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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 24 families. | |||||
1 | 6RUL | - | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
2 | 6RUM | - | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 15 families. | |||||
1 | 2FZJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
2 | 3K47 | ic50 = 14.5 uM | D09 | C16 H16 N4 O2 | C/C(=Cc1co.... |
3 | 3D80 | - | Q22 | C21 H19 N7 O | c1cc2c(cc1.... |
4 | 3D84 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
5 | 3K45 | ic50 = 3.9 uM | 51P | C16 H16 N4 O2 | C/C(=C/c1c.... |
6 | 1U70 | Ki = 230 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
7 | 4QJC | ic50 = 0.15 uM | IXE | C14 H11 F3 N6 | CN(c1cc(c(.... |
8 | 4QHV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
9 | 2C2S | ic50 = 0.15 uM | 34B | C8 H20 B10 N4 | [BH]1234[B.... |
10 | 1U71 | - | MXA | C17 H19 N5 O2 | Cc1c(cnc2c.... |
11 | 4G95 | Ki = 24.4 nM | OAG | C14 H12 Cl2 N6 | c1cc(c(cc1.... |
12 | 1OHJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 6A7C | Ki = 22.5 nM | 9QO | C21 H28 N8 O2 | CCc1c(c(nc.... |
14 | 3NZD | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
15 | 3GHV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
16 | 3NXV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
17 | 1PD9 | - | CO4 | C19 H24 N6 O3 | Cc1c(cnc2c.... |
18 | 3NXX | Ki = 11 uM | D2D | C19 H22 N4 O2 | CC(C)C/C(=.... |
19 | 1DHF | Kd = 0.111 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
20 | 3F8Y | Ki = 8.3 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
21 | 3GYF | ic50 = 12.3 nM | 51P | C16 H16 N4 O2 | C/C(=C/c1c.... |
22 | 6VCJ | Ki = 0.11 mM | NPX | C14 H14 O3 | C[C@H](c1c.... |
23 | 4KFJ | ic50 = 60 nM | 1R0 | C25 H23 N5 O | CCc1c(c(nc.... |
24 | 3S7A | - | 684 | C25 H23 N7 O3 | c1ccc2c(c1.... |
25 | 4M6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
26 | 4KAK | ic50 = 1300 nM | 06U | C22 H23 N5 O | CCc1c(c(nc.... |
27 | 1MVT | - | DTM | C18 H22 N6 O3 | CN(Cc1cc(c.... |
28 | 1DRF | Kd = 0.111 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
29 | 1PD8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
30 | 1S3V | - | TQD | C19 H29 N5 O3 | CN(CC1CCC2.... |
31 | 3NXT | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
32 | 3NU0 | ic50 = 0.1 uM | 3TU | C24 H21 N5 O6 S | c1cc(c2c(c.... |
33 | 4KEB | ic50 = 45 nM | 1QZ | C26 H25 N5 O | CCc1c(c(nc.... |
34 | 1BOZ | ic50 = 8500 nM | PRD | C17 H20 N6 O2 | C[N@](Cc1c.... |
35 | 1DLR | Ki = 16.4 nM | MXA | C17 H19 N5 O2 | Cc1c(cnc2c.... |
36 | 3GHW | Kd = 0.02 uM | GHW | C19 H18 N4 O6 S2 | Cc1c(c2c(s.... |
37 | 1HFR | Ki = 790 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
38 | 4M6J | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
39 | 3F91 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
40 | 3NXO | Ki = 0.83 uM | D2B | C18 H20 N4 O2 | CC(C)/C(=C.... |
41 | 4DDR | Ki = 2841 nM | MMV | C18 H24 N4 O4 | CCc1c(c(nc.... |
42 | 3NXY | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
43 | 3F8Z | Ki = 66 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
44 | 3S3V | Ki = 593 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
45 | 1U72 | Kd = 0.0034 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
46 | 4M6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
47 | 1DLS | Ki = 10.9 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
48 | 1KMV | - | LII | C18 H19 N5 O2 | Cc1c(cnc2c.... |
49 | 1MVS | - | DTM | C18 H22 N6 O3 | CN(Cc1cc(c.... |
50 | 4KBN | ic50 = 330 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
51 | 3NXR | Ki = 11 uM | D2D | C19 H22 N4 O2 | CC(C)C/C(=.... |
52 | 1S3W | - | TQT | C17 H33 N5 | C1CCC2C(C1.... |
53 | 3NTZ | ic50 = 0.09 uM | 3TZ | C23 H21 N5 O6 S | c1cc(c2c(c.... |
54 | 3GHC | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
55 | 1HFP | Ki = 1036 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
56 | 6A7E | Ki = 18.1 nM | 9QR | C21 H28 N8 O2 | CCc1c(c(nc.... |
57 | 2C2T | ic50 = 15 uM | 39B | C8 H20 B9 N4 | [H]1[BH]2[.... |
58 | 3GI2 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
59 | 2DHF | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
60 | 1OHK | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
61 | 1HFQ | Ki = 2.7 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
62 | 1S3U | - | TQD | C19 H29 N5 O3 | CN(CC1CCC2.... |
63 | 3N0H | Ki = 617 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
64 | 3EIG | Ki = 21 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
65 | 1KMS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
66 | 3FS6 | Ki = 230 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
67 | 1RA9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
68 | 3QYL | Ki = 1 uM | 7ME | C9 H14 N4 | C[C@H]1CCc.... |
69 | 1RA1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
70 | 1RX6 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
71 | 6MTH | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
72 | 1JOM | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
73 | 2D0K | Kd = 9.51 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
74 | 1DRA | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
75 | 6MT8 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
76 | 1RC4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
77 | 5Z6M | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
78 | 2ANQ | ic50 = 0.075 uM | C1A | C14 H22 N8 S2 | [H]/N=C(/N.... |
79 | 4PSY | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
80 | 4KJJ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
81 | 5CCC | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
82 | 3QYO | Ki = 7 uM | Q24 | C8 H8 N4 | c1ccc2c(c1.... |
83 | 6DFR | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
84 | 4P68 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
85 | 1RX1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
86 | 1TDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
87 | 3OCH | - | 2MX | C49 H62 N18 O8 | CN(Cc1cnc2.... |
88 | 7DFR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
89 | 4PSS | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
90 | 6CXK | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
91 | 5UJX | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
92 | 6MR9 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
93 | 2DRC | Kd = 0.13 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
94 | 3R33 | Ki = 0.8 uM | 6ME | C9 H14 N4 | C[C@H]1CCc.... |
95 | 1RB3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
96 | 1DHI | Kd = 55 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
97 | 1DYI | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
98 | 1RA2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
99 | 4DFR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
100 | 4PST | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
101 | 5UIO | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
102 | 3DAU | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
103 | 4NX7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
104 | 3QL3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
105 | 4PTH | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
106 | 4GH8 | Kd = 2.6 uM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
107 | 4P3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
108 | 3QL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
109 | 4P66 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
110 | 5W3Q | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
111 | 5CC9 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
112 | 1DRB | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
113 | 1RG7 | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
114 | 1DDS | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
115 | 1DRH | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
116 | 6CYV | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
117 | 4QLF | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
118 | 1RH3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
119 | 1RA8 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
120 | 1DHJ | Kd = 281 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
121 | 4PTJ | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
122 | 1RX3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
123 | 5UIH | Kd = 0.188 mM | 8CV | C10 H15 N5 | [H]/N=C(/N.... |
124 | 5Z6F | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
125 | 1DYH | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
126 | 1RX9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
127 | 3DRC | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
128 | 1DDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
129 | 1JOL | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
130 | 6CQA | - | PQD | C17 H16 N6 | c1cc(cc(c1.... |
131 | 1RX4 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
132 | 1RA3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
133 | 5Z6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
134 | 4P3Q | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
135 | 4KJK | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
136 | 1RF7 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
137 | 1RX5 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
138 | 4QLE | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
139 | 1RX2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
140 | 1RX7 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
141 | 4NX6 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
142 | 5Z6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
143 | 1DYJ | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
144 | 4KJL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
145 | 3FQO | ic50 = 0.67 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
146 | 3SRU | Ki = 0.02 nM | Q26 | C23 H23 N5 O3 S | CCOc1ccc(c.... |
147 | 3FY9 | Ki = 3.5 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
148 | 6PRD | Ki = 1 nM | OWG | C33 H38 N6 O6 | COc1ccc(cc.... |
149 | 4LEK | Ki = 0.16 nM | 1DN | C20 H17 N7 O2 S | COc1cc2c(c.... |
150 | 6PR9 | Ki = 2.6 nM | OWV | C29 H36 N6 O3 | CCC(CC)[C@.... |
151 | 4TU5 | ic50 = 18 nM | 06W | C22 H23 N5 O | CCc1c(c(nc.... |
152 | 2W9G | Kd = 8.1 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
153 | 3SRQ | Ki = 0.48 nM | Q19 | C17 H16 N4 O | Cc1cc2c(cc.... |
154 | 4LAG | Ki = 0.011 nM | 1VN | C20 H16 Cl N7 S | Cc1cc2c(cc.... |
155 | 3M08 | Ki = 2.8 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
156 | 3FYW | Ki = 0.23 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
157 | 3FRD | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
158 | 3F0Q | Ki = 10 nM | 52V | C24 H26 N4 O | Cc1cccc(c1.... |
159 | 2W9H | Kd = 430 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
160 | 4LAE | Ki = 0.002 nM | 1VM | C20 H17 N7 S | Cc1cc2c(cc.... |
161 | 3FYV | Ki = 0.22 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
162 | 3F0U | ic50 = 0.19 uM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
163 | 6PR7 | Ki = 1.4 nM | OWP | C31 H32 N6 O3 | COc1cc(cc(.... |
164 | 3FQ0 | ic50 = 0.068 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
165 | 3FQF | ic50 = 0.75 uM | 55V | C19 H24 N4 O3 | Cc1c(c(nc(.... |
166 | 3SRS | Ki = 0.76 nM | M23 | C17 H17 Br N4 O | CCOc1ccc(c.... |
167 | 3F0B | ic50 = 0.061 uM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
168 | 3FRA | Ka = 76000000 M^-1 | I2H | C19 H22 N4 O3 | COc1cc(c2c.... |
169 | 5ISQ | Ki = 158.3 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
170 | 4FGH | Ki = 2.9 nM | 0U6 | C30 H34 N6 O3 | CCc1c(c(nc.... |
171 | 6PR6 | Ki = 1.7 nM | OWS | C31 H30 N6 O3 | Cc1ccc(cc1.... |
172 | 3FRB | Ka = 5800000 M^-1 | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
173 | 3SRR | Ki = 0.24 nM | Q20 | C18 H18 N4 O2 | CCOc1ccc(c.... |
174 | 5JG0 | ic50 = 0.01 uM | UC9 | C24 H22 N4 O4 | CCc1c(c(nc.... |
175 | 3FQV | ic50 = 0.77 uM | 11F | C22 H22 N4 O | Cc1c(c(nc(.... |
176 | 6PBO | Ki = 2 nM | O71 | C25 H24 N4 O4 | CCc1c(c(nc.... |
177 | 5ISP | Ki = 11.75 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
178 | 6PR8 | Ki = 1.4 nM | OWJ | C32 H32 N6 O3 | Cc1cc(cc(c.... |
179 | 6ND2 | - | G8J | C22 H23 N5 O | CCc1c(c(nc.... |
180 | 4LAH | Ki = 0.096 nM | 1VO | C20 H17 N7 S | Cc1cc2c(cc.... |
181 | 3SRW | Ki = 0.026 nM | Q27 | C21 H20 N4 O | CCOc1ccc2c.... |
182 | 3I8A | Ki = 0.12 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
183 | 3M09 | Ki = 0.9 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
184 | 4FGG | Ki = 4.1 nM | 0U5 | C31 H36 N6 O3 | CCCc1c(c(n.... |
185 | 6PRA | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
186 | 6P9Z | Ki = 0.71 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
187 | 3FRE | Ki = 0.0006 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
188 | 5IST | Ki = 3.89 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
189 | 3FY8 | Ki = 0.9 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
190 | 6PRB | Ki = 0.7 nM | OWM | C29 H32 N6 O5 | COc1cc(cc(.... |
191 | 3SR5 | Ki = 0.35 nM | Q12 | C17 H18 N4 O2 | Cc1cc2c(cc.... |
192 | 3IX9 | Ki = 3.9 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
193 | 3DFR | ic50 = 3 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
194 | 1M79 | ic50 = 320 nM | MQ1 | C15 H14 N4 O2 | COc1ccc(cc.... |
195 | 3QLR | ic50 = 45 nM | QLR | C19 H24 N4 O3 | CC[C@@H](C.... |
196 | 1AOE | Ki = 0.22 nM | GW3 | C15 H19 N5 | CCC(CC)n1c.... |
197 | 1IA3 | ic50 = 8 nM | TQ5 | C18 H20 N4 S | CC(C)(C)c1.... |
198 | 4HOF | ic50 = 20 nM | 18H | C22 H22 N4 O | Cc1c(c(nc(.... |
199 | 3QLW | ic50 = 100 nM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
200 | 1IA1 | ic50 = 0.034 uM | TQ3 | C14 H12 N4 S | c1ccc(cc1).... |
201 | 3QLS | ic50 = 33 nM | 55V | C19 H24 N4 O3 | Cc1c(c(nc(.... |
202 | 1AI9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
203 | 1IA4 | ic50 = 0.13 uM | TQ6 | C18 H19 N5 O S | c1cc2c(c(c.... |
204 | 4HOE | ic50 = 36 nM | 18G | C23 H24 N4 O2 | Cc1c(c(nc(.... |
205 | 1M7A | ic50 = 9 nM | MQU | C15 H19 N5 O2 | COCC(COC)n.... |
206 | 1M78 | ic50 = 52 nM | CLZ | C8 H8 Cl N5 O2 | c1cc2c(c(c.... |
207 | 1IA2 | ic50 = 0.023 uM | TQ4 | C15 H14 N4 S | Cc1ccc(cc1.... |
208 | 3QLZ | ic50 = 15 nM | QLZ | C18 H22 N4 O2 | CCCc1c(c(n.... |
209 | 3EEK | ic50 = 0.61 nM | 53S | C23 H24 N4 O | Cc1ccc(cc1.... |
210 | 3CSE | ic50 = 8.2 nM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
211 | 3QLX | ic50 = 27 nM | QLR | C19 H24 N4 O3 | CC[C@@H](C.... |
212 | 3EEJ | ic50 = 7.3 nM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
213 | 3EEM | ic50 = 5.5 nM | 53V | C24 H26 N4 O | Cc1cccc(c1.... |
214 | 4HOG | ic50 = 5.5 nM | 18H | C22 H22 N4 O | Cc1c(c(nc(.... |
215 | 3IA4 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
216 | 1DR6 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
217 | 1DR1 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
218 | 1DR3 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
219 | 1DR4 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
220 | 1DR7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
221 | 1DR2 | - | TAP | C21 H28 N7 O16 P3 S | c1cc(c[n+].... |
222 | 1DR5 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
223 | 8DFR | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
224 | 4ELG | Ki = 6.9 nM | 52J | C28 H32 N6 O3 | CC(C)C[C@H.... |
225 | 3DAT | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
226 | 3E0B | ic50 = 0.89 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
227 | 2QK8 | ic50 ~ 20 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
228 | 4ELE | Ki = 13.2 nM | 31I | C27 H30 N6 O3 | CC(C)[C@H].... |
229 | 4ELH | Ki = 8.2 nM | 53I | C28 H30 N6 O3 | CC(=C[C@@H.... |
230 | 3FL8 | ic50 = 54 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
231 | 4ELF | Ki = 9.4 nM | 35I | C27 H27 F3 N6 O3 | COc1cc(cc(.... |
232 | 3FL9 | ic50 = 77.2 mM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
233 | 1S3Y | ic50 = 210 nM | TQT | C17 H33 N5 | C1CCC2C(C1.... |
234 | 4IXG | ic50 = 0.076 uM | IXG | C14 H14 N6 | CN(c1ccccc.... |
235 | 2FZH | ic50 = 0.049 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
236 | 4CD2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
237 | 3NZC | - | D2O | C24 H25 N5 O2 | Cc1c(cnc2c.... |
238 | 3NZA | - | D2K | C22 H27 N5 O4 | CCOC(=O)CC.... |
239 | 4G8Z | Ki = 227 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
240 | 3NZ6 | ic50 = 1.3 nM | D2J | C22 H27 N5 O4 | Cc1c(cnc2c.... |
241 | 1CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
242 | 3NZB | ic50 = 35 nM | D2N | C24 H31 N5 O4 | CCOC(=O)CC.... |
243 | 3NZ9 | ic50 = 6.5 nM | D2K | C22 H27 N5 O4 | CCOC(=O)CC.... |
244 | 1DYR | ic50 = 20 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
245 | 3TD8 | ic50 = 1.2 nM | D2R | C22 H23 N5 O3 | Cc1c(cnc2c.... |
246 | 1LY3 | ic50 = 87 nM | COG | C18 H21 N5 O2 | CN(Cc1cc(c.... |
247 | 3CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
248 | 1VJ3 | ic50 = 0.17 uM | TAB | C23 H26 Cl N7 O2 | CCc1c(c(nc.... |
249 | 1E26 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
250 | 1DAJ | Ki = 6.5 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
251 | 2FZI | ic50 = 1 nM | DH3 | C19 H22 N4 O4 | COc1cc(cc(.... |
252 | 4IXE | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
253 | 1KLK | ic50 = 0.21 uM | PMD | C21 H17 N7 | c1ccc2c(c1.... |
254 | 2CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
255 | 4IXF | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
256 | 1LY4 | ic50 = 76 nM | COQ | C17 H20 N6 O2 | CN(Cc1cc(c.... |
257 | 6RUM | - | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
258 | 4M7V | Ki = 4.5 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
259 | 4M7U | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
260 | 2W9S | Kd = 2370 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
261 | 4OR7 | ic50 = 23 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
262 | 5DXV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
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 | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NDP | 1 | 1 |
2 | 0WD | 0.827273 | 1 |
3 | NAI | 0.803738 | 0.986842 |
4 | NMN AMP PO4 | 0.794643 | 0.948052 |
5 | NPW | 0.692308 | 0.962025 |
6 | NZQ | 0.686441 | 0.987013 |
7 | 1DG | 0.68 | 1 |
8 | DG1 | 0.68 | 1 |
9 | A2R | 0.650943 | 0.909091 |
10 | A22 | 0.64486 | 0.934211 |
11 | TXP | 0.644628 | 0.924051 |
12 | ATR | 0.640777 | 0.894737 |
13 | NA7 | 0.636364 | 0.886076 |
14 | XNP | 0.620968 | 0.949367 |
15 | AP0 | 0.598361 | 0.948718 |
16 | A2P | 0.598039 | 0.881579 |
17 | NJP | 0.574803 | 0.923077 |
18 | 25L | 0.550847 | 0.934211 |
19 | ODP | 0.550388 | 0.936709 |
20 | NAX | 0.544 | 0.949367 |
21 | 25A | 0.53913 | 0.921053 |
22 | 80F | 0.537879 | 0.914634 |
23 | 2AM | 0.529412 | 0.87013 |
24 | NDP DTT | 0.528169 | 0.891566 |
25 | 6V0 | 0.519685 | 0.974026 |
26 | NAP | 0.514493 | 0.922078 |
27 | 7L1 | 0.507143 | 0.763441 |
28 | EAD | 0.507143 | 0.949367 |
29 | A2D | 0.504673 | 0.921053 |
30 | TXE | 0.503876 | 0.935897 |
31 | NA0 | 0.496454 | 0.910256 |
32 | TXD | 0.496124 | 0.911392 |
33 | AGS | 0.495575 | 0.875 |
34 | P1H | 0.493056 | 0.925926 |
35 | CO7 | 0.489796 | 0.791209 |
36 | TAP | 0.489362 | 0.864198 |
37 | HQG | 0.483051 | 0.909091 |
38 | PAP | 0.482456 | 0.907895 |
39 | BA3 | 0.481818 | 0.921053 |
40 | NAJ PZO | 0.478261 | 0.924051 |
41 | ATP | 0.477876 | 0.921053 |
42 | HEJ | 0.477876 | 0.921053 |
43 | B4P | 0.477477 | 0.921053 |
44 | AP5 | 0.477477 | 0.921053 |
45 | ADP | 0.477477 | 0.921053 |
46 | OAD | 0.47541 | 0.897436 |
47 | 5FA | 0.473684 | 0.921053 |
48 | APR | 0.473684 | 0.896104 |
49 | AR6 | 0.473684 | 0.896104 |
50 | AQP | 0.473684 | 0.921053 |
51 | AN2 | 0.473214 | 0.909091 |
52 | 3OD | 0.467742 | 0.897436 |
53 | 50T | 0.464912 | 0.884615 |
54 | NAJ PYZ | 0.464789 | 0.879518 |
55 | 9X8 | 0.463415 | 0.851852 |
56 | PO4 PO4 A A A A PO4 | 0.463415 | 0.857143 |
57 | V3L | 0.461538 | 0.896104 |
58 | 2A5 | 0.46087 | 0.85 |
59 | AT4 | 0.460177 | 0.886076 |
60 | ADQ | 0.459016 | 0.897436 |
61 | 4AD | 0.459016 | 0.875 |
62 | A1R | 0.459016 | 0.841463 |
63 | OVE | 0.458716 | 0.8375 |
64 | OMR | 0.458647 | 0.813953 |
65 | PPS | 0.457627 | 0.811765 |
66 | AD9 | 0.456897 | 0.897436 |
67 | CA0 | 0.45614 | 0.897436 |
68 | M33 | 0.45614 | 0.884615 |
69 | ADJ | 0.455882 | 0.879518 |
70 | A3P | 0.455357 | 0.894737 |
71 | KG4 | 0.452174 | 0.897436 |
72 | ACP | 0.452174 | 0.897436 |
73 | ENP | 0.451613 | 0.85 |
74 | UP5 | 0.451128 | 0.948052 |
75 | SRP | 0.45 | 0.8625 |
76 | ACQ | 0.449153 | 0.897436 |
77 | ANP | 0.449153 | 0.897436 |
78 | PRX | 0.448276 | 0.82716 |
79 | A3R | 0.447154 | 0.841463 |
80 | 5AL | 0.445378 | 0.884615 |
81 | KMQ | 0.445312 | 0.886076 |
82 | 7D4 | 0.443478 | 0.8375 |
83 | ADX | 0.443478 | 0.811765 |
84 | 8LQ | 0.442623 | 0.8625 |
85 | 8LH | 0.438017 | 0.8625 |
86 | 6YZ | 0.438017 | 0.897436 |
87 | A | 0.436364 | 0.894737 |
88 | AMP | 0.436364 | 0.894737 |
89 | 4TC | 0.433824 | 0.924051 |
90 | 7D3 | 0.433628 | 0.8375 |
91 | DCA | 0.433566 | 0.788889 |
92 | ETB | 0.433566 | 0.797753 |
93 | 8LE | 0.433333 | 0.851852 |
94 | 1ZZ | 0.433071 | 0.802326 |
95 | BIS | 0.433071 | 0.864198 |
96 | JNT | 0.432 | 0.873418 |
97 | 00A | 0.432 | 0.864198 |
98 | QA7 | 0.430894 | 0.851852 |
99 | ATF | 0.429752 | 0.886076 |
100 | DQV | 0.428571 | 0.934211 |
101 | 0T1 | 0.427586 | 0.788889 |
102 | 8QN | 0.427419 | 0.884615 |
103 | 5SV | 0.427419 | 0.788235 |
104 | 3AM | 0.427273 | 0.857143 |
105 | N01 | 0.426573 | 0.884615 |
106 | LAD | 0.425197 | 0.821429 |
107 | WAQ | 0.425197 | 0.841463 |
108 | PR8 | 0.425197 | 0.811765 |
109 | DTP | 0.425 | 0.8375 |
110 | PAJ | 0.424 | 0.843373 |
111 | AMO | 0.424 | 0.886076 |
112 | APC | 0.423729 | 0.886076 |
113 | UPA | 0.423358 | 0.935897 |
114 | 48N | 0.422222 | 0.853659 |
115 | PTJ | 0.421875 | 0.853659 |
116 | FYA | 0.421875 | 0.860759 |
117 | CNA | 0.421429 | 0.910256 |
118 | PUA | 0.42069 | 0.9125 |
119 | DND | 0.419118 | 0.910256 |
120 | AV2 | 0.418033 | 0.848101 |
121 | COA | 0.417808 | 0.788889 |
122 | 3UK | 0.417323 | 0.897436 |
123 | OOB | 0.416 | 0.909091 |
124 | IVC | 0.415584 | 0.78022 |
125 | DAT | 0.415254 | 0.8375 |
126 | NDO | 0.414966 | 0.897436 |
127 | 139 | 0.414286 | 0.901235 |
128 | B5V | 0.414062 | 0.886076 |
129 | TAT | 0.413223 | 0.886076 |
130 | 3AT | 0.413223 | 0.896104 |
131 | T99 | 0.413223 | 0.886076 |
132 | L3W | 0.413043 | 0.960526 |
133 | YLB | 0.413043 | 0.784091 |
134 | 62F | 0.4125 | 0.823529 |
135 | 45A | 0.412281 | 0.848101 |
136 | ABM | 0.412281 | 0.848101 |
137 | B5M | 0.412214 | 0.875 |
138 | YLP | 0.411765 | 0.784091 |
139 | ME8 | 0.410853 | 0.802326 |
140 | NB8 | 0.410853 | 0.853659 |
141 | SON | 0.410256 | 0.886076 |
142 | DLL | 0.409449 | 0.909091 |
143 | AHX | 0.409449 | 0.853659 |
144 | COS | 0.409396 | 0.771739 |
145 | AMX | 0.409396 | 0.797753 |
146 | CAO | 0.409396 | 0.763441 |
147 | 30N | 0.409396 | 0.72449 |
148 | 7D5 | 0.409091 | 0.8125 |
149 | 4UW | 0.408759 | 0.9125 |
150 | F2R | 0.408451 | 0.825581 |
151 | APX | 0.407692 | 0.841463 |
152 | AMP MG | 0.40708 | 0.857143 |
153 | SRA | 0.40708 | 0.85 |
154 | SCO | 0.406667 | 0.788889 |
155 | CMX | 0.406667 | 0.788889 |
156 | TYM | 0.405797 | 0.886076 |
157 | COD | 0.405594 | 0.777778 |
158 | OXK | 0.405229 | 0.771739 |
159 | CA6 | 0.405229 | 0.70297 |
160 | AP2 | 0.405172 | 0.886076 |
161 | A12 | 0.405172 | 0.886076 |
162 | OZV | 0.404762 | 0.896104 |
163 | 9SN | 0.40458 | 0.853659 |
164 | LAQ | 0.404412 | 0.802326 |
165 | T5A | 0.404255 | 0.914634 |
166 | FCX | 0.403974 | 0.763441 |
167 | FAM | 0.403974 | 0.771739 |
168 | ACO | 0.403974 | 0.763441 |
169 | CUU | 0.403361 | 0.896104 |
170 | YLC | 0.402878 | 0.823529 |
171 | 1VU | 0.402597 | 0.763441 |
172 | B5Y | 0.401515 | 0.875 |
173 | FA5 | 0.401515 | 0.886076 |
174 | HAX | 0.401316 | 0.771739 |
175 | CAJ | 0.4 | 0.771739 |
176 | AR6 AR6 | 0.4 | 0.871795 |
177 | TXA | 0.4 | 0.886076 |
178 | APU | 0.4 | 0.923077 |
179 | 4UU | 0.4 | 0.948052 |
180 | AFH | 0.4 | 0.843373 |
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: 6rum.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6rum.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |