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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 6 families. | |||||
1 | 1FWY | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
2 | 2V0K | - | UDP | C9 H14 N2 O12 P2 | C1=CN(C(=O.... |
3 | 4E1K | Kd = 0.5 uM | 0N5 | C22 H18 N4 O3 | COc1cc2c(c.... |
4 | 4KNX | ic50 = 3.2 uM | 1S9 | C24 H20 N4 O5 | COc1cc2c(c.... |
5 | 4KPZ | - | 1SF | C10 H9 N3 O4 | c1cc(cc(c1.... |
6 | 2V0I | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
7 | 2V0L | - | URI | C9 H12 N2 O6 | C1=CN(C(=O.... |
8 | 2V0J | - | H2U | C9 H15 N2 O9 P | C1CN(C(=O).... |
9 | 4KPX | ic50 = 0.05 uM | 1SE | C19 H14 N4 O5 | c1ccnc(c1).... |
10 | 4KNR | ic50 = 1.8 uM | 1S8 | C29 H24 N4 O3 | COc1cc2c(c.... |
11 | 2VD4 | ic50 = 18 uM | P21 | C24 H31 Cl N2 O2 | COCCCN([C@.... |
12 | 4KQL | ic50 = 0.0017 uM | 1SG | C24 H19 N5 O5 | COc1cc(cc(.... |
13 | 1HV9 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
14 | 2OI6 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
15 | 2OI5 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4AA7 | ic50 = 2 uM | R82 | C19 H22 N2 O5 S | C[C@@H]1Cc.... |
2 | 3TWD | ic50 = 0.018 uM | GOB | C24 H25 N3 O7 S | COc1cc(c(c.... |
3 | 1FWY | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
4 | 2V0K | - | UDP | C9 H14 N2 O12 P2 | C1=CN(C(=O.... |
5 | 4E1K | Kd = 0.5 uM | 0N5 | C22 H18 N4 O3 | COc1cc2c(c.... |
6 | 4KNX | ic50 = 3.2 uM | 1S9 | C24 H20 N4 O5 | COc1cc2c(c.... |
7 | 4KPZ | - | 1SF | C10 H9 N3 O4 | c1cc(cc(c1.... |
8 | 2V0I | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
9 | 2V0L | - | URI | C9 H12 N2 O6 | C1=CN(C(=O.... |
10 | 2V0J | - | H2U | C9 H15 N2 O9 P | C1CN(C(=O).... |
11 | 4KPX | ic50 = 0.05 uM | 1SE | C19 H14 N4 O5 | c1ccnc(c1).... |
12 | 4KNR | ic50 = 1.8 uM | 1S8 | C29 H24 N4 O3 | COc1cc2c(c.... |
13 | 2VD4 | ic50 = 18 uM | P21 | C24 H31 Cl N2 O2 | COCCCN([C@.... |
14 | 4KQL | ic50 = 0.0017 uM | 1SG | C24 H19 N5 O5 | COc1cc(cc(.... |
15 | 1HV9 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
16 | 2OI6 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
17 | 2OI5 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
18 | 1HM9 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
19 | 1HM8 | - | ACO | C23 H38 N7 O17 P3 S | CC(=O)SCCN.... |
20 | 4AAW | ic50 = 0.5 uM | R84 | C29 H37 N3 O11 S | COc1cc(c(c.... |
21 | 1G97 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
22 | 4AC3 | ic50 = 110 uM | R83 | C22 H29 N3 O5 S | CC(=O)Nc1c.... |
23 | 3DJ4 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
24 | 4G87 | - | UD1 | C17 H27 N3 O17 P2 | CC(=O)N[C@.... |
25 | 6GE9 | Kd = 250 uM | ACO | C23 H38 N7 O17 P3 S | CC(=O)SCCN.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | H2U | 1 | 1 |
2 | BMQ | 0.544118 | 0.969697 |
3 | UMC | 0.542857 | 0.941176 |
4 | U6M | 0.513889 | 0.885714 |
5 | 2OM | 0.5 | 0.955224 |
6 | NUP | 0.493151 | 0.849315 |
7 | JW5 | 0.486486 | 0.9 |
8 | 5BU | 0.486486 | 0.849315 |
9 | U5P | 0.486111 | 0.911765 |
10 | U | 0.486111 | 0.911765 |
11 | S5P | 0.479452 | 0.826667 |
12 | BMP | 0.479452 | 0.873239 |
13 | 5FU | 0.479452 | 0.849315 |
14 | 6AU | 0.467532 | 0.885714 |
15 | FNU | 0.466667 | 0.805195 |
16 | UP6 | 0.465753 | 0.859155 |
17 | O7E | 0.451219 | 0.861111 |
18 | 6CN | 0.448718 | 0.861111 |
19 | CNU | 0.448718 | 0.861111 |
20 | OMP | 0.448718 | 0.885714 |
21 | O7M | 0.444444 | 0.861111 |
22 | 8GM | 0.426829 | 0.78481 |
23 | 16B | 0.423077 | 0.826667 |
24 | 8OP | 0.416667 | 0.826667 |
25 | CAR | 0.415584 | 0.861111 |
26 | C | 0.415584 | 0.861111 |
27 | C5P | 0.415584 | 0.861111 |
28 | TKW | 0.410256 | 0.849315 |
29 | 5HM | 0.4 | 0.815789 |
30 | THU | 0.4 | 0.8 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | CH | 0.9799 |
2 | UMP | 0.9734 |
3 | DUS | 0.9718 |
4 | DU | 0.9629 |
5 | PSU | 0.9606 |
6 | DDN | 0.9552 |
7 | FN5 | 0.9543 |
8 | UFP | 0.9527 |
9 | 5IU | 0.9520 |
10 | BRU | 0.9504 |
11 | DCM | 0.9494 |
12 | DC | 0.9489 |
13 | PFU | 0.9452 |
14 | AIR | 0.9425 |
15 | C2R | 0.9399 |
16 | U4S | 0.9396 |
17 | FDM | 0.9395 |
18 | AMP | 0.9395 |
19 | DOC | 0.9389 |
20 | TMP | 0.9386 |
21 | 5CM | 0.9369 |
22 | AMZ | 0.9274 |
23 | QBT | 0.9265 |
24 | U1S | 0.9252 |
25 | IMP | 0.9239 |
26 | D4M | 0.9238 |
27 | 2DT | 0.9238 |
28 | NIA | 0.9238 |
29 | FMP | 0.9220 |
30 | D5M | 0.9188 |
31 | DA | 0.9186 |
32 | U3S | 0.9176 |
33 | 9L3 | 0.9164 |
34 | NYM | 0.9160 |
35 | 8BR | 0.9146 |
36 | ICR | 0.9134 |
37 | 5HU | 0.9117 |
38 | U2S | 0.9114 |
39 | IRP | 0.9088 |
40 | IRN | 0.9053 |
41 | T3S | 0.9040 |
42 | FAI | 0.8994 |
43 | G | 0.8976 |
44 | 5GP | 0.8974 |
45 | NCN | 0.8973 |
46 | 6MA | 0.8962 |
47 | GAR | 0.8960 |
48 | NMN | 0.8953 |
49 | 71V | 0.8949 |
50 | XMP | 0.8935 |
51 | NEC | 0.8903 |
52 | UDP | 0.8888 |
53 | DG | 0.8886 |
54 | DGP | 0.8881 |
55 | IMU | 0.8877 |
56 | N5O | 0.8846 |
57 | CDP | 0.8816 |
58 | TXS | 0.8809 |
59 | ATM | 0.8794 |
60 | I5A | 0.8764 |
61 | JLN | 0.8763 |
62 | URI | 0.8760 |
63 | CTN | 0.8730 |
64 | PZB | 0.8726 |
65 | MTA | 0.8723 |
66 | Z8B | 0.8710 |
67 | 8OG | 0.8707 |
68 | URD | 0.8683 |
69 | NWQ | 0.8657 |
70 | UUA | 0.8653 |
71 | GEO | 0.8620 |
72 | 6PG | 0.8562 |
73 | TYD | 0.8554 |
74 | DUR | 0.8520 |
This union binding pocket(no: 2) in the query (biounit: 4kql.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4kql.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |