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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 4 families. | |||||
1 | 3INM | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
2 | 5SUN | ic50 = 0.59 uM | 70Q | C24 H22 N4 O4 S | CN(C)S(=O).... |
3 | 6BKX | - | ICT | C6 H8 O7 | C([C@@H]([.... |
4 | 5YZH | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
5 | 6VEI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
6 | 4L06 | Kd = 0.12 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 4UMY | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
8 | 6BL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
9 | 5DE1 | ic50 = 46 nM | 59D | C28 H28 F N5 O3 | C[C@@H]1CN.... |
10 | 6PAY | Kd = 0.51 mM | ICT | C6 H8 O7 | C([C@@H]([.... |
11 | 6BL1 | ic50 = 110 nM | DWG | C26 H24 N4 O | C[C@H]1[C@.... |
12 | 5TQH | ic50 = 0.02 uM | 7J2 | C23 H25 F N6 O2 | Cc1cc(ccc1.... |
13 | 4UMX | ic50 = 0.011 uM | VVS | C22 H30 N4 O | CC(C)(C)CC.... |
14 | 6BKY | ic50 = 270 nM | K32 | C7 H2 Br4 N2 O | c12c(c(c(c.... |
15 | 6B0Z | ic50 = 0.018 uM | C81 | C23 H22 F4 N6 O2 | Cc1cc(ncc1.... |
16 | 6U4J | ic50 = 0.0212 uM | PWV | C18 H15 Cl N4 O2 | C[C@@H](C1.... |
17 | 6IO0 | ic50 = 130 nM | AOU | C25 H20 Cl2 N2 O4 | CC(C)c1c(c.... |
18 | 6BKZ | ic50 = 120 nM | DWM | C28 H28 F N5 O3 | C[C@@H]1CN.... |
19 | 1T0L | - | ICT | C6 H8 O7 | C([C@@H]([.... |
20 | 4L03 | Kd = 0.013 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
21 | 5SVF | ic50 = 0.22 uM | 70P | C18 H22 N4 O2 | C[C@@H](c1.... |
22 | 4KZO | Kd = 0.043 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
23 | 6BL2 | - | ICT | C6 H8 O7 | C([C@@H]([.... |
24 | 6O2Z | ic50 = 0.072 uM | LJV | C17 H13 Cl N4 O | Cc1c(ccc(n.... |
25 | 2QFY | - | AKG | C5 H6 O5 | C(CC(=O)O).... |
26 | 2QFV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
27 | 4HCX | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
28 | 5SVN | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
29 | 4JA8 | - | 1K9 | C21 H18 F3 N3 O3 S2 | c1cc(cc(c1.... |
30 | 6ADI | ic50 = 31.7 nM | 9UO | C14 H13 Cl F6 N6 | C[C@H](C(F.... |
31 | 6VFZ | - | 9UO | C14 H13 Cl F6 N6 | C[C@H](C(F.... |
32 | 1LWD | - | ICT | C6 H8 O7 | C([C@@H]([.... |
33 | 5I95 | - | AKG | C5 H6 O5 | C(CC(=O)O).... |
34 | 5H3E | - | ICT | C6 H8 O7 | C([C@@H]([.... |
35 | 5I96 | ic50 = 100 nM | 69Q | C19 H17 F6 N7 O | CC(C)(CNc1.... |
36 | 5SVO | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 3INM | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
2 | 5SUN | ic50 = 0.59 uM | 70Q | C24 H22 N4 O4 S | CN(C)S(=O).... |
3 | 6BKX | - | ICT | C6 H8 O7 | C([C@@H]([.... |
4 | 5YZH | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
5 | 6VEI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
6 | 4L06 | Kd = 0.12 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 4UMY | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
8 | 6BL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
9 | 5DE1 | ic50 = 46 nM | 59D | C28 H28 F N5 O3 | C[C@@H]1CN.... |
10 | 6PAY | Kd = 0.51 mM | ICT | C6 H8 O7 | C([C@@H]([.... |
11 | 6BL1 | ic50 = 110 nM | DWG | C26 H24 N4 O | C[C@H]1[C@.... |
12 | 5TQH | ic50 = 0.02 uM | 7J2 | C23 H25 F N6 O2 | Cc1cc(ccc1.... |
13 | 4UMX | ic50 = 0.011 uM | VVS | C22 H30 N4 O | CC(C)(C)CC.... |
14 | 6BKY | ic50 = 270 nM | K32 | C7 H2 Br4 N2 O | c12c(c(c(c.... |
15 | 6B0Z | ic50 = 0.018 uM | C81 | C23 H22 F4 N6 O2 | Cc1cc(ncc1.... |
16 | 6U4J | ic50 = 0.0212 uM | PWV | C18 H15 Cl N4 O2 | C[C@@H](C1.... |
17 | 6IO0 | ic50 = 130 nM | AOU | C25 H20 Cl2 N2 O4 | CC(C)c1c(c.... |
18 | 6BKZ | ic50 = 120 nM | DWM | C28 H28 F N5 O3 | C[C@@H]1CN.... |
19 | 1T0L | - | ICT | C6 H8 O7 | C([C@@H]([.... |
20 | 4L03 | Kd = 0.013 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
21 | 5SVF | ic50 = 0.22 uM | 70P | C18 H22 N4 O2 | C[C@@H](c1.... |
22 | 4KZO | Kd = 0.043 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
23 | 6BL2 | - | ICT | C6 H8 O7 | C([C@@H]([.... |
24 | 6O2Z | ic50 = 0.072 uM | LJV | C17 H13 Cl N4 O | Cc1c(ccc(n.... |
25 | 2QFY | - | AKG | C5 H6 O5 | C(CC(=O)O).... |
26 | 2QFV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
27 | 4HCX | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
28 | 5SVN | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
29 | 4JA8 | - | 1K9 | C21 H18 F3 N3 O3 S2 | c1cc(cc(c1.... |
30 | 6ADI | ic50 = 31.7 nM | 9UO | C14 H13 Cl F6 N6 | C[C@H](C(F.... |
31 | 6VFZ | - | 9UO | C14 H13 Cl F6 N6 | C[C@H](C(F.... |
32 | 1LWD | - | ICT | C6 H8 O7 | C([C@@H]([.... |
33 | 5I95 | - | AKG | C5 H6 O5 | C(CC(=O)O).... |
34 | 5H3E | - | ICT | C6 H8 O7 | C([C@@H]([.... |
35 | 5I96 | ic50 = 100 nM | 69Q | C19 H17 F6 N7 O | CC(C)(CNc1.... |
36 | 5SVO | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
37 | 2UXR | - | ICT | C6 H8 O7 | C([C@@H]([.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | LJV | 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 | PWV | 0.9683 |
2 | HY7 | 0.9276 |
3 | 16L | 0.9165 |
4 | M62 | 0.9126 |
5 | 2ZT | 0.9074 |
6 | 7SB | 0.9029 |
7 | GKW | 0.9018 |
8 | EUB | 0.9002 |
9 | PT1 | 0.8983 |
10 | 1W3 | 0.8960 |
11 | APT | 0.8919 |
12 | F45 | 0.8896 |
13 | HCC | 0.8881 |
14 | GZT | 0.8870 |
15 | F91 | 0.8862 |
16 | 78H | 0.8843 |
17 | EUK | 0.8821 |
18 | SYT | 0.8780 |
19 | 0SZ | 0.8743 |
20 | 658 | 0.8742 |
21 | YH2 | 0.8726 |
22 | 4GK | 0.8725 |
23 | 0QX | 0.8721 |
24 | 9RK | 0.8703 |
25 | DTC | 0.8695 |
26 | 6JP | 0.8683 |
27 | 50R | 0.8669 |
28 | 6QJ | 0.8657 |
29 | 0T0 | 0.8639 |
30 | 1OX | 0.8638 |
31 | RO3 | 0.8637 |
32 | JCH | 0.8619 |
33 | 6QU | 0.8618 |
34 | 6IP | 0.8600 |
35 | 5RX | 0.8599 |
36 | AX8 | 0.8598 |
37 | 1UA | 0.8596 |
38 | 5RY | 0.8595 |
39 | 87F | 0.8576 |
40 | 5RW | 0.8552 |
41 | UNM | 0.8547 |
42 | D4O | 0.8521 |
This union binding pocket(no: 1) in the query (biounit: 4umx.bio1) has 284 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5YVT | NAI | 26.8362 |
This union binding pocket(no: 2) in the query (biounit: 4umx.bio1) has 287 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5YVT | NAI | 26.8362 |
This union binding pocket(no: 3) in the query (biounit: 4umx.bio1) has 285 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5YVT | NAI | 26.8362 |