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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1331 families. | |||||
1 | 4XT8 | ic50 = 0.28 uM | TMQ | C19 H24 N5 O3 | Cc1c(ccc2c.... |
2 | 4XT4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
3 | 4XT7 | ic50 = 93.5 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
4 | 4XT6 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
5 | 4XT5 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
6 | 4XRB | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 4XT8 | ic50 = 0.28 uM | TMQ | C19 H24 N5 O3 | Cc1c(ccc2c.... |
2 | 4XT4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
3 | 4XT7 | ic50 = 93.5 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
4 | 4XT6 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
5 | 4XT5 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
6 | 4XRB | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
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 | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | TOP | 1 | 1 |
2 | KUP | 0.607143 | 0.93617 |
3 | DH3 | 0.540541 | 0.807018 |
4 | MUJ | 0.492754 | 0.918367 |
5 | 31I | 0.421053 | 0.730159 |
6 | XCF | 0.417722 | 0.886792 |
7 | I2H | 0.417722 | 0.886792 |
8 | R0Y | 0.416667 | 0.707692 |
9 | OWM | 0.416667 | 0.707692 |
10 | OWS | 0.401961 | 0.730159 |
11 | 53I | 0.4 | 0.707692 |
12 | 53J | 0.4 | 0.707692 |
13 | RAR | 0.4 | 0.69697 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 4P8 | 0.9347 |
2 | LI4 | 0.9250 |
3 | LVE | 0.9203 |
4 | KTM | 0.9186 |
5 | 5AV | 0.9175 |
6 | TCW | 0.9175 |
7 | ON1 | 0.9144 |
8 | NOJ BGC | 0.9129 |
9 | QC1 | 0.9083 |
10 | 1OX | 0.9073 |
11 | INI | 0.9055 |
12 | DGO Z61 | 0.9050 |
13 | 4VT | 0.9049 |
14 | AEY | 0.9046 |
15 | P1Y | 0.9034 |
16 | PU2 | 0.9022 |
17 | JE7 | 0.9013 |
18 | MG7 | 0.9008 |
19 | LJ4 | 0.8980 |
20 | DS8 | 0.8946 |
21 | Q11 | 0.8937 |
22 | 6LW AHR | 0.8935 |
23 | CJZ | 0.8928 |
24 | TYP | 0.8921 |
25 | 0RU | 0.8920 |
26 | 4JV | 0.8920 |
27 | F9W | 0.8919 |
28 | E3Y | 0.8918 |
29 | 4Y2 | 0.8913 |
30 | AHR AHR | 0.8909 |
31 | DE7 | 0.8908 |
32 | GLC GLA | 0.8900 |
33 | E44 | 0.8889 |
34 | EMU | 0.8883 |
35 | 1Q4 | 0.8883 |
36 | 6XC | 0.8862 |
37 | 50Q | 0.8857 |
38 | F0C | 0.8850 |
39 | M23 | 0.8848 |
40 | 7XX | 0.8848 |
41 | 6UW | 0.8847 |
42 | QRP | 0.8845 |
43 | BK1 | 0.8845 |
44 | D2M | 0.8842 |
45 | 4L2 | 0.8840 |
46 | S0I | 0.8839 |
47 | GLC IFM | 0.8837 |
48 | Z2T | 0.8833 |
49 | EDG AHR | 0.8830 |
50 | HO4 | 0.8829 |
51 | A4V | 0.8827 |
52 | GMP | 0.8826 |
53 | C5Q | 0.8826 |
54 | LVB | 0.8821 |
55 | 5ID | 0.8821 |
56 | MGI | 0.8815 |
57 | HA6 | 0.8815 |
58 | 89U | 0.8810 |
59 | 12R | 0.8809 |
60 | 2FA | 0.8807 |
61 | 69K | 0.8803 |
62 | I0D | 0.8803 |
63 | BC3 | 0.8802 |
64 | C3G | 0.8798 |
65 | AX4 | 0.8797 |
66 | SCE | 0.8796 |
67 | 27M | 0.8794 |
68 | WCU | 0.8793 |
69 | PCG | 0.8786 |
70 | IMK | 0.8786 |
71 | M0Y | 0.8786 |
72 | 8MF | 0.8784 |
73 | 94M | 0.8778 |
74 | QRQ | 0.8766 |
75 | XYP XIM | 0.8762 |
76 | FVV | 0.8760 |
77 | 5R9 | 0.8754 |
78 | XYP XYP | 0.8745 |
79 | 5F7 | 0.8743 |
80 | GLC BGC | 0.8742 |
81 | 43F | 0.8737 |
82 | 35G | 0.8734 |
83 | 2H4 | 0.8731 |
84 | GLA BEZ | 0.8731 |
85 | JA3 | 0.8728 |
86 | XYS XYS | 0.8725 |
87 | TQ4 | 0.8715 |
88 | 7WD | 0.8714 |
89 | CMP | 0.8711 |
90 | FGQ | 0.8710 |
91 | FYJ | 0.8709 |
92 | XDH | 0.8706 |
93 | HAJ | 0.8694 |
94 | GLA GAL | 0.8694 |
95 | ADN | 0.8694 |
96 | YX0 | 0.8694 |
97 | 147 | 0.8693 |
98 | GLC GLC | 0.8693 |
99 | MAN IFM | 0.8686 |
100 | 1TD | 0.8683 |
101 | XYP XYS | 0.8681 |
102 | GLC 7LQ | 0.8678 |
103 | 9W7 | 0.8677 |
104 | GDQ GLC | 0.8677 |
105 | IWH | 0.8675 |
106 | BGC BGC | 0.8673 |
107 | FLF | 0.8670 |
108 | 2L2 | 0.8668 |
109 | BGC GLC | 0.8668 |
110 | 6SZ | 0.8667 |
111 | 3N3 | 0.8667 |
112 | 7W7 | 0.8664 |
113 | EZB | 0.8662 |
114 | GAT | 0.8658 |
115 | 4EU | 0.8657 |
116 | 3AK | 0.8655 |
117 | AJ6 | 0.8650 |
118 | BIE | 0.8648 |
119 | VIB | 0.8646 |
120 | 7VF | 0.8646 |
121 | 5I5 | 0.8645 |
122 | D5F | 0.8644 |
123 | IM4 | 0.8644 |
124 | NIP | 0.8640 |
125 | T62 | 0.8635 |
126 | 53X | 0.8633 |
127 | AX8 | 0.8631 |
128 | YUG | 0.8630 |
129 | BMA GLA | 0.8630 |
130 | DX6 | 0.8625 |
131 | NXB | 0.8624 |
132 | LOX XYP | 0.8623 |
133 | ZT2 | 0.8620 |
134 | 4KN | 0.8619 |
135 | FL9 | 0.8618 |
136 | KS5 | 0.8617 |
137 | WL3 | 0.8616 |
138 | TCL | 0.8613 |
139 | LRT | 0.8609 |
140 | 6BD | 0.8604 |
141 | 1JF | 0.8602 |
142 | N22 | 0.8602 |
143 | 6SW | 0.8596 |
144 | XDI | 0.8591 |
145 | PFT | 0.8590 |
146 | CHJ | 0.8582 |
147 | DZ1 | 0.8571 |
148 | RNK | 0.8570 |
149 | D2S | 0.8565 |
150 | HZ8 | 0.8563 |
151 | 340 | 0.8555 |
152 | EUN | 0.8547 |
153 | QTS | 0.8543 |
154 | 51P | 0.8538 |
155 | SP1 | 0.8535 |
156 | IKY | 0.8529 |
157 | 9MR | 0.8516 |
158 | NWL | 0.8516 |
This union binding pocket(no: 1) in the query (biounit: 4xt8.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4xt8.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4xt8.bio1) has 39 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 4xt8.bio1) has 39 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |