- Navigate
- Expand All | Collapse All
- Receptor | Ligand | View in 3D
- Family: 90% | 70% | 50% | site
- External Links
- |
- Download
- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
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 | Z8B | 1 | 1 |
2 | 5NB | 0.686567 | 0.878378 |
3 | ZNB | 0.666667 | 0.86747 |
4 | 8BR | 0.582278 | 0.8125 |
5 | 5CI | 0.528736 | 0.802469 |
6 | ZAS | 0.5125 | 0.916667 |
7 | 3BH | 0.453333 | 0.789474 |
8 | 5A8 | 0.447368 | 0.809524 |
9 | 5AJ | 0.443478 | 0.8 |
10 | JYK | 0.441558 | 0.69863 |
11 | N8M | 0.439024 | 0.769231 |
12 | JYE | 0.4125 | 0.689189 |
13 | A8M | 0.411111 | 0.717647 |
14 | JXB | 0.402439 | 0.68 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MTI | 0.9545 |
2 | MTM | 0.9543 |
3 | 3DH | 0.9475 |
4 | AMP | 0.9410 |
5 | AOC | 0.9384 |
6 | NEC | 0.9375 |
7 | 8OP | 0.9364 |
8 | MTA | 0.9340 |
9 | A3N | 0.9328 |
10 | LMS | 0.9325 |
11 | SRA | 0.9305 |
12 | EP4 | 0.9302 |
13 | ABM | 0.9297 |
14 | EO7 | 0.9283 |
15 | MCF | 0.9278 |
16 | 5GP | 0.9277 |
17 | G | 0.9277 |
18 | AMP MG | 0.9267 |
19 | XMP | 0.9267 |
20 | 71V | 0.9264 |
21 | 8GM | 0.9255 |
22 | TBN | 0.9246 |
23 | IMP | 0.9245 |
24 | ADN | 0.9240 |
25 | 6RE | 0.9228 |
26 | J7C | 0.9225 |
27 | IMH | 0.9212 |
28 | TAL | 0.9201 |
29 | 5CD | 0.9193 |
30 | 5N5 | 0.9191 |
31 | MTH | 0.9187 |
32 | AS | 0.9187 |
33 | 5FD | 0.9179 |
34 | RAB | 0.9174 |
35 | D5M | 0.9158 |
36 | NOS | 0.9158 |
37 | GMP | 0.9155 |
38 | IMG | 0.9138 |
39 | FMB | 0.9134 |
40 | DGP | 0.9109 |
41 | DG | 0.9109 |
42 | TMP | 0.9107 |
43 | 8OG | 0.9106 |
44 | NWQ | 0.9084 |
45 | Y3J | 0.9082 |
46 | AFX | 0.9080 |
47 | FMC | 0.9076 |
48 | 3D1 | 0.9059 |
49 | 6MA | 0.9050 |
50 | U5P | 0.9047 |
51 | AD3 | 0.9033 |
52 | BMP | 0.9031 |
53 | MDR | 0.9013 |
54 | DBM | 0.8995 |
55 | NWW | 0.8994 |
56 | 5F1 | 0.8976 |
57 | A4D | 0.8971 |
58 | 6CR | 0.8968 |
59 | UP6 | 0.8958 |
60 | 5CM | 0.8958 |
61 | 9DI | 0.8958 |
62 | FMP | 0.8952 |
63 | ARJ | 0.8946 |
64 | UFP | 0.8938 |
65 | 2FA | 0.8932 |
66 | NUP | 0.8929 |
67 | 3AD | 0.8925 |
68 | NOC | 0.8921 |
69 | RFZ | 0.8919 |
70 | 6MD | 0.8915 |
71 | BMQ | 0.8913 |
72 | 5UD | 0.8911 |
73 | S5P | 0.8903 |
74 | PRH | 0.8897 |
75 | RPP | 0.8891 |
76 | HPR | 0.8881 |
77 | HDU | 0.8871 |
78 | MG7 | 0.8848 |
79 | FNU | 0.8839 |
80 | PUR | 0.8838 |
81 | 2FD | 0.8837 |
82 | TKW | 0.8833 |
83 | MTP | 0.8831 |
84 | 5ID | 0.8814 |
85 | 1DA | 0.8813 |
86 | XYA | 0.8809 |
87 | C2R | 0.8797 |
88 | FM2 | 0.8795 |
89 | PSU | 0.8791 |
90 | 3Q0 | 0.8790 |
91 | NMN | 0.8784 |
92 | 8HG | 0.8779 |
93 | GJV | 0.8775 |
94 | NCN | 0.8772 |
95 | QBT | 0.8771 |
96 | 26A | 0.8765 |
97 | NYM | 0.8765 |
98 | CTN | 0.8763 |
99 | 5AD | 0.8760 |
100 | U6M | 0.8758 |
101 | MZR | 0.8744 |
102 | FDM | 0.8737 |
103 | FM1 | 0.8735 |
104 | PFU | 0.8732 |
105 | T3S | 0.8727 |
106 | AMZ | 0.8720 |
107 | H2U | 0.8710 |
108 | FTU | 0.8688 |
109 | GNG | 0.8669 |
110 | 5HU | 0.8667 |
111 | 5I5 | 0.8606 |
112 | HO4 | 0.8606 |
113 | VCE | 0.8601 |
114 | 16B | 0.8596 |
115 | MZP | 0.8586 |
116 | DCF | 0.8575 |
117 | BRU | 0.8575 |
118 | 43J | 0.8551 |
119 | BVP | 0.8548 |
120 | 9HH | 0.8536 |
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 |