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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 2 families. | |||||
1 | 3FTW | - | 11X | C12 H12 N2 | c1ccc(cc1).... |
2 | 3FUK | ic50 = 966 uM | 58Z | C16 H20 N2 O3 | c1cc2c(cc[.... |
3 | 3FU6 | ic50 = 106 uM | 80G | C11 H11 N S | c1cc(sc1)c.... |
4 | 6END | ic50 = 0.133 uM | BGK | C13 H8 N2 O2 S | c1cc2c(nc1.... |
5 | 3FUI | ic50 = 0.157 uM | 812 | C18 H22 N2 O | c1ccc(cc1).... |
6 | 3FU5 | ic50 = 75.2 uM | 492 | C9 H9 N S2 | c1cc(sc1)c.... |
7 | 2R59 | Ki = 6.5 nM | PH0 | C27 H31 N2 O5 P | c1ccc(cc1).... |
8 | 5N3W | ic50 = 0.5 uM | 8KW | C15 H16 O3 | COc1cc(cc(.... |
9 | 3CHP | ic50 = 5400 nM | 4BO | C17 H18 N2 O4 | c1ccc(cc1).... |
10 | 4L2L | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
11 | 1HS6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
12 | 6ENB | - | PRO GLY PRO | n/a | n/a |
13 | 3B7T | - | ARG ALA ARG | n/a | n/a |
14 | 3B7R | Ki = 20 nM | BIR | C21 H27 N2 O5 P | C[C@@H](C(.... |
15 | 3FUN | ic50 = 0.189 uM | 798 | C22 H21 N O2 S | c1cc(ccc1c.... |
16 | 3FTX | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
17 | 5NI4 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
18 | 3CHR | ic50 = 61 nM | 4BS | C17 H20 N2 O2 | c1ccc(cc1).... |
19 | 3B7S | - | ARG SER ARG | n/a | n/a |
20 | 2VJ8 | Ki = 0.002 uM | HA2 | C22 H28 N2 O5 | c1ccc(cc1).... |
21 | 3FUH | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
22 | 5AEN | ic50 = 0.06 uM | DP8 | C16 H19 N O2 | CN(C)CCOc1.... |
23 | 4MS6 | - | 28T | C13 H20 N2 O4 | C1C[C@H](N.... |
24 | 3FUE | ic50 = 1510 uM | 11S | C8 H6 Cl N | c1cc2c(cc[.... |
25 | 3FH8 | ic50 = 180 nM | 27P | C19 H23 N O | c1ccc(cc1).... |
26 | 5BPP | ic50 = 15.86 uM | A4Z | C12 H17 N O3 | CCCCOc1ccc.... |
27 | 3FTZ | - | 848 | C12 H12 N2 O | c1ccc(c(c1.... |
28 | 5NI6 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
29 | 3FTV | ic50 = 1667 uM | 11X | C12 H12 N2 | c1ccc(cc1).... |
30 | 3CHQ | ic50 = 20 nM | 4BQ | C18 H20 N2 O4 | c1ccc(cc1).... |
31 | 3FUL | ic50 = 199 uM | 52D | C18 H20 N2 O2 | c1cc(ccc1C.... |
32 | 3FTS | ic50 = 212 uM | STL | C14 H12 O3 | c1cc(ccc1C.... |
33 | 3FHE | - | 28P | C20 H25 N O3 | C[N@@](CCC.... |
34 | 6ENC | ic50 = 0.019 uM | BGW | C20 H20 N2 O3 S | c1ccc2c(c1.... |
35 | 3FUM | ic50 = 170 uM | 80A | C18 H22 N2 O2 | c1cc(ccc1[.... |
36 | 3B7U | - | KEL | C14 H18 N2 O5 | C[C@@H](C(.... |
37 | 3FTY | ic50 = 619 uM | 3IP | C12 H12 N2 O | c1ccc(cc1).... |
38 | 3FTU | ic50 = 247 uM | RE2 | C14 H14 O3 | c1cc(ccc1C.... |
39 | 3FH7 | Kd = 25 nM | 25P | C21 H23 Cl N O4 | c1cc(ccc1O.... |
40 | 3FUJ | ic50 = 234 uM | 00G | C14 H14 N2 O | c1ccn(c1)C.... |
41 | 3FU0 | ic50 = 5308 uM | 22F | C12 H8 F N O | c1cc(ccc1C.... |
42 | 3FH5 | ic50 = 87 nM | 24P | C18 H21 N O | c1ccc(cc1).... |
43 | 3CHO | ic50 = 280 nM | 4BG | C15 H16 N2 O2 | c1ccc(cc1).... |
44 | 3FUD | ic50 > 2000 uM | 692 | C12 H13 N S | CNCc1ccccc.... |
45 | 3FU3 | ic50 = 1443 uM | 92G | C9 H8 N2 O S | c1cc(ccc1c.... |
46 | 4MKT | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
47 | 5NI2 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
48 | 1GW6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
49 | 4GAA | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3FTW | - | 11X | C12 H12 N2 | c1ccc(cc1).... |
2 | 3FUK | ic50 = 966 uM | 58Z | C16 H20 N2 O3 | c1cc2c(cc[.... |
3 | 3FU6 | ic50 = 106 uM | 80G | C11 H11 N S | c1cc(sc1)c.... |
4 | 6END | ic50 = 0.133 uM | BGK | C13 H8 N2 O2 S | c1cc2c(nc1.... |
5 | 3FUI | ic50 = 0.157 uM | 812 | C18 H22 N2 O | c1ccc(cc1).... |
6 | 3FU5 | ic50 = 75.2 uM | 492 | C9 H9 N S2 | c1cc(sc1)c.... |
7 | 2R59 | Ki = 6.5 nM | PH0 | C27 H31 N2 O5 P | c1ccc(cc1).... |
8 | 5N3W | ic50 = 0.5 uM | 8KW | C15 H16 O3 | COc1cc(cc(.... |
9 | 3CHP | ic50 = 5400 nM | 4BO | C17 H18 N2 O4 | c1ccc(cc1).... |
10 | 4L2L | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
11 | 1HS6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
12 | 6ENB | - | PRO GLY PRO | n/a | n/a |
13 | 3B7T | - | ARG ALA ARG | n/a | n/a |
14 | 3B7R | Ki = 20 nM | BIR | C21 H27 N2 O5 P | C[C@@H](C(.... |
15 | 3FUN | ic50 = 0.189 uM | 798 | C22 H21 N O2 S | c1cc(ccc1c.... |
16 | 3FTX | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
17 | 5NI4 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
18 | 3CHR | ic50 = 61 nM | 4BS | C17 H20 N2 O2 | c1ccc(cc1).... |
19 | 3B7S | - | ARG SER ARG | n/a | n/a |
20 | 2VJ8 | Ki = 0.002 uM | HA2 | C22 H28 N2 O5 | c1ccc(cc1).... |
21 | 3FUH | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
22 | 5AEN | ic50 = 0.06 uM | DP8 | C16 H19 N O2 | CN(C)CCOc1.... |
23 | 4MS6 | - | 28T | C13 H20 N2 O4 | C1C[C@H](N.... |
24 | 3FUE | ic50 = 1510 uM | 11S | C8 H6 Cl N | c1cc2c(cc[.... |
25 | 3FH8 | ic50 = 180 nM | 27P | C19 H23 N O | c1ccc(cc1).... |
26 | 5BPP | ic50 = 15.86 uM | A4Z | C12 H17 N O3 | CCCCOc1ccc.... |
27 | 3FTZ | - | 848 | C12 H12 N2 O | c1ccc(c(c1.... |
28 | 5NI6 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
29 | 3FTV | ic50 = 1667 uM | 11X | C12 H12 N2 | c1ccc(cc1).... |
30 | 3CHQ | ic50 = 20 nM | 4BQ | C18 H20 N2 O4 | c1ccc(cc1).... |
31 | 3FUL | ic50 = 199 uM | 52D | C18 H20 N2 O2 | c1cc(ccc1C.... |
32 | 3FTS | ic50 = 212 uM | STL | C14 H12 O3 | c1cc(ccc1C.... |
33 | 3FHE | - | 28P | C20 H25 N O3 | C[N@@](CCC.... |
34 | 6ENC | ic50 = 0.019 uM | BGW | C20 H20 N2 O3 S | c1ccc2c(c1.... |
35 | 3FUM | ic50 = 170 uM | 80A | C18 H22 N2 O2 | c1cc(ccc1[.... |
36 | 3B7U | - | KEL | C14 H18 N2 O5 | C[C@@H](C(.... |
37 | 3FTY | ic50 = 619 uM | 3IP | C12 H12 N2 O | c1ccc(cc1).... |
38 | 3FTU | ic50 = 247 uM | RE2 | C14 H14 O3 | c1cc(ccc1C.... |
39 | 3FH7 | Kd = 25 nM | 25P | C21 H23 Cl N O4 | c1cc(ccc1O.... |
40 | 3FUJ | ic50 = 234 uM | 00G | C14 H14 N2 O | c1ccn(c1)C.... |
41 | 3FU0 | ic50 = 5308 uM | 22F | C12 H8 F N O | c1cc(ccc1C.... |
42 | 3FH5 | ic50 = 87 nM | 24P | C18 H21 N O | c1ccc(cc1).... |
43 | 3CHO | ic50 = 280 nM | 4BG | C15 H16 N2 O2 | c1ccc(cc1).... |
44 | 3FUD | ic50 > 2000 uM | 692 | C12 H13 N S | CNCc1ccccc.... |
45 | 3FU3 | ic50 = 1443 uM | 92G | C9 H8 N2 O S | c1cc(ccc1c.... |
46 | 4MKT | Ki = 2.3 uM | 1V6 | C16 H14 N2 S | c1ccc(cc1).... |
47 | 5NI2 | - | DJ3 | C20 H30 O3 | CCCCC/C=CC.... |
48 | 1GW6 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
49 | 4GAA | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
50 | 2XQ0 | - | BES | C16 H24 N2 O4 | CC(C)C[C@@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ARG SER ARG | 1 | 1 |
2 | LYS ARG LYS | 0.61194 | 0.833333 |
3 | LYS SER LYS | 0.580645 | 0.8125 |
4 | ARG ARG ALA ALA | 0.557143 | 0.854167 |
5 | ALA ARG | 0.55 | 0.829787 |
6 | MET ALA ARG | 0.520548 | 0.754717 |
7 | ARG SER MLZ SER ASP GLY | 0.511364 | 0.821429 |
8 | ARG ASP ALA ALA | 0.5 | 0.854167 |
9 | VAL ALA ARG SER | 0.493333 | 0.877551 |
10 | ARG ARG GLY CYS NH2 | 0.493151 | 0.816327 |
11 | ARG GLU ALA ALA | 0.486842 | 0.816327 |
12 | ARG ARG GLY LEU NH2 | 0.48 | 0.75 |
13 | ALA GLN PHE SER ALA SER ALA SER ARG | 0.473684 | 0.884615 |
14 | ARG ARG GLY ILE NH2 | 0.473684 | 0.75 |
15 | ARG GLY THR | 0.465753 | 0.84 |
16 | GLU PRO GLY GLY SER ARG | 0.463918 | 0.737705 |
17 | VAL ARG SER ARG ARG ABA LEU ARG LEU | 0.460674 | 0.884615 |
18 | ARG LEU GLY GLU SER | 0.458333 | 0.711538 |
19 | ARG ARG GLY MET NH2 | 0.455696 | 0.709091 |
20 | VAL ARG SER ARG ARG CYS LEU ARG LEU | 0.454545 | 0.884615 |
21 | ALA ARG ALA ALA ALA ALA ALA ALA ALA | 0.445946 | 0.833333 |
22 | GLU ARG GLY SER GLY ARG | 0.443182 | 0.938776 |
23 | ALA PTR ARG | 0.44186 | 0.672131 |
24 | PAC DLY DLY DAR | 0.440476 | 0.754717 |
25 | ALA ARG 9AT | 0.43662 | 0.877551 |
26 | GLN ARG SER THR SEP THR | 0.43299 | 0.807018 |
27 | ARG GLY ASP | 0.426667 | 0.854167 |
28 | ARG LEU TRP SER | 0.424242 | 0.704918 |
29 | PRO SER ARG VAL | 0.418605 | 0.803571 |
30 | LYS LYS LYS | 0.41791 | 0.708333 |
31 | GLY ASN PHE LEU GLN SER ARG | 0.415094 | 0.821429 |
32 | ARG GLU | 0.414286 | 0.851064 |
33 | ILE GLN GLN SER ILE GLU ARG ILE | 0.412371 | 0.865385 |
34 | LYS DPP LYS | 0.411765 | 0.734694 |
35 | ARG ARG ARG VAL ARG 00S | 0.411111 | 0.709091 |
36 | ALA ILE ARG SER | 0.409639 | 0.84 |
37 | LYS ASN LYS | 0.408451 | 0.72 |
38 | SER ARG ARG TRP ARG ARG TRP ASN ARG | 0.407767 | 0.754098 |
39 | 2UE DLY LYS DAR | 0.406593 | 0.773585 |
40 | LYS DAB LYS | 0.405797 | 0.714286 |
41 | ARG ALA ARG | 0.405405 | 0.808511 |
42 | ILE LYS ARG SER LYS LYS ASN SER LEU ALA | 0.404762 | 0.897959 |
43 | ALA ARG TPO LYS | 0.404494 | 0.741379 |
44 | ARG LEU GLN ARG ARG ARG GLU THR GLN VAL | 0.40404 | 0.849057 |
45 | ARG ILE ALA ALA ALA | 0.4 | 0.74 |
46 | MBN ABN RNG GLY VAL ARG | 0.4 | 0.65625 |
47 | LYS CYS LYS | 0.4 | 0.714286 |
48 | PHE ARG SER LYS GLY GLU GLU LEU PHE THR | 0.4 | 0.830189 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 2vj8.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6Q4R | HJ5 | 24.5499 |