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- 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 10 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
26 | 6LOZ | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
27 | 6LP0 | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
28 | 6LOY | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
29 | 1MRH | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
30 | 6LOQ | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
31 | 6LOV | - | 4UO | C10 H12 N4 O6 | c1nc2c(n1[.... |
32 | 1MRG | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
33 | 6LOR | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
34 | 3KU0 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
35 | 2QET | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
36 | 1LPC | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
37 | 1GIU | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
38 | 1MRK | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
39 | 1QD2 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
40 | 1TCS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
41 | 1MRJ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
42 | 1NLI | Kd = 260 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
43 | 1GIS | - | DA | C10 H14 N5 O6 P | c1nc(c2c(n.... |
44 | 1AHB | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
45 | 1AHA | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
46 | 3N1N | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
47 | 3V2K | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
48 | 3RL9 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
49 | 3SJ6 | - | RIP | C5 H10 O5 | C1[C@H]([C.... |
50 | 3U6Z | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
51 | 1J1S | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
52 | 1D6A | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
53 | 1QCJ | - | APT | C14 H13 N6 O3 | c1cc(ccc1C.... |
54 | 1QCI | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
55 | 3LE7 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
56 | 5Z3J | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
57 | 5Z3I | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
58 | 3HIW | Ki = 3.9 nM | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
59 | 3HIV | Ki = 7.5 nM | TXN | C37 H52 N15 O20 P3 | CO[C@@H]1[.... |
60 | 3HIT | Ki = 6.4 nM | DYN | C30 H47 N10 O17 P3 | CO[C@@H]1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BMA | 1 | 1 |
2 | MAN | 1 | 1 |
3 | BGC GAL | 1 | 1 |
4 | WOO | 1 | 1 |
5 | GLC GLC | 1 | 1 |
6 | GXL | 1 | 1 |
7 | GLA | 1 | 1 |
8 | GAL GAL | 1 | 1 |
9 | ALL | 1 | 1 |
10 | GAL | 1 | 1 |
11 | BGC | 1 | 1 |
12 | GLC | 1 | 1 |
13 | GIV | 1 | 1 |
14 | FUB | 0.653846 | 0.866667 |
15 | BDR | 0.653846 | 0.866667 |
16 | 32O | 0.653846 | 0.866667 |
17 | AHR | 0.653846 | 0.866667 |
18 | Z6J | 0.653846 | 0.866667 |
19 | RIB | 0.653846 | 0.866667 |
20 | BGC GLC GLC GLC GLC GLC | 0.488889 | 0.848485 |
21 | BGC GLC GLC GLC GLC | 0.488889 | 0.848485 |
22 | EMZ | 0.472222 | 0.794118 |
23 | M6P | 0.461538 | 0.675 |
24 | BGP | 0.461538 | 0.675 |
25 | BG6 | 0.461538 | 0.675 |
26 | G6P | 0.461538 | 0.675 |
27 | M6D | 0.461538 | 0.675 |
28 | A6P | 0.461538 | 0.675 |
29 | 2H5 | 0.457143 | 0.875 |
30 | X6X | 0.457143 | 0.777778 |
31 | GCS | 0.457143 | 0.777778 |
32 | SHG | 0.457143 | 0.875 |
33 | 1GN | 0.457143 | 0.777778 |
34 | 95Z | 0.457143 | 0.777778 |
35 | G2F | 0.457143 | 0.875 |
36 | GAF | 0.457143 | 0.875 |
37 | G3F | 0.457143 | 0.875 |
38 | 2FG | 0.457143 | 0.875 |
39 | PA1 | 0.457143 | 0.777778 |
40 | GAL GLA | 0.454545 | 0.848485 |
41 | SGC BGC | 0.444444 | 0.8 |
42 | 3MG | 0.444444 | 0.875 |
43 | ZB1 | 0.444444 | 0.875 |
44 | YIO | 0.441176 | 0.870968 |
45 | 2GS | 0.432432 | 0.875 |
46 | AHR AHR | 0.428571 | 0.764706 |
47 | GLF | 0.428571 | 0.84375 |
48 | FUC GAL | 0.416667 | 0.848485 |
49 | GLC GLC GLC GLC BGC GLC GLC | 0.416667 | 0.848485 |
50 | MAN BMA BMA BMA BMA BMA BMA | 0.416667 | 0.848485 |
51 | BGC BGC BGC BGC BGC BGC BGC BGC BGC | 0.416667 | 0.848485 |
52 | BGC BGC BGC | 0.408163 | 0.848485 |
53 | BGC BGC BGC BGC BGC | 0.408163 | 0.848485 |
54 | SGC SGC BGC | 0.408163 | 0.8 |
55 | GLC BGC BGC BGC | 0.408163 | 0.848485 |
56 | BGC BGC BGC BGC BGC BGC | 0.408163 | 0.848485 |
57 | BGC BGC BGC BGC BGC BGC BGC | 0.408163 | 0.848485 |
58 | YIO GAL | 0.405405 | 0.771429 |
59 | NGA | 0.404762 | 0.7 |
60 | HSQ | 0.404762 | 0.7 |
61 | BM3 | 0.404762 | 0.7 |
62 | NDG | 0.404762 | 0.7 |
63 | A2G | 0.404762 | 0.7 |
64 | NAG | 0.404762 | 0.7 |
65 | AHR AHR AHR AHR AHR | 0.4 | 0.764706 |
66 | AHR AHR AHR AHR | 0.4 | 0.764706 |
67 | AHR AHR AHR AHR AHR AHR | 0.4 | 0.764706 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BGC GLC | 0.9998 |
2 | GLC BGC | 0.9998 |
3 | BGC BGC | 0.9995 |
4 | SHG BGC | 0.9950 |
5 | NOJ GLC | 0.9866 |
6 | TW7 GLC | 0.9819 |
7 | ABL | 0.9809 |
8 | RR7 GLC | 0.9769 |
9 | MAN GLC | 0.9758 |
10 | GLF B8D | 0.9725 |
11 | BGC Z9D | 0.9701 |
12 | BMA BGC | 0.9681 |
13 | VDM | 0.9677 |
14 | GDQ GLC | 0.9660 |
15 | GLC GLA | 0.9620 |
16 | MA1 GLC | 0.9606 |
17 | BDF GLC | 0.9563 |
18 | GCS GCS | 0.9561 |
19 | GLC IFM | 0.9533 |
20 | GLC DMJ | 0.9533 |
21 | GLC 7LQ | 0.9524 |
22 | 9MR | 0.9514 |
23 | BGC GLA | 0.9512 |
24 | PA1 GCS | 0.9485 |
25 | RZM | 0.9455 |
26 | GLC GAL | 0.9449 |
27 | FRU GLC | 0.9443 |
28 | 7D1 MAN | 0.9427 |
29 | BMA GAL | 0.9409 |
30 | SGC GLC | 0.9403 |
31 | IFM MAN | 0.9398 |
32 | MYG | 0.9392 |
33 | MAN IFM | 0.9389 |
34 | BGC OXZ | 0.9373 |
35 | BMA MAN | 0.9361 |
36 | DMJ MAN | 0.9357 |
37 | DGO Z61 | 0.9338 |
38 | MAN G63 | 0.9335 |
39 | DGO MAN | 0.9332 |
40 | MAN MNM | 0.9332 |
41 | MAN MAN | 0.9325 |
42 | MMA MAN | 0.9313 |
43 | BMA GLA | 0.9307 |
44 | IDC | 0.9300 |
45 | IFM BGC | 0.9298 |
46 | IFM BMA | 0.9239 |
47 | Z9N GLC | 0.9205 |
48 | GLA GLA | 0.9196 |
49 | ZEL MAN | 0.9192 |
50 | XYP GCU | 0.9176 |
51 | BMA BMA | 0.9164 |
52 | 3CU GLC | 0.9110 |
53 | GLC EDO GLC | 0.9109 |
54 | ISX | 0.9090 |
55 | MBG GLA | 0.9090 |
56 | BQZ | 0.9079 |
57 | NOJ BGC | 0.9076 |
58 | OTU | 0.9075 |
59 | RAM GAD | 0.9073 |
60 | XMM | 0.9058 |
61 | MAN BMA | 0.9057 |
62 | GCU BGC | 0.9050 |
63 | MA3 MA2 | 0.9031 |
64 | BEM BEM | 0.9025 |
65 | D2M | 0.9015 |
66 | 145 | 0.8995 |
67 | 7K2 | 0.8994 |
68 | BMA IFM | 0.8992 |
69 | FRU GAL | 0.8991 |
70 | BEM LGU | 0.8977 |
71 | IXM | 0.8972 |
72 | MHD GAL | 0.8955 |
73 | Z5L MAN | 0.8946 |
74 | NKH | 0.8934 |
75 | LG9 GLC | 0.8924 |
76 | XYP XYP | 0.8911 |
77 | GLC FRU | 0.8902 |
78 | GLC G6P | 0.8884 |
79 | MVL BMA | 0.8878 |
80 | GLO BGC | 0.8878 |
81 | ADA ADA | 0.8876 |
82 | MSX MAN | 0.8872 |
83 | GAL FUC | 0.8837 |
84 | GAA | 0.8830 |
85 | FEQ | 0.8815 |
86 | EGA GLA | 0.8808 |
87 | GLA BEZ | 0.8808 |
88 | GTR AQA | 0.8806 |
89 | GPM GLC | 0.8798 |
90 | DSQ | 0.8794 |
91 | TTZ | 0.8780 |
92 | DTK | 0.8775 |
93 | 6EN | 0.8773 |
94 | PNA | 0.8756 |
95 | NQK | 0.8729 |
96 | AHR FUB | 0.8724 |
97 | QRP | 0.8720 |
98 | 683 | 0.8717 |
99 | XYS XYS | 0.8713 |
100 | QUE | 0.8699 |
101 | 4P8 | 0.8697 |
102 | TOP | 0.8693 |
103 | JMS | 0.8692 |
104 | GTR ADA | 0.8684 |
105 | IW1 | 0.8683 |
106 | SDT | 0.8682 |
107 | NQE | 0.8678 |
108 | FHI | 0.8678 |
109 | FUB FUB | 0.8667 |
110 | PNW | 0.8665 |
111 | BNY | 0.8663 |
112 | 2AX | 0.8660 |
113 | IPD MAN | 0.8655 |
114 | ZT2 | 0.8651 |
115 | 1FL | 0.8650 |
116 | NE1 | 0.8648 |
117 | 581 | 0.8637 |
118 | 64I | 0.8635 |
119 | DIF | 0.8634 |
120 | A7M | 0.8603 |
121 | XTS | 0.8598 |
122 | GS1 GS1 | 0.8593 |
123 | 041 | 0.8588 |
124 | 6J3 | 0.8583 |
125 | BRY | 0.8579 |
126 | EZB | 0.8578 |
127 | AD3 | 0.8576 |
128 | 4GU | 0.8571 |
129 | CC6 | 0.8570 |
130 | BWG | 0.8568 |
131 | IW6 | 0.8568 |
132 | 6BK | 0.8562 |
133 | SMI | 0.8559 |
134 | DY9 | 0.8555 |
135 | 17C | 0.8553 |
136 | Q7U | 0.8547 |
137 | 3CA | 0.8521 |