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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 24 families. | |||||
1 | 6VSF | Kd = 2.7 mM | RKY | C13 H14 O5 | c1cc2c(cc1.... |
2 | 6VS6 | - | RKV | C9 H8 N2 O3 | Cn1c(cc(n1.... |
3 | 6NNE | Kd = 2.2 uM | KUP | C13 H16 N4 O2 | COc1ccc(cc.... |
4 | 6VV7 | Kd = 34 uM | RPM | C22 H21 N3 O3 | Cc1ccc2c(c.... |
5 | 6VS9 | Kd = 3.2 mM | RK4 | C13 H17 N O2 | c1cc(cc(c1.... |
6 | 6NNH | - | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
7 | 6VVB | Kd = 0.095 mM | RQ4 | C17 H11 F3 N2 O2 S | Cc1c(cc(c(.... |
8 | 2CIG | Ki = 1 nM | 1DG | C27 H33 N8 O18 P3 | c1cnccc1C(.... |
9 | 1DG8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
10 | 6VSE | Kd = 0.5 mM | 4RG | C14 H12 O3 | c1ccc(cc1).... |
11 | 6NND | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
12 | 6NNI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 1DG5 | Ki = 88 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
14 | 6VS5 | Kd = 641 uM | 9FH | C11 H10 N2 O2 | Cc1c(cnn1c.... |
15 | 6VSG | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
16 | 6VS8 | - | RJY | C7 H9 N O2 S | CCOC(=O)c1.... |
17 | 6NNC | - | LYA | C20 H21 N5 O6 | c1cc(ccc1C.... |
18 | 6VSD | Kd = 0.75 mM | JBB | C12 H10 O2 S2 | c1cc(cc(c1.... |
19 | 6VV6 | Kd = 192 uM | RPJ | C21 H18 F N3 O3 | c1ccc2c(c1.... |
20 | 1DF7 | Ki = 11 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
21 | 5JA3 | ic50 = 173 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
22 | 1DG7 | Ki = 187 nM | WRB | C14 H20 Br N5 O2 | CC1(N=C(N=.... |
23 | 6VV9 | - | RQ1 | C22 H21 N3 O3 | c1ccc(cc1).... |
24 | 4KL9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
25 | 4KNE | Kd = 1.26 uM | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
26 | 4KM2 | Kd = 1.43 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
27 | 4KLX | - | ATR | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
28 | 4KM0 | Kd = 0.91 uM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 15 families. | |||||
1 | 6VSF | Kd = 2.7 mM | RKY | C13 H14 O5 | c1cc2c(cc1.... |
2 | 6VS6 | - | RKV | C9 H8 N2 O3 | Cn1c(cc(n1.... |
3 | 6NNE | Kd = 2.2 uM | KUP | C13 H16 N4 O2 | COc1ccc(cc.... |
4 | 6VV7 | Kd = 34 uM | RPM | C22 H21 N3 O3 | Cc1ccc2c(c.... |
5 | 6VS9 | Kd = 3.2 mM | RK4 | C13 H17 N O2 | c1cc(cc(c1.... |
6 | 6NNH | - | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
7 | 6VVB | Kd = 0.095 mM | RQ4 | C17 H11 F3 N2 O2 S | Cc1c(cc(c(.... |
8 | 2CIG | Ki = 1 nM | 1DG | C27 H33 N8 O18 P3 | c1cnccc1C(.... |
9 | 1DG8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
10 | 6VSE | Kd = 0.5 mM | 4RG | C14 H12 O3 | c1ccc(cc1).... |
11 | 6NND | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
12 | 6NNI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 1DG5 | Ki = 88 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
14 | 6VS5 | Kd = 641 uM | 9FH | C11 H10 N2 O2 | Cc1c(cnn1c.... |
15 | 6VSG | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
16 | 6VS8 | - | RJY | C7 H9 N O2 S | CCOC(=O)c1.... |
17 | 6NNC | - | LYA | C20 H21 N5 O6 | c1cc(ccc1C.... |
18 | 6VSD | Kd = 0.75 mM | JBB | C12 H10 O2 S2 | c1cc(cc(c1.... |
19 | 6VV6 | Kd = 192 uM | RPJ | C21 H18 F N3 O3 | c1ccc2c(c1.... |
20 | 1DF7 | Ki = 11 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
21 | 5JA3 | ic50 = 173 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
22 | 1DG7 | Ki = 187 nM | WRB | C14 H20 Br N5 O2 | CC1(N=C(N=.... |
23 | 6VV9 | - | RQ1 | C22 H21 N3 O3 | c1ccc(cc1).... |
24 | 4KL9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
25 | 4KNE | Kd = 1.26 uM | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
26 | 4KM2 | Kd = 1.43 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
27 | 4KLX | - | ATR | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
28 | 4KM0 | Kd = 0.91 uM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | RKY | 1 | 1 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NAP | 1 | 1 |
2 | NA0 | 0.881356 | 0.986301 |
3 | TAP | 0.872881 | 0.934211 |
4 | NDO | 0.840336 | 0.972603 |
5 | NAD | 0.811966 | 0.986111 |
6 | N01 | 0.733871 | 0.958904 |
7 | NAD IBO | 0.716667 | 0.972222 |
8 | NAD TDB | 0.716667 | 0.972222 |
9 | A3D | 0.712 | 0.972603 |
10 | NBP | 0.707692 | 0.935065 |
11 | NHD | 0.68254 | 0.958904 |
12 | NJP | 0.661417 | 0.972973 |
13 | NFD | 0.658915 | 0.934211 |
14 | DND | 0.619048 | 0.959459 |
15 | AMP NAD | 0.606061 | 0.958904 |
16 | ZID | 0.605839 | 0.972603 |
17 | NAQ | 0.59854 | 0.922078 |
18 | ATR | 0.59292 | 0.917808 |
19 | NAE | 0.591241 | 0.946667 |
20 | NDE | 0.58042 | 0.986301 |
21 | A22 | 0.571429 | 0.958904 |
22 | NAJ | 0.567164 | 0.986111 |
23 | A2R | 0.563025 | 0.932432 |
24 | NDC | 0.561644 | 0.922078 |
25 | NA7 | 0.552846 | 0.907895 |
26 | ODP | 0.551471 | 0.935065 |
27 | A2P | 0.539823 | 0.930556 |
28 | 8ID | 0.537313 | 0.910256 |
29 | NAD BBN | 0.525974 | 0.865854 |
30 | NPW | 0.525547 | 0.8875 |
31 | NZQ | 0.521739 | 0.910256 |
32 | CNA | 0.521739 | 0.959459 |
33 | NAD CJ3 | 0.519231 | 0.835294 |
34 | NDP | 0.514493 | 0.922078 |
35 | PO4 PO4 A A A A PO4 | 0.503937 | 0.930556 |
36 | 1DG | 0.503401 | 0.922078 |
37 | DG1 | 0.503401 | 0.922078 |
38 | TXP | 0.5 | 0.922078 |
39 | NMN AMP PO4 | 0.492958 | 0.921053 |
40 | XNP | 0.492958 | 0.875 |
41 | 25L | 0.492308 | 0.958904 |
42 | 25A | 0.492063 | 0.972222 |
43 | NAD NDT | 0.490909 | 0.747368 |
44 | NMN | 0.486726 | 0.888889 |
45 | NGD | 0.485714 | 0.935065 |
46 | 9JJ | 0.481707 | 0.8875 |
47 | 2AM | 0.477876 | 0.891892 |
48 | NDP DTT | 0.461538 | 0.843373 |
49 | ADP | 0.458333 | 0.945205 |
50 | ADP MG | 0.454545 | 0.944444 |
51 | ADP BEF | 0.454545 | 0.944444 |
52 | A7R | 0.452555 | 0.846154 |
53 | PAP | 0.451613 | 0.931507 |
54 | A2D | 0.445378 | 0.945205 |
55 | AN2 | 0.442623 | 0.932432 |
56 | 7L1 | 0.441558 | 0.777778 |
57 | ADP PO3 | 0.44 | 0.944444 |
58 | AGS | 0.44 | 0.896104 |
59 | ATP MG | 0.44 | 0.944444 |
60 | M33 | 0.439024 | 0.906667 |
61 | AR6 AR6 | 0.438849 | 0.945205 |
62 | BA3 | 0.438017 | 0.945205 |
63 | VO4 ADP | 0.4375 | 0.945946 |
64 | BEF ADP | 0.436508 | 0.918919 |
65 | OAD | 0.43609 | 0.92 |
66 | ADP BMA | 0.43609 | 0.92 |
67 | DQV | 0.435714 | 0.958904 |
68 | HEJ | 0.435484 | 0.945205 |
69 | ATP | 0.435484 | 0.945205 |
70 | OOB | 0.435115 | 0.958904 |
71 | AP5 | 0.434426 | 0.945205 |
72 | B4P | 0.434426 | 0.945205 |
73 | GAP | 0.433071 | 0.92 |
74 | 0WD | 0.432432 | 0.922078 |
75 | 5FA | 0.432 | 0.945205 |
76 | 2A5 | 0.432 | 0.87013 |
77 | AQP | 0.432 | 0.945205 |
78 | AT4 | 0.430894 | 0.907895 |
79 | HQG | 0.430769 | 0.932432 |
80 | 00A | 0.428571 | 0.909091 |
81 | 8LQ | 0.427481 | 0.907895 |
82 | DAL AMP | 0.427481 | 0.932432 |
83 | CA0 | 0.427419 | 0.92 |
84 | ANP MG | 0.426357 | 0.932432 |
85 | ALF ADP | 0.426357 | 0.871795 |
86 | 9X8 | 0.425373 | 0.871795 |
87 | KG4 | 0.424 | 0.92 |
88 | ACP | 0.424 | 0.92 |
89 | NAJ PZO | 0.423841 | 0.897436 |
90 | 9SN | 0.423358 | 0.897436 |
91 | WAQ | 0.422222 | 0.884615 |
92 | ACQ | 0.421875 | 0.92 |
93 | V3L | 0.421875 | 0.945205 |
94 | ADQ | 0.421053 | 0.92 |
95 | AR6 | 0.420635 | 0.918919 |
96 | APR | 0.420635 | 0.918919 |
97 | ATP A | 0.42029 | 0.958333 |
98 | ATP A A A | 0.42029 | 0.958333 |
99 | CO7 | 0.419753 | 0.786517 |
100 | 3OD | 0.419118 | 0.92 |
101 | 1ZZ | 0.419118 | 0.841463 |
102 | DLL | 0.41791 | 0.958904 |
103 | AD9 | 0.417323 | 0.92 |
104 | OVE | 0.416667 | 0.857143 |
105 | NAX | 0.416667 | 0.875 |
106 | QA7 | 0.416667 | 0.896104 |
107 | MYR AMP | 0.416058 | 0.841463 |
108 | AV2 | 0.415385 | 0.868421 |
109 | A3P | 0.414634 | 0.944444 |
110 | NNR | 0.414414 | 0.72973 |
111 | ALF ADP 3PG | 0.413793 | 0.8625 |
112 | OMR | 0.413793 | 0.831325 |
113 | 6YZ | 0.412214 | 0.92 |
114 | ANP | 0.410853 | 0.92 |
115 | A1R | 0.410448 | 0.860759 |
116 | 45A | 0.409836 | 0.893333 |
117 | ABM | 0.409836 | 0.893333 |
118 | AMP | 0.408333 | 0.944444 |
119 | A | 0.408333 | 0.944444 |
120 | SON | 0.408 | 0.933333 |
121 | PPS | 0.407692 | 0.829268 |
122 | 8LE | 0.407692 | 0.896104 |
123 | 5AL | 0.407692 | 0.932432 |
124 | NAI | 0.406897 | 0.909091 |
125 | 7D3 | 0.406504 | 0.857143 |
126 | AMP MG | 0.404959 | 0.930556 |
127 | ADX | 0.404762 | 0.829268 |
128 | ATF | 0.40458 | 0.907895 |
129 | 3UK | 0.404412 | 0.945946 |
130 | AMP DBH | 0.404255 | 0.894737 |
131 | 139 | 0.402685 | 0.875 |
132 | 50T | 0.401575 | 0.906667 |
133 | 8LH | 0.401515 | 0.907895 |
134 | SRP | 0.401515 | 0.907895 |
135 | B5V | 0.40146 | 0.933333 |
136 | 3AM | 0.4 | 0.90411 |
137 | B5M | 0.4 | 0.921053 |
138 | A3R | 0.4 | 0.860759 |
139 | KMQ | 0.4 | 0.883117 |
140 | FA5 | 0.4 | 0.933333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 2JP | 0.9498 |
2 | C0V | 0.9473 |
3 | BXS | 0.9422 |
4 | KU1 | 0.9397 |
5 | PW8 | 0.9368 |
6 | UN9 | 0.9294 |
7 | F91 | 0.9293 |
8 | 4HG | 0.9285 |
9 | WG8 | 0.9213 |
10 | 68C | 0.9194 |
11 | 00G | 0.9185 |
12 | HPK | 0.9185 |
13 | 0LA | 0.9168 |
14 | 35K | 0.9161 |
15 | 0RB | 0.9159 |
16 | WLH | 0.9148 |
17 | 0RY | 0.9148 |
18 | JVD | 0.9069 |
19 | 88S | 0.9057 |
20 | 20D | 0.9056 |
21 | K3T | 0.9055 |
22 | Q92 | 0.9044 |
23 | DFL | 0.9044 |
24 | 0HY | 0.9034 |
25 | SJK | 0.9030 |
26 | Q5M | 0.9029 |
27 | 1R5 | 0.9028 |
28 | OAQ | 0.9022 |
29 | QUB | 0.9015 |
30 | 5ER | 0.9015 |
31 | 14X | 0.9015 |
32 | TVC | 0.9013 |
33 | DE7 | 0.9005 |
34 | DFV | 0.8995 |
35 | HWH | 0.8993 |
36 | G30 | 0.8989 |
37 | 1HP | 0.8977 |
38 | ESJ | 0.8974 |
39 | 1CE | 0.8973 |
40 | 5SJ | 0.8964 |
41 | J1K | 0.8963 |
42 | 39R | 0.8961 |
43 | JP3 | 0.8956 |
44 | ZW2 | 0.8947 |
45 | 14Z | 0.8947 |
46 | NKI | 0.8944 |
47 | BGK | 0.8934 |
48 | MN QAY | 0.8932 |
49 | 6DQ | 0.8924 |
50 | PIQ | 0.8922 |
51 | 5TT | 0.8921 |
52 | NAR | 0.8919 |
53 | TYP | 0.8917 |
54 | RDV | 0.8916 |
55 | ZEA | 0.8913 |
56 | 0MB | 0.8911 |
57 | 1V4 | 0.8909 |
58 | 2JX | 0.8908 |
59 | K4T | 0.8906 |
60 | IXG | 0.8900 |
61 | 5MX | 0.8900 |
62 | YZ9 | 0.8899 |
63 | 4ZF | 0.8898 |
64 | 5M2 | 0.8894 |
65 | FNT | 0.8891 |
66 | ALJ | 0.8888 |
67 | NPS | 0.8885 |
68 | ENY | 0.8883 |
69 | K8Y | 0.8882 |
70 | R4E | 0.8881 |
71 | PJK | 0.8879 |
72 | 108 | 0.8878 |
73 | MQS | 0.8877 |
74 | NEU | 0.8876 |
75 | PMM | 0.8876 |
76 | QTK | 0.8871 |
77 | CX4 | 0.8869 |
78 | 5R9 | 0.8868 |
79 | SYD | 0.8866 |
80 | A63 | 0.8864 |
81 | EYY | 0.8863 |
82 | LIT | 0.8860 |
83 | 5ZM | 0.8859 |
84 | 6BK | 0.8859 |
85 | C09 | 0.8857 |
86 | 856 | 0.8850 |
87 | C4E | 0.8849 |
88 | EMU | 0.8845 |
89 | 100 | 0.8843 |
90 | OQR | 0.8842 |
91 | KWK | 0.8841 |
92 | JFS | 0.8841 |
93 | D1G | 0.8839 |
94 | NAL | 0.8838 |
95 | WDW | 0.8836 |
96 | 7KE | 0.8836 |
97 | NPX | 0.8833 |
98 | LI7 | 0.8832 |
99 | Q2S | 0.8829 |
100 | 6DH | 0.8828 |
101 | WA2 | 0.8825 |
102 | 4KN | 0.8824 |
103 | 4YE | 0.8822 |
104 | 22T | 0.8822 |
105 | IGP | 0.8820 |
106 | OUG | 0.8819 |
107 | KWV | 0.8816 |
108 | PW5 | 0.8815 |
109 | 7EH | 0.8815 |
110 | EYM | 0.8809 |
111 | BZM | 0.8809 |
112 | L07 | 0.8809 |
113 | 4CN | 0.8802 |
114 | 6XR | 0.8801 |
115 | D80 | 0.8801 |
116 | D5F | 0.8799 |
117 | IPL | 0.8798 |
118 | QNM | 0.8797 |
119 | RPN | 0.8795 |
120 | D87 | 0.8793 |
121 | HA6 | 0.8793 |
122 | 1Q4 | 0.8792 |
123 | 0DJ | 0.8792 |
124 | AZY | 0.8790 |
125 | PB2 | 0.8788 |
126 | AP6 | 0.8787 |
127 | H35 | 0.8781 |
128 | 0QV | 0.8781 |
129 | GJE | 0.8778 |
130 | XG1 | 0.8778 |
131 | 3SU | 0.8777 |
132 | AC2 | 0.8776 |
133 | SCE | 0.8773 |
134 | ML1 | 0.8772 |
135 | 52F | 0.8770 |
136 | 6XC | 0.8769 |
137 | MPU | 0.8769 |
138 | A6Z | 0.8769 |
139 | BP5 | 0.8766 |
140 | GJW | 0.8764 |
141 | 5EZ | 0.8763 |
142 | 4AU | 0.8763 |
143 | 9JT | 0.8760 |
144 | Z25 | 0.8760 |
145 | EEK | 0.8759 |
146 | P9L | 0.8759 |
147 | TEF | 0.8759 |
148 | FZ6 | 0.8758 |
149 | HHB | 0.8758 |
150 | 0QA | 0.8757 |
151 | M5A | 0.8757 |
152 | TCT | 0.8756 |
153 | CX5 | 0.8753 |
154 | 0SX | 0.8751 |
155 | M62 | 0.8747 |
156 | 0DF | 0.8745 |
157 | MQR | 0.8743 |
158 | A05 | 0.8743 |
159 | OUA | 0.8743 |
160 | IJ4 | 0.8741 |
161 | TMP | 0.8739 |
162 | NY4 | 0.8733 |
163 | T21 | 0.8732 |
164 | 109 | 0.8731 |
165 | CHV | 0.8729 |
166 | 2QU | 0.8728 |
167 | F21 | 0.8725 |
168 | JCL | 0.8724 |
169 | 0J2 | 0.8723 |
170 | TRP | 0.8721 |
171 | EYJ | 0.8718 |
172 | RYY | 0.8718 |
173 | 2L2 | 0.8717 |
174 | B4L | 0.8716 |
175 | 797 | 0.8713 |
176 | 1AJ | 0.8712 |
177 | 2L1 | 0.8708 |
178 | 3CX | 0.8707 |
179 | JP8 | 0.8705 |
180 | B5A | 0.8705 |
181 | NEO | 0.8700 |
182 | 1OT | 0.8700 |
183 | DDC | 0.8696 |
184 | HGK | 0.8694 |
185 | 7PS | 0.8693 |
186 | RZ0 | 0.8692 |
187 | 6U5 | 0.8691 |
188 | 0XR | 0.8691 |
189 | 7PJ | 0.8687 |
190 | S0A | 0.8685 |
191 | LVB | 0.8681 |
192 | 7ZO | 0.8678 |
193 | NVS | 0.8671 |
194 | OT4 | 0.8670 |
195 | 41L | 0.8666 |
196 | K7H | 0.8666 |
197 | GVI | 0.8664 |
198 | 0HZ | 0.8664 |
199 | GHQ | 0.8663 |
200 | BIO | 0.8661 |
201 | RYJ | 0.8659 |
202 | H4B | 0.8659 |
203 | JTF | 0.8653 |
204 | HKK | 0.8646 |
205 | SNV | 0.8646 |
206 | 5KN | 0.8645 |
207 | L02 | 0.8641 |
208 | 536 | 0.8640 |
209 | HPX | 0.8640 |
210 | 3N0 | 0.8638 |
211 | SVG | 0.8635 |
212 | A8D | 0.8634 |
213 | JWW | 0.8632 |
214 | JF5 | 0.8631 |
215 | DOC | 0.8627 |
216 | 5F1 | 0.8626 |
217 | 20P | 0.8624 |
218 | NXB | 0.8623 |
219 | 68Y | 0.8621 |
220 | 3WK | 0.8621 |
221 | ADL | 0.8619 |
222 | BUX | 0.8616 |
223 | 8Y7 | 0.8616 |
224 | T5J | 0.8614 |
225 | 2OX | 0.8613 |
226 | JYN | 0.8612 |
227 | 2UD | 0.8609 |
228 | HDI | 0.8607 |
229 | PFT | 0.8607 |
230 | EXP | 0.8606 |
231 | CHJ | 0.8606 |
232 | MKN | 0.8597 |
233 | TRP GLY | 0.8596 |
234 | ENN | 0.8594 |
235 | XYP XYP | 0.8592 |
236 | 7L4 | 0.8592 |
237 | BMC | 0.8591 |
238 | JGY | 0.8590 |
239 | 1XS | 0.8584 |
240 | G8V | 0.8579 |
241 | ZIP | 0.8578 |
242 | 14N | 0.8577 |
243 | PNX | 0.8571 |
244 | 2QV | 0.8569 |
245 | 9ME | 0.8562 |
246 | LR2 | 0.8559 |
247 | SNJ | 0.8552 |
248 | EUH | 0.8552 |
249 | 13F | 0.8547 |
250 | PTB | 0.8537 |
251 | O9Q | 0.8532 |
252 | IMH | 0.8527 |
253 | 9PP | 0.8509 |