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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4ASJ | Kd = 0.028 uM | N6A | C18 H18 N4 O4 S | CN(C1=C(N(.... |
2 | 1G1L | - | DAU | C16 H26 N2 O16 P2 | CC1=CN(C(=.... |
3 | 4B42 | - | 942 | C16 H20 N4 O3 | CCCCN1C(=C.... |
4 | 4B4G | ic50 = 0.175 uM | KKT | C16 H22 N4 O4 S | CCCCS(=O)(.... |
5 | 4B4B | - | GJB | C12 H12 N2 O3 | c1ccc(cc1).... |
6 | 4B4M | ic50 = 0.205 uM | JWT | C18 H17 F N4 O4 S | CN(C1=C(N(.... |
7 | 3ZLK | ic50 = 1.32 uM | Y46 | C17 H16 N4 O4 S | c1ccc(cc1).... |
8 | 4B2W | - | BZ0 | C18 H16 N4 O3 | c1ccc(cc1).... |
9 | 1G0R | - | THM | C10 H14 N2 O5 | CC1=CN(C(=.... |
10 | 4ARW | Kd = 0.074 uM | HNR | C15 H20 N4 O4 S | CCCCN1C(=C.... |
11 | 3ZLL | Kd = 0.395 uM | 4WF | C11 H11 N3 O3 | c1ccc(cc1).... |
12 | 4B5B | ic50 = 0.387 uM | BBE | C19 H20 N4 O4 S | Cc1cccc(c1.... |
13 | 4ASY | - | N5Y | C19 H18 N4 O3 | CN(C1=C(N(.... |
14 | 1FXO | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
15 | 4B3U | ic50 = 4.7 uM | NWL | C13 H16 N4 O2 | CCNC1=C(N(.... |
16 | 4B2X | - | NIQ | C13 H22 N4 O2 | CCCCN1C(=C.... |
17 | 1IIM | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
18 | 1IIN | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
19 | 1MP3 | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
20 | 1MP4 | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
21 | 3PKQ | - | DGT | C10 H16 N5 O13 P3 | c1nc2c(n1[.... |
22 | 6B5E | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
23 | 6B5K | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
24 | 1LVW | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4ASJ | Kd = 0.028 uM | N6A | C18 H18 N4 O4 S | CN(C1=C(N(.... |
2 | 1G1L | - | DAU | C16 H26 N2 O16 P2 | CC1=CN(C(=.... |
3 | 4B42 | - | 942 | C16 H20 N4 O3 | CCCCN1C(=C.... |
4 | 4B4G | ic50 = 0.175 uM | KKT | C16 H22 N4 O4 S | CCCCS(=O)(.... |
5 | 4B4B | - | GJB | C12 H12 N2 O3 | c1ccc(cc1).... |
6 | 4B4M | ic50 = 0.205 uM | JWT | C18 H17 F N4 O4 S | CN(C1=C(N(.... |
7 | 3ZLK | ic50 = 1.32 uM | Y46 | C17 H16 N4 O4 S | c1ccc(cc1).... |
8 | 4B2W | - | BZ0 | C18 H16 N4 O3 | c1ccc(cc1).... |
9 | 1G0R | - | THM | C10 H14 N2 O5 | CC1=CN(C(=.... |
10 | 4ARW | Kd = 0.074 uM | HNR | C15 H20 N4 O4 S | CCCCN1C(=C.... |
11 | 3ZLL | Kd = 0.395 uM | 4WF | C11 H11 N3 O3 | c1ccc(cc1).... |
12 | 4B5B | ic50 = 0.387 uM | BBE | C19 H20 N4 O4 S | Cc1cccc(c1.... |
13 | 4ASY | - | N5Y | C19 H18 N4 O3 | CN(C1=C(N(.... |
14 | 1FXO | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
15 | 4B3U | ic50 = 4.7 uM | NWL | C13 H16 N4 O2 | CCNC1=C(N(.... |
16 | 4B2X | - | NIQ | C13 H22 N4 O2 | CCCCN1C(=C.... |
17 | 1IIM | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
18 | 1IIN | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
19 | 1MP3 | - | TTP | C10 H17 N2 O14 P3 | CC1=CN(C(=.... |
20 | 1MP4 | - | UPG | C15 H24 N2 O17 P2 | C1=CN(C(=O.... |
21 | 3PKQ | - | DGT | C10 H16 N5 O13 P3 | c1nc2c(n1[.... |
22 | 6B5E | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
23 | 6B5K | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
24 | 1LVW | - | TYD | C10 H16 N2 O11 P2 | CC1=CN(C(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DGT | 1 | 1 |
2 | DGI | 0.897436 | 1 |
3 | DGP | 0.775 | 0.986842 |
4 | DG | 0.775 | 0.986842 |
5 | GH3 | 0.673913 | 0.948052 |
6 | GTP | 0.659341 | 0.923077 |
7 | 0O2 | 0.622449 | 0.935065 |
8 | CGP | 0.6 | 0.914634 |
9 | GP3 | 0.597826 | 0.9 |
10 | GDP | 0.591398 | 0.923077 |
11 | GSP | 0.561224 | 0.878049 |
12 | G3D | 0.561224 | 0.935065 |
13 | DTP | 0.557895 | 0.909091 |
14 | HF7 | 0.556701 | 0.897436 |
15 | GAV | 0.55 | 0.888889 |
16 | G4P | 0.55 | 0.935065 |
17 | GNH | 0.536082 | 0.911392 |
18 | G1R | 0.535354 | 0.911392 |
19 | G2R | 0.533981 | 0.961538 |
20 | 9GM | 0.53 | 0.9 |
21 | GNP | 0.53 | 0.9 |
22 | G | 0.521277 | 0.910256 |
23 | 5GP | 0.521277 | 0.910256 |
24 | GCP | 0.52 | 0.924051 |
25 | GPX | 0.514563 | 0.922078 |
26 | GPD | 0.513514 | 0.902439 |
27 | G5P | 0.509091 | 0.9 |
28 | GTG | 0.504587 | 0.86747 |
29 | G2P | 0.5 | 0.936709 |
30 | G3A | 0.5 | 0.9 |
31 | GKE | 0.495413 | 0.888889 |
32 | GDD | 0.495413 | 0.888889 |
33 | GDC | 0.495413 | 0.888889 |
34 | GMV | 0.49505 | 0.9 |
35 | DI | 0.494737 | 0.960526 |
36 | 6CK | 0.486486 | 0.86747 |
37 | DAT | 0.484536 | 0.909091 |
38 | Y9Z | 0.481818 | 0.880952 |
39 | GP2 | 0.48 | 0.936709 |
40 | JB2 | 0.477876 | 0.888889 |
41 | GFB | 0.477477 | 0.888889 |
42 | GDR | 0.477477 | 0.888889 |
43 | QBQ | 0.475248 | 0.910256 |
44 | GPG | 0.472222 | 0.888889 |
45 | 2GP | 0.46875 | 0.935065 |
46 | 3GP | 0.46875 | 0.897436 |
47 | ALF 5GP | 0.466019 | 0.823529 |
48 | GKD | 0.464912 | 0.888889 |
49 | BGO | 0.462185 | 0.878049 |
50 | 8DG | 0.461538 | 0.857143 |
51 | GDP BEF | 0.461538 | 0.864198 |
52 | GDX | 0.46087 | 0.9 |
53 | P2G | 0.459184 | 0.860759 |
54 | GTP MG | 0.457143 | 0.886076 |
55 | MGP | 0.456311 | 0.888889 |
56 | JB3 | 0.453782 | 0.878049 |
57 | GDP ALF | 0.453704 | 0.823529 |
58 | 6G0 | 0.451923 | 0.888889 |
59 | CAG | 0.451613 | 0.818182 |
60 | GMP | 0.450549 | 0.810127 |
61 | P1G | 0.45 | 0.873418 |
62 | NGD | 0.45 | 0.888889 |
63 | YGP | 0.446429 | 0.835294 |
64 | 3PD UM3 | 0.446281 | 0.86747 |
65 | G1G | 0.444444 | 0.857143 |
66 | GDP AF3 | 0.440367 | 0.823529 |
67 | F6G | 0.44 | 0.8375 |
68 | N5P | 0.439252 | 0.75 |
69 | DUT | 0.438776 | 0.7875 |
70 | 01G | 0.433628 | 0.903614 |
71 | C1Z | 0.432432 | 0.935065 |
72 | TPG | 0.430769 | 0.782609 |
73 | DCP | 0.43 | 0.848101 |
74 | CF2 | 0.428571 | 0.802326 |
75 | GGM | 0.427419 | 0.857143 |
76 | 2MD | 0.427419 | 0.827586 |
77 | U2G | 0.42623 | 0.86747 |
78 | CZF | 0.423077 | 0.860759 |
79 | CG2 | 0.419355 | 0.86747 |
80 | KB7 | 0.419048 | 0.785714 |
81 | MGD | 0.417323 | 0.827586 |
82 | TTP | 0.415842 | 0.759036 |
83 | MD1 | 0.415385 | 0.848837 |
84 | PGD | 0.415385 | 0.857143 |
85 | FEG | 0.414634 | 0.858824 |
86 | ZGP | 0.41129 | 0.848837 |
87 | 3AT | 0.409524 | 0.871795 |
88 | DDS | 0.409524 | 0.858974 |
89 | DBG | 0.409091 | 0.878049 |
90 | 3ZE | 0.407767 | 0.886076 |
91 | 6U4 | 0.407407 | 0.853659 |
92 | GDP 7MG | 0.40678 | 0.843373 |
93 | GPC | 0.40625 | 0.816092 |
94 | 523 | 0.403846 | 0.788235 |
95 | SGP | 0.401961 | 0.807229 |
96 | 7D4 | 0.401961 | 0.814815 |
97 | AGO | 0.401575 | 0.86747 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HDV | 0.9878 |
2 | DZ4 | 0.9790 |
3 | JSQ | 0.9693 |
4 | HFD | 0.9578 |
5 | HEJ | 0.9531 |
6 | ANP | 0.9413 |
7 | AGS | 0.9355 |
8 | ATP | 0.9177 |
9 | ACP | 0.9114 |
10 | ADP BEF | 0.9102 |
11 | ADP ALF | 0.9081 |
12 | MGT | 0.9047 |
13 | HF4 | 0.9026 |
14 | APC | 0.9014 |
15 | ALF ADP | 0.8890 |
16 | 2KH | 0.8809 |
17 | UTP | 0.8773 |
18 | 8GD | 0.8707 |
19 | ADP | 0.8685 |
20 | SAM | 0.8665 |
21 | 8QN | 0.8658 |
22 | CTP | 0.8611 |
23 | BEF ADP | 0.8591 |
24 | IDP | 0.8537 |
This union binding pocket(no: 1) in the query (biounit: 1iim.bio1) has 37 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1iim.bio1) has 37 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 1iim.bio1) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 1iim.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 1iim.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 7) in the query (biounit: 1iim.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 8) in the query (biounit: 1iim.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |