 |
89 | 8RK | 0.8682 |
90 | XHP | 0.8681 |
91 | JHY | 0.8678 |
92 | 5RO | 0.8675 |
93 | 1QP | 0.8660 |
94 | TSS | 0.8655 |
95 | BB4 | 0.8651 |
96 | K68 | 0.8651 |
97 | 7PJ | 0.8647 |
98 | UFO | 0.8647 |
99 | PQK | 0.8645 |
100 | DX1 | 0.8644 |
101 | H7Y | 0.8637 |
102 | 7MX | 0.8631 |
103 | UQ1 | 0.8631 |
104 | BK9 | 0.8631 |
105 | 55D | 0.8615 |
106 | FXH | 0.8606 |
107 | 3N1 | 0.8605 |
108 | GO0 | 0.8601 |
109 | 2SX | 0.8601 |
110 | CG8 | 0.8589 |
111 | 92O | 0.8586 |
112 | 0LH | 0.8578 |
113 | 4XY | 0.8564 |
114 | CPW | 0.8552 |
115 | H4E | 0.8551 |
116 | X8D | 0.8530 |
117 | MIG | 0.8510 |
This union binding pocket(no: 1) in the query (biounit: 6si3.bio2) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6si3.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |