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- Structure Biounit | Ligand Information
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4BPM | Ki = 2.4 nM | LVJ | C27 H32 Cl2 F3 N5 O4 | CC(C)(C)C(.... |
2 | 4AL0 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
3 | 4YL3 | ic50 = 3.94 uM | 4U9 | C23 H11 Br Cl F4 N3 | c1cc(c(c(c.... |
4 | 5T36 | ic50 = 0.043 uM | 755 | C18 H25 Cl N2 O3 | CC(C)(C)C(.... |
5 | 5T37 | ic50 = 0.241 uM | 758 | C16 H19 Cl N4 O2 | CC(C)(C)C(.... |
6 | 5K0I | ic50 = 0.002 uM | 6PW | C24 H33 N3 O3 | Cc1cccc2c1.... |
7 | 5BQG | ic50 = 17.4 uM | 4UJ | C16 H11 Cl N2 O S | c1ccc(cc1).... |
8 | 5BQI | ic50 = 0.9 nM | 4UL | C23 H22 F5 N5 O2 | Cc1c(nc([n.... |
9 | 5TL9 | ic50 = 1 nM | 7DN | C30 H35 N3 O3 | Cc1cccc2c1.... |
10 | 5BQH | ic50 < 3 nM | 4UK | C22 H21 Cl F2 N4 O2 | CC(C)C(=O).... |
11 | 4AL1 | - | 48T | C24 H27 N3 O7 S | c1ccc(cc1).... |
12 | 4YL0 | ic50 = 1.59 uM | 4DZ | C23 H11 Cl N4 | c1ccc2c(c1.... |
13 | 6VL4 | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
14 | 4YL1 | ic50 = 2.58 uM | 4U8 | C28 H29 N O3 | CC(C)Oc1cc.... |
15 | 4YK5 | ic50 = 0.96 uM | 4DV | C34 H31 Cl F N O2 | Cc1ccccc1c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4BPM | Ki = 2.4 nM | LVJ | C27 H32 Cl2 F3 N5 O4 | CC(C)(C)C(.... |
2 | 4AL0 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
3 | 4YL3 | ic50 = 3.94 uM | 4U9 | C23 H11 Br Cl F4 N3 | c1cc(c(c(c.... |
4 | 5T36 | ic50 = 0.043 uM | 755 | C18 H25 Cl N2 O3 | CC(C)(C)C(.... |
5 | 5T37 | ic50 = 0.241 uM | 758 | C16 H19 Cl N4 O2 | CC(C)(C)C(.... |
6 | 5K0I | ic50 = 0.002 uM | 6PW | C24 H33 N3 O3 | Cc1cccc2c1.... |
7 | 5BQG | ic50 = 17.4 uM | 4UJ | C16 H11 Cl N2 O S | c1ccc(cc1).... |
8 | 5BQI | ic50 = 0.9 nM | 4UL | C23 H22 F5 N5 O2 | Cc1c(nc([n.... |
9 | 5TL9 | ic50 = 1 nM | 7DN | C30 H35 N3 O3 | Cc1cccc2c1.... |
10 | 5BQH | ic50 < 3 nM | 4UK | C22 H21 Cl F2 N4 O2 | CC(C)C(=O).... |
11 | 4AL1 | - | 48T | C24 H27 N3 O7 S | c1ccc(cc1).... |
12 | 4YL0 | ic50 = 1.59 uM | 4DZ | C23 H11 Cl N4 | c1ccc2c(c1.... |
13 | 6VL4 | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
14 | 4YL1 | ic50 = 2.58 uM | 4U8 | C28 H29 N O3 | CC(C)Oc1cc.... |
15 | 4YK5 | ic50 = 0.96 uM | 4DV | C34 H31 Cl F N O2 | Cc1ccccc1c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GSH | 1 | 1 |
2 | HCG | 0.75 | 0.973684 |
3 | HGS | 0.730769 | 0.925 |
4 | GSM | 0.690909 | 0.878049 |
5 | GDS | 0.672727 | 0.837209 |
6 | GS8 | 0.672727 | 0.840909 |
7 | GTS | 0.672727 | 0.660714 |
8 | GSF | 0.660714 | 0.72549 |
9 | AHE | 0.649123 | 0.9 |
10 | 3GC | 0.645833 | 0.918919 |
11 | HGD | 0.637931 | 0.837209 |
12 | GCG | 0.6 | 0.860465 |
13 | KGT | 0.592593 | 0.923077 |
14 | TGG | 0.587302 | 0.9 |
15 | BWS | 0.581818 | 0.871795 |
16 | TS5 | 0.573529 | 0.880952 |
17 | 0HH | 0.528571 | 0.782609 |
18 | GSB | 0.528571 | 0.878049 |
19 | KSN | 0.528302 | 0.789474 |
20 | GSO | 0.521127 | 0.857143 |
21 | BOB | 0.493506 | 0.75 |
22 | GTB | 0.493333 | 0.631579 |
23 | P9H | 0.486842 | 0.857143 |
24 | GBI | 0.486842 | 0.782609 |
25 | 48T | 0.481013 | 0.8 |
26 | L9X | 0.480519 | 0.62069 |
27 | GTD | 0.480519 | 0.6 |
28 | ESG | 0.480519 | 0.62069 |
29 | 1R4 | 0.474359 | 0.62069 |
30 | GIP | 0.474359 | 0.6 |
31 | GPS | 0.468354 | 0.72 |
32 | GPR | 0.468354 | 0.72 |
33 | GBP | 0.468354 | 0.6 |
34 | GAZ | 0.457831 | 0.679245 |
35 | GVX | 0.45679 | 0.8 |
36 | HFV | 0.447761 | 0.8 |
37 | ASV | 0.446154 | 0.9 |
38 | GNB | 0.445783 | 0.6 |
39 | W05 | 0.444444 | 0.923077 |
40 | VB1 | 0.444444 | 0.9 |
41 | LZ6 | 0.436782 | 0.692308 |
42 | ACV | 0.430769 | 0.878049 |
43 | BCV | 0.424242 | 0.9 |
44 | CDH | 0.424242 | 0.818182 |
45 | 2G2 | 0.42029 | 0.615385 |
46 | HGA | 0.42 | 0.622222 |
47 | M8F | 0.411765 | 0.837209 |
48 | MEQ | 0.411765 | 0.658537 |
49 | TS4 | 0.410256 | 0.804348 |
50 | M9F | 0.405797 | 0.837209 |
51 | KKA | 0.4 | 0.894737 |
52 | M2W | 0.4 | 0.8 |
53 | ACW | 0.4 | 0.8 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GSN | 0.9495 |
2 | MP2 | 0.9045 |
3 | ALA ALA ALA ALA | 0.8738 |
4 | GGL CYW GLY | 0.8570 |
5 | DN8 | 0.8566 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | P0F | 0.9245 |
2 | KK7 | 0.9229 |
3 | 7SB | 0.9129 |
4 | F13 | 0.9057 |
5 | DN8 | 0.9035 |
6 | 1V6 | 0.8971 |
7 | JZJ | 0.8950 |
8 | 4BG | 0.8864 |
9 | JV8 | 0.8859 |
10 | F5N | 0.8840 |
11 | BAI | 0.8834 |
12 | N5B | 0.8824 |
13 | ZQC | 0.8817 |
14 | UL7 | 0.8763 |
15 | 0J6 | 0.8755 |
16 | BZD | 0.8755 |
17 | 2ZT | 0.8751 |
18 | PWH | 0.8712 |
19 | 49J | 0.8707 |
20 | 6AN | 0.8684 |
21 | VGV | 0.8679 |
22 | 6ZM | 0.8677 |
23 | IPJ | 0.8658 |
24 | E8Z | 0.8654 |
25 | O0D | 0.8653 |
26 | A0R | 0.8652 |
27 | 5ET | 0.8650 |
28 | INW | 0.8644 |
29 | FZ9 | 0.8642 |
30 | JV5 | 0.8639 |
31 | 738 | 0.8615 |
32 | HCC | 0.8598 |
33 | GP6 | 0.8598 |
34 | TPS | 0.8594 |
35 | 80R | 0.8592 |
36 | 0RA | 0.8586 |
37 | L02 | 0.8585 |
38 | M05 | 0.8584 |
39 | KCZ | 0.8542 |
40 | DWV | 0.8510 |
This union binding pocket(no: 1) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 5bqi.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |