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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 26 families. | |||||
1 | 2G99 | - | ALA ARG THR MLY GLN THR ALA ARG MLY SER | n/a | n/a |
2 | 6E22 | Kd = 1.3 nM | HLS | C20 H23 F N4 O3 | COc1cc(cc(.... |
3 | 6UHZ | - | Q8D | C13 H15 N3 O2 | c1cc2c(cc1.... |
4 | 6PGA | Kd = 28.9 uM | OGM | C10 H17 N3 O3 | COC(=O)NCC.... |
5 | 6PG7 | Kd = 22 uM | OH4 | C14 H18 N2 O2 | CO[C@@H](C.... |
6 | 6DAI | - | G2V | C15 H17 N3 | CN1CCc2c1c.... |
7 | 6PG4 | Kd = 260 uM | OHG | C5 H8 N2 O | Cc1[nH]cc(.... |
8 | 6DY7 | Kd = 66200 nM | HH7 | C12 H13 Cl2 N3 O | c1cc(c(cc1.... |
9 | 6U8O | Kd = 0.289 uM | Q1G | C17 H15 Br N2 O4 S | c1cc(c(cc1.... |
10 | 6PG9 | Kd = 12 uM | OH1 | C15 H19 N3 O2 | c1ccc(cc1).... |
11 | 2CNX | - | ALA ARG THR MLY GLN | n/a | n/a |
12 | 3UVM | Kd = 0.03 uM | GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG | n/a | n/a |
13 | 6UCS | Ki < 0.02 nM | Q41 | C30 H32 F N4 O3 | Cc1cc(ccc1.... |
14 | 6UJJ | - | QBP | C8 H5 F3 N4 | c1cc(ccc1c.... |
15 | 6E1Y | Kd = 22 nM | HLM | C19 H21 Cl N4 O | C[C@@H](c1.... |
16 | 6PG5 | Kd = 11 uM | OHV | C16 H21 N3 O3 | c1ccc(cc1).... |
17 | 2H6K | Kd = 8.7 uM | ALA ARG THR MLZ GLN THR ALA ARG LYS | n/a | n/a |
18 | 6PGF | - | OJP | C11 H17 N3 O2 | C=CC(=O)NC.... |
19 | 6U6W | Kd = 4.71 uM | Q0Y | C13 H11 Br Cl N O4 S | COc1ccc(cc.... |
20 | 2H6Q | Kd = 7.8 uM | ALA ARG THR M3L GLN THR ALA ARG LYS | n/a | n/a |
21 | 6PG6 | Kd = 200 uM | OH7 | C10 H17 N3 O2 | CC(=O)NCCC.... |
22 | 6PG8 | Kd = 140 uM | OGY | C13 H16 N2 O | c1ccc(cc1).... |
23 | 6U80 | Kd = 37 uM | Q1J | C19 H16 Br N O4 S | COc1ccc(cc.... |
24 | 4Y7R | Kd = 9.3 uM | GLU GLU ILE ASP VAL VAL SER VAL | n/a | n/a |
25 | 6DAK | Ki = 7.21 uM | G1Y | C20 H19 N3 O | c1ccc(cc1).... |
26 | 6E23 | Kd = 0.1 nM | HLJ | C25 H22 Cl2 F N5 O | [H]/N=C/1N.... |
27 | 5SXM | Kd = 2.9 nM | ACE ALA ARG THR GLU VAL TYR NH2 | n/a | n/a |
28 | 3PSL | - | ACE ALA ARG THR LYS GLN | n/a | n/a |
29 | 6D9X | Ki = 323 uM | FZM | C12 H12 N2 | c1ccc(cc1).... |
30 | 6U8B | Kd = 0.431 uM | Q1M | C14 H11 Br Cl N O6 S | COc1ccc(cc.... |
31 | 6DAS | Ki = 8.37 nM | G2D | C24 H25 N3 O2 | Cc1ccc(cc1.... |
32 | 6E1Z | Kd = 150000 nM | HLP | C9 H8 N2 O3 | c1cc(oc1Cn.... |
33 | 6UIF | Kd = 0.17 uM | Q8P | C16 H18 Br Cl N4 O4 S | CNC(=O)c1n.... |
34 | 6OI0 | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
35 | 6PGE | Kd = 240 uM | OJM | C9 H14 N2 O3 | CCOC(=O)CC.... |
36 | 6DAR | Ki = 0.219 uM | G2J | C25 H27 N3 O2 | COc1cccc(c.... |
37 | 5VFC | ic50 = 0.9 nM | 9BA | C28 H44 N8 O5 | [H]/N=C(NC.... |
38 | 6PGB | Kd = 25 uM | OJG | C16 H21 N3 O2 | c1ccc(cc1).... |
39 | 6UHY | - | Q8G | C14 H16 N2 O2 | c1cc2c(cc1.... |
40 | 6U8L | - | Q1S | C20 H21 N5 O2 | CN1CCN(CC1.... |
41 | 6U5Y | Kd = 0.069 uM | Q0M | C19 H17 Br Cl N3 O5 S | CNC(=O)c1c.... |
42 | 6PGC | Kd = 4.5 uM | OJJ | C17 H23 N3 O3 | COC(=O)N(C.... |
43 | 2H13 | Kd = 4.5 uM | ALA ARG THR MLY GLN THR ALA ARG LYS SER | n/a | n/a |
44 | 2H6N | Kd = 1.02 uM | ALA ARG THR MLY GLN THR ALA ARG LYS | n/a | n/a |
45 | 6UOZ | - | QF1 | C15 H17 Br Cl N3 O5 S2 | CS(=O)(=O).... |
46 | 6UFX | Ki = 0.049 nM | Q6S | C28 H29 F N4 O3 | [H]/N=C/1N.... |
47 | 6PGD | - | OK4 | C19 H32 N6 O5 | C[C@@H](C(.... |
48 | 6UJL | - | QBM | C7 H11 N3 O S | CCCSc1nc(c.... |
49 | 6UJ4 | Kd = 0.17 uM | Q8S | C15 H17 Br Cl N3 O3 S | Cc1nc(cn1C.... |
50 | 6OI2 | - | 2MR | C8 H18 N4 O2 | CN/C(=N/C).... |
51 | 6UJH | - | QBS | C10 H8 Cl N O | CC(=O)[C@@.... |
52 | 6U5M | Kd = 0.511 uM | Q0S | C13 H11 Br F5 N O5 S3 | CS(=O)(=O).... |
53 | 6UIK | Kd = 0.4 uM | Q8M | C14 H15 Br Cl N3 O3 S | c1c(cc(c(c.... |
54 | 6OI1 | - | NMM | C7 H16 N4 O2 | [H]/N=C(/N.... |
55 | 6PG3 | Kd = 480 uM | OHJ | C8 H14 N2 O | CCCCc1[nH].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 21 families. | |||||
1 | 2G99 | - | ALA ARG THR MLY GLN THR ALA ARG MLY SER | n/a | n/a |
2 | 6E22 | Kd = 1.3 nM | HLS | C20 H23 F N4 O3 | COc1cc(cc(.... |
3 | 6UHZ | - | Q8D | C13 H15 N3 O2 | c1cc2c(cc1.... |
4 | 6PGA | Kd = 28.9 uM | OGM | C10 H17 N3 O3 | COC(=O)NCC.... |
5 | 6PG7 | Kd = 22 uM | OH4 | C14 H18 N2 O2 | CO[C@@H](C.... |
6 | 6DAI | - | G2V | C15 H17 N3 | CN1CCc2c1c.... |
7 | 6PG4 | Kd = 260 uM | OHG | C5 H8 N2 O | Cc1[nH]cc(.... |
8 | 6DY7 | Kd = 66200 nM | HH7 | C12 H13 Cl2 N3 O | c1cc(c(cc1.... |
9 | 6U8O | Kd = 0.289 uM | Q1G | C17 H15 Br N2 O4 S | c1cc(c(cc1.... |
10 | 6PG9 | Kd = 12 uM | OH1 | C15 H19 N3 O2 | c1ccc(cc1).... |
11 | 2CNX | - | ALA ARG THR MLY GLN | n/a | n/a |
12 | 3UVM | Kd = 0.03 uM | GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG | n/a | n/a |
13 | 6UCS | Ki < 0.02 nM | Q41 | C30 H32 F N4 O3 | Cc1cc(ccc1.... |
14 | 6UJJ | - | QBP | C8 H5 F3 N4 | c1cc(ccc1c.... |
15 | 6E1Y | Kd = 22 nM | HLM | C19 H21 Cl N4 O | C[C@@H](c1.... |
16 | 6PG5 | Kd = 11 uM | OHV | C16 H21 N3 O3 | c1ccc(cc1).... |
17 | 2H6K | Kd = 8.7 uM | ALA ARG THR MLZ GLN THR ALA ARG LYS | n/a | n/a |
18 | 6PGF | - | OJP | C11 H17 N3 O2 | C=CC(=O)NC.... |
19 | 6U6W | Kd = 4.71 uM | Q0Y | C13 H11 Br Cl N O4 S | COc1ccc(cc.... |
20 | 2H6Q | Kd = 7.8 uM | ALA ARG THR M3L GLN THR ALA ARG LYS | n/a | n/a |
21 | 6PG6 | Kd = 200 uM | OH7 | C10 H17 N3 O2 | CC(=O)NCCC.... |
22 | 6PG8 | Kd = 140 uM | OGY | C13 H16 N2 O | c1ccc(cc1).... |
23 | 6U80 | Kd = 37 uM | Q1J | C19 H16 Br N O4 S | COc1ccc(cc.... |
24 | 4Y7R | Kd = 9.3 uM | GLU GLU ILE ASP VAL VAL SER VAL | n/a | n/a |
25 | 6DAK | Ki = 7.21 uM | G1Y | C20 H19 N3 O | c1ccc(cc1).... |
26 | 6E23 | Kd = 0.1 nM | HLJ | C25 H22 Cl2 F N5 O | [H]/N=C/1N.... |
27 | 5SXM | Kd = 2.9 nM | ACE ALA ARG THR GLU VAL TYR NH2 | n/a | n/a |
28 | 3PSL | - | ACE ALA ARG THR LYS GLN | n/a | n/a |
29 | 6D9X | Ki = 323 uM | FZM | C12 H12 N2 | c1ccc(cc1).... |
30 | 6U8B | Kd = 0.431 uM | Q1M | C14 H11 Br Cl N O6 S | COc1ccc(cc.... |
31 | 6DAS | Ki = 8.37 nM | G2D | C24 H25 N3 O2 | Cc1ccc(cc1.... |
32 | 6E1Z | Kd = 150000 nM | HLP | C9 H8 N2 O3 | c1cc(oc1Cn.... |
33 | 6UIF | Kd = 0.17 uM | Q8P | C16 H18 Br Cl N4 O4 S | CNC(=O)c1n.... |
34 | 6OI0 | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
35 | 6PGE | Kd = 240 uM | OJM | C9 H14 N2 O3 | CCOC(=O)CC.... |
36 | 6DAR | Ki = 0.219 uM | G2J | C25 H27 N3 O2 | COc1cccc(c.... |
37 | 5VFC | ic50 = 0.9 nM | 9BA | C28 H44 N8 O5 | [H]/N=C(NC.... |
38 | 6PGB | Kd = 25 uM | OJG | C16 H21 N3 O2 | c1ccc(cc1).... |
39 | 6UHY | - | Q8G | C14 H16 N2 O2 | c1cc2c(cc1.... |
40 | 6U8L | - | Q1S | C20 H21 N5 O2 | CN1CCN(CC1.... |
41 | 6U5Y | Kd = 0.069 uM | Q0M | C19 H17 Br Cl N3 O5 S | CNC(=O)c1c.... |
42 | 6PGC | Kd = 4.5 uM | OJJ | C17 H23 N3 O3 | COC(=O)N(C.... |
43 | 2H13 | Kd = 4.5 uM | ALA ARG THR MLY GLN THR ALA ARG LYS SER | n/a | n/a |
44 | 2H6N | Kd = 1.02 uM | ALA ARG THR MLY GLN THR ALA ARG LYS | n/a | n/a |
45 | 6UOZ | - | QF1 | C15 H17 Br Cl N3 O5 S2 | CS(=O)(=O).... |
46 | 6UFX | Ki = 0.049 nM | Q6S | C28 H29 F N4 O3 | [H]/N=C/1N.... |
47 | 6PGD | - | OK4 | C19 H32 N6 O5 | C[C@@H](C(.... |
48 | 6UJL | - | QBM | C7 H11 N3 O S | CCCSc1nc(c.... |
49 | 6UJ4 | Kd = 0.17 uM | Q8S | C15 H17 Br Cl N3 O3 S | Cc1nc(cn1C.... |
50 | 6OI2 | - | 2MR | C8 H18 N4 O2 | CN/C(=N/C).... |
51 | 6UJH | - | QBS | C10 H8 Cl N O | CC(=O)[C@@.... |
52 | 6U5M | Kd = 0.511 uM | Q0S | C13 H11 Br F5 N O5 S3 | CS(=O)(=O).... |
53 | 6UIK | Kd = 0.4 uM | Q8M | C14 H15 Br Cl N3 O3 S | c1c(cc(c(c.... |
54 | 6OI1 | - | NMM | C7 H16 N4 O2 | [H]/N=C(/N.... |
55 | 6PG3 | Kd = 480 uM | OHJ | C8 H14 N2 O | CCCCc1[nH].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 2MR | 1 | 1 |
2 | NMM | 0.586957 | 0.972222 |
3 | CIR | 0.55814 | 0.707317 |
4 | DAR | 0.545455 | 0.864865 |
5 | ARG | 0.545455 | 0.864865 |
6 | ILO | 0.543478 | 0.815789 |
7 | WT2 | 0.510204 | 0.74359 |
8 | DA2 | 0.5 | 0.857143 |
9 | 3AR | 0.5 | 0.825 |
10 | VIO | 0.490196 | 0.714286 |
11 | 3KJ | 0.490196 | 0.744681 |
12 | 4JK | 0.489796 | 0.731707 |
13 | VUR | 0.489796 | 0.75 |
14 | HAR | 0.489796 | 0.727273 |
15 | 1KJ | 0.480769 | 0.772727 |
16 | JM2 | 0.480769 | 0.761905 |
17 | MLZ | 0.478261 | 0.725 |
18 | D20 | 0.472727 | 0.772727 |
19 | LN6 | 0.462963 | 0.714286 |
20 | 2YH | 0.461538 | 0.604651 |
21 | JM8 | 0.45614 | 0.744186 |
22 | JM7 | 0.454545 | 0.72093 |
23 | ALY | 0.44898 | 0.627907 |
24 | 2KJ | 0.446429 | 0.717391 |
25 | RPI | 0.444444 | 0.603774 |
26 | JM4 | 0.431034 | 0.767442 |
27 | JM6 | 0.431034 | 0.767442 |
28 | JM5 | 0.423729 | 0.744186 |
29 | AS1 | 0.421053 | 0.744186 |
30 | HRG | 0.42 | 0.864865 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MLY | 0.9077 |
2 | NPI | 0.9065 |
3 | J9Y | 0.9044 |
4 | XRS | 0.9043 |
5 | SB7 | 0.8976 |
6 | XI7 | 0.8967 |
7 | GGB | 0.8967 |
8 | GNW | 0.8950 |
9 | 6FG | 0.8936 |
10 | AX4 | 0.8927 |
11 | DA3 | 0.8927 |
12 | 11X | 0.8905 |
13 | OA1 | 0.8901 |
14 | NRG | 0.8890 |
15 | EGV | 0.8883 |
16 | SB9 | 0.8874 |
17 | 1PS | 0.8866 |
18 | 848 | 0.8862 |
19 | MMS | 0.8862 |
20 | AX5 | 0.8835 |
21 | V15 | 0.8826 |
22 | 4KJ | 0.8825 |
23 | D4G | 0.8824 |
24 | TZM | 0.8819 |
25 | M3L | 0.8816 |
26 | TZP | 0.8806 |
27 | LPA | 0.8805 |
28 | IYR | 0.8794 |
29 | 26P | 0.8786 |
30 | 54F | 0.8783 |
31 | 3IP | 0.8782 |
32 | M5P | 0.8782 |
33 | DAH | 0.8774 |
34 | 6C5 | 0.8766 |
35 | 6C9 | 0.8759 |
36 | 3VW | 0.8758 |
37 | 94X | 0.8737 |
38 | KYN | 0.8737 |
39 | C53 | 0.8731 |
40 | SOJ | 0.8724 |
41 | EQW | 0.8723 |
42 | 1YO | 0.8708 |
43 | SZ7 | 0.8703 |
44 | 6HO | 0.8701 |
45 | 3GC | 0.8692 |
46 | BZQ | 0.8686 |
47 | IAR | 0.8677 |
48 | JGB | 0.8675 |
49 | IJ1 | 0.8657 |
50 | JKK | 0.8657 |
51 | 5TO | 0.8656 |
52 | HPZ | 0.8649 |
53 | 6C8 | 0.8644 |
54 | DHH | 0.8642 |
55 | M2E | 0.8638 |
56 | 0V7 | 0.8634 |
57 | L06 | 0.8629 |
58 | TYR | 0.8626 |
59 | D53 | 0.8623 |
60 | M5E | 0.8609 |
61 | C82 | 0.8607 |
62 | 1BN | 0.8576 |
63 | ENO | 0.8570 |
64 | XOG | 0.8568 |
65 | PFF | 0.8567 |
66 | PHQ DAL | 0.8564 |
67 | 2B4 | 0.8540 |
68 | KF5 | 0.8531 |
69 | 2NP | 0.8524 |
This union binding pocket(no: 1) in the query (biounit: 6ucs.bio2) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6ucs.bio1) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |