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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 4XU1 | Kd = 0.324 nM | 44O | C20 H29 N9 O6 S2 | c1nc(c2c(n.... |
2 | 4XTW | Kd = 0.933 nM | 44M | C20 H28 N12 O6 S2 | c1nc(c2c(n.... |
3 | 4XTX | Kd = 0.027 nM | 590 | C20 H27 N11 O7 S2 | c1nc(c2c(n.... |
4 | 3RUX | Kd = 0.53 nM | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
5 | 4XTZ | Kd = 0.153 nM | 594 | C20 H27 F N8 O7 S2 | c1nc(c2c(n.... |
6 | 4XTV | Kd = 0.54 nM | 44K | C21 H31 N9 O4 S2 | c1nc(c2c(n.... |
7 | 4OP0 | - | BT5 | C20 H28 N7 O9 P S | c1nc(c2c(n.... |
8 | 4XU2 | Kd = 0.592 nM | 44Q | C20 H29 N9 O6 S2 | c1nc(c2c(n.... |
9 | 4XU3 | Kd = 0.315 nM | 44R | C18 H27 N9 O5 S2 | c1nc(c2c(n.... |
10 | 4XTY | Kd = 0.614 nM | 44L | C20 H28 F N9 O6 S2 | c1nc(c2c(n.... |
11 | 4XU0 | Kd = 0.769 nM | 44N | C21 H30 N8 O8 S2 | C[C@]1([C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 4XU1 | Kd = 0.324 nM | 44O | C20 H29 N9 O6 S2 | c1nc(c2c(n.... |
2 | 4XTW | Kd = 0.933 nM | 44M | C20 H28 N12 O6 S2 | c1nc(c2c(n.... |
3 | 4XTX | Kd = 0.027 nM | 590 | C20 H27 N11 O7 S2 | c1nc(c2c(n.... |
4 | 3RUX | Kd = 0.53 nM | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
5 | 4XTZ | Kd = 0.153 nM | 594 | C20 H27 F N8 O7 S2 | c1nc(c2c(n.... |
6 | 4XTV | Kd = 0.54 nM | 44K | C21 H31 N9 O4 S2 | c1nc(c2c(n.... |
7 | 4OP0 | - | BT5 | C20 H28 N7 O9 P S | c1nc(c2c(n.... |
8 | 4XU2 | Kd = 0.592 nM | 44Q | C20 H29 N9 O6 S2 | c1nc(c2c(n.... |
9 | 4XU3 | Kd = 0.315 nM | 44R | C18 H27 N9 O5 S2 | c1nc(c2c(n.... |
10 | 4XTY | Kd = 0.614 nM | 44L | C20 H28 F N9 O6 S2 | c1nc(c2c(n.... |
11 | 4XU0 | Kd = 0.769 nM | 44N | C21 H30 N8 O8 S2 | C[C@]1([C@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 594 | 1 | 1 |
2 | 590 | 0.76 | 0.908163 |
3 | 44L | 0.735537 | 0.907216 |
4 | 44N | 0.698413 | 0.917526 |
5 | 44O | 0.669291 | 0.887755 |
6 | BS5 | 0.648 | 0.865979 |
7 | 44Q | 0.612403 | 0.875 |
8 | 44M | 0.591241 | 0.831683 |
9 | BT5 | 0.583333 | 0.822917 |
10 | 44K | 0.533333 | 0.821053 |
11 | BTX | 0.529412 | 0.831579 |
12 | 44R | 0.511278 | 0.816327 |
13 | 649 | 0.488889 | 0.875 |
14 | G5A | 0.475 | 0.833333 |
15 | 4YB | 0.437956 | 0.835052 |
16 | SSA | 0.436508 | 0.833333 |
17 | 8PZ | 0.432836 | 0.833333 |
18 | 8X1 | 0.429688 | 0.826531 |
19 | 54H | 0.421875 | 0.804124 |
20 | 52H | 0.421875 | 0.795918 |
21 | VMS | 0.421875 | 0.804124 |
22 | BQX | 0.421429 | 0.78125 |
23 | TSB | 0.418605 | 0.8125 |
24 | 5CA | 0.418605 | 0.833333 |
25 | 53H | 0.418605 | 0.795918 |
26 | A5A | 0.417323 | 0.821053 |
27 | P5A | 0.413534 | 0.875 |
28 | LSS | 0.412214 | 0.816327 |
29 | DSZ | 0.412214 | 0.833333 |
30 | KAA | 0.402985 | 0.864583 |
31 | GSU | 0.402985 | 0.852632 |
32 | 8Q2 | 0.402778 | 0.808081 |
33 | NSS | 0.401515 | 0.833333 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 4xtx.bio2) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4xtx.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |