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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 6RGD | - | K2W | C24 H29 N11 O7 | c1nc(c2c(n.... |
4 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
5 | 6RC5 | - | JYB | C9 H9 N5 | CCn1c(nc2c.... |
6 | 6RBX | - | JYT | C8 H10 Br N5 O | c1nc(c2c(n.... |
7 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
8 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
9 | 6RBO | - | JXQ | C11 H13 N5 | C#CCCCCn1c.... |
10 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
11 | 6RR2 | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
12 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
13 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
14 | 6RG8 | - | K2K | C19 H21 N11 O3 | c1nc(c2c(n.... |
15 | 6RBV | - | JYE | C8 H9 Br N8 | c1nc(c2c(n.... |
16 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
17 | 6RGB | - | K38 | C23 H27 N11 O7 | c1nc(c2c(n.... |
18 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
19 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
20 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
21 | 6RGC | - | K3H | C24 H29 N11 O7 | CN(CC#Cc1n.... |
22 | 6RBU | - | JYK | C7 H7 Br N8 | c1nc(c2c(n.... |
23 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
24 | 6RBY | - | JYW | C9 H12 Br N5 O | c1nc(c2c(n.... |
25 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
26 | 6RC3 | - | JXW | C8 H10 Cl N5 | Cc1nc2c(nc.... |
27 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
28 | 6RBP | - | JYN | C9 H12 N8 | c1nc(c2c(n.... |
29 | 6RC4 | - | JXZ | C8 H11 N5 O | Cc1nc2c(nc.... |
30 | 6RBS | - | JXT | C10 H10 Br N5 | C#CCCCn1c2.... |
31 | 6RBR | - | JXN | C7 H8 Br N5 | CCn1c2c(c(.... |
32 | 6RG9 | - | K3K | C23 H26 N10 O8 | c1nc(c2c(n.... |
33 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
34 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
35 | 6RGA | - | K3E | C23 H27 N11 O7 | c1nc(c2c(n.... |
36 | 6RBW | - | JXB | C9 H11 Br N8 | c1nc(c2c(n.... |
37 | 6RBQ | - | JYQ | C11 H15 N5 O S | CC(=O)SCCC.... |
38 | 6RBZ | - | JXK | C8 H11 Br N6 | c1nc(c2c(n.... |
39 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
40 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
41 | 6RC2 | - | JY2 | C11 H13 N5 | Cc1nc2c(nc.... |
42 | 6RG7 | - | K2H | C19 H21 N11 O3 | CN(CC#Cc1[.... |
43 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
44 | 6RC6 | - | JY5 | C13 H15 N5 O2 | c1nc(c2c(n.... |
45 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 6RGD | - | K2W | C24 H29 N11 O7 | c1nc(c2c(n.... |
4 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
5 | 6RC5 | - | JYB | C9 H9 N5 | CCn1c(nc2c.... |
6 | 6RBX | - | JYT | C8 H10 Br N5 O | c1nc(c2c(n.... |
7 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
8 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
9 | 6RBO | - | JXQ | C11 H13 N5 | C#CCCCCn1c.... |
10 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
11 | 6RR2 | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
12 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
13 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
14 | 6RG8 | - | K2K | C19 H21 N11 O3 | c1nc(c2c(n.... |
15 | 6RBV | - | JYE | C8 H9 Br N8 | c1nc(c2c(n.... |
16 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
17 | 6RGB | - | K38 | C23 H27 N11 O7 | c1nc(c2c(n.... |
18 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
19 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
20 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
21 | 6RGC | - | K3H | C24 H29 N11 O7 | CN(CC#Cc1n.... |
22 | 6RBU | - | JYK | C7 H7 Br N8 | c1nc(c2c(n.... |
23 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
24 | 6RBY | - | JYW | C9 H12 Br N5 O | c1nc(c2c(n.... |
25 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
26 | 6RC3 | - | JXW | C8 H10 Cl N5 | Cc1nc2c(nc.... |
27 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
28 | 6RBP | - | JYN | C9 H12 N8 | c1nc(c2c(n.... |
29 | 6RC4 | - | JXZ | C8 H11 N5 O | Cc1nc2c(nc.... |
30 | 6RBS | - | JXT | C10 H10 Br N5 | C#CCCCn1c2.... |
31 | 6RBR | - | JXN | C7 H8 Br N5 | CCn1c2c(c(.... |
32 | 6RG9 | - | K3K | C23 H26 N10 O8 | c1nc(c2c(n.... |
33 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
34 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
35 | 6RGA | - | K3E | C23 H27 N11 O7 | c1nc(c2c(n.... |
36 | 6RBW | - | JXB | C9 H11 Br N8 | c1nc(c2c(n.... |
37 | 6RBQ | - | JYQ | C11 H15 N5 O S | CC(=O)SCCC.... |
38 | 6RBZ | - | JXK | C8 H11 Br N6 | c1nc(c2c(n.... |
39 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
40 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
41 | 6RC2 | - | JY2 | C11 H13 N5 | Cc1nc2c(nc.... |
42 | 6RG7 | - | K2H | C19 H21 N11 O3 | CN(CC#Cc1[.... |
43 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
44 | 6RC6 | - | JY5 | C13 H15 N5 O2 | c1nc(c2c(n.... |
45 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | K2W | 1 | 1 |
2 | K38 | 0.810526 | 0.943662 |
3 | K3K | 0.696078 | 0.916667 |
4 | K3H | 0.657143 | 0.905405 |
5 | K2K | 0.625 | 0.971831 |
6 | K3E | 0.62037 | 0.930556 |
7 | A3N | 0.536082 | 0.901408 |
8 | XYA | 0.522727 | 0.859155 |
9 | ADN | 0.522727 | 0.859155 |
10 | RAB | 0.522727 | 0.859155 |
11 | 5N5 | 0.462366 | 0.859155 |
12 | AMP | 0.46 | 0.7375 |
13 | A | 0.46 | 0.7375 |
14 | A4D | 0.457447 | 0.833333 |
15 | 5CD | 0.457447 | 0.794521 |
16 | M2T | 0.453608 | 0.746835 |
17 | ADX | 0.45283 | 0.674157 |
18 | AOC | 0.45098 | 0.861111 |
19 | ADP | 0.447619 | 0.740741 |
20 | QXP | 0.447368 | 0.715909 |
21 | A2D | 0.446602 | 0.7625 |
22 | AN2 | 0.443396 | 0.731707 |
23 | EP4 | 0.443299 | 0.789474 |
24 | GJV | 0.442308 | 0.807692 |
25 | V2G | 0.441441 | 0.729412 |
26 | 6RE | 0.441176 | 0.818182 |
27 | SRA | 0.441176 | 0.702381 |
28 | 3DH | 0.44 | 0.786667 |
29 | CA0 | 0.439252 | 0.722892 |
30 | AU1 | 0.439252 | 0.722892 |
31 | DTA | 0.438776 | 0.8 |
32 | BA3 | 0.438095 | 0.7625 |
33 | ATP | 0.435185 | 0.740741 |
34 | KG4 | 0.435185 | 0.722892 |
35 | HEJ | 0.435185 | 0.740741 |
36 | MTA | 0.434343 | 0.786667 |
37 | AP5 | 0.433962 | 0.7625 |
38 | B4P | 0.433962 | 0.7625 |
39 | ABM | 0.432692 | 0.719512 |
40 | J7C | 0.432692 | 0.828947 |
41 | 45A | 0.432692 | 0.719512 |
42 | LMS | 0.431373 | 0.655556 |
43 | AQP | 0.431193 | 0.740741 |
44 | 5FA | 0.431193 | 0.740741 |
45 | AT4 | 0.429907 | 0.714286 |
46 | S4M | 0.428571 | 0.802469 |
47 | AGS | 0.427273 | 0.705882 |
48 | AMP MG | 0.427184 | 0.746835 |
49 | M33 | 0.425926 | 0.731707 |
50 | MHZ | 0.425926 | 0.792683 |
51 | AP2 | 0.424528 | 0.756098 |
52 | A12 | 0.424528 | 0.756098 |
53 | QXG | 0.423729 | 0.707865 |
54 | ACP | 0.422018 | 0.743902 |
55 | 5X8 | 0.422018 | 0.824324 |
56 | 50T | 0.422018 | 0.731707 |
57 | 5AS | 0.420561 | 0.655914 |
58 | ACQ | 0.419643 | 0.743902 |
59 | ANP | 0.419643 | 0.722892 |
60 | AR6 | 0.418182 | 0.740741 |
61 | APC | 0.418182 | 0.756098 |
62 | APR | 0.418182 | 0.740741 |
63 | PRX | 0.418182 | 0.722892 |
64 | ZAS | 0.417476 | 0.779221 |
65 | SON | 0.416667 | 0.73494 |
66 | TXA | 0.416667 | 0.714286 |
67 | DLL | 0.415254 | 0.731707 |
68 | AD9 | 0.414414 | 0.722892 |
69 | A22 | 0.413793 | 0.753086 |
70 | MAO | 0.411215 | 0.792683 |
71 | G5A | 0.410714 | 0.692308 |
72 | 3BH | 0.410526 | 0.849315 |
73 | OZV | 0.410256 | 0.740741 |
74 | 25A | 0.410256 | 0.740741 |
75 | DSH | 0.409524 | 0.878378 |
76 | 6YZ | 0.408696 | 0.743902 |
77 | S7M | 0.408696 | 0.7875 |
78 | R2V | 0.408333 | 0.696629 |
79 | 3AM | 0.407767 | 0.725 |
80 | T99 | 0.40708 | 0.714286 |
81 | TAT | 0.40708 | 0.714286 |
82 | LSS | 0.40678 | 0.642105 |
83 | ADQ | 0.40678 | 0.765432 |
84 | HQG | 0.405172 | 0.731707 |
85 | 5AD | 0.404255 | 0.736111 |
86 | ADP MG | 0.40367 | 0.7375 |
87 | ADP BEF | 0.40367 | 0.7375 |
88 | 8LE | 0.403509 | 0.686047 |
89 | 5AL | 0.403509 | 0.710843 |
90 | K2H | 0.403361 | 0.864865 |
91 | SA8 | 0.401786 | 0.831169 |
92 | A5D | 0.401786 | 0.8 |
93 | APC MG | 0.401786 | 0.740741 |
94 | RBY | 0.401786 | 0.756098 |
95 | ADV | 0.401786 | 0.756098 |
96 | QA7 | 0.401709 | 0.686047 |
97 | 8X1 | 0.401709 | 0.688172 |
98 | KY5 | 0.401639 | 0.90411 |
99 | OAD | 0.4 | 0.722892 |
100 | ATF | 0.4 | 0.714286 |
101 | A5A | 0.4 | 0.641304 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ZNB | 0.8760 |
This union binding pocket(no: 1) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5dhu.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5dhu.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |