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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 6JOE | Kd = 0.091 uM | BWR | C20 H23 N5 O2 S | c1cc(ccc1C.... |
2 | 4MCD | ic50 = 4.7 uM | 22L | C12 H8 N2 O S | c1ccc(cc1).... |
3 | 3AXZ | Kd = 372 uM | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
4 | 4MCC | ic50 = 0.56 uM | 21X | C15 H14 N4 O2 S | c1cc(ccc1C.... |
5 | 1UAK | - | SAM | C15 H22 N6 O5 S | C[S@@+](CC.... |
6 | 4YVH | - | SFG | C15 H23 N7 O5 | c1nc(c2c(n.... |
7 | 1UAL | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
8 | 1UAM | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
9 | 4YVG | - | SAM | C15 H22 N6 O5 S | C[S@@+](CC.... |
10 | 4MCB | ic50 = 1.5 uM | 21W | C19 H18 N6 O2 S | c1cc(ccc1C.... |
11 | 1P9P | Kd = 68 nM | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 6QQR | - | JDN | C8 H8 B N O2 | B(c1ccc2c(.... |
2 | 6QOA | - | JBN | C4 H4 N2 O2 | c1cnoc1C(=.... |
3 | 6QOF | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
4 | 6QQY | Kd = 0.5 uM | JD2 | C18 H14 N6 | c1ccnc(c1).... |
5 | 6QRF | Kd = 33 uM | JF5 | C11 H10 N2 O2 | c1ccc(cc1).... |
6 | 6QOJ | - | JBH | C8 H8 N2 O | c1ccc2c(c1.... |
7 | 6QR5 | Kd = 0.49 uM | JFH | C23 H25 N5 | c1cc(ccc1C.... |
8 | 6QOR | - | JBK | C6 H6 N2 O3 | c1cc(c(c(c.... |
9 | 6QON | - | J9W | C8 H5 N O3 | c1ccc2c(c1.... |
10 | 6QOO | - | JAB | C4 H4 N2 O S | c1cnoc1C(=.... |
11 | 6QOK | - | J9T | C7 H8 N2 O2 | COC(=O)c1c.... |
12 | 6QR6 | Kd = 0.027 uM | JCK | C24 H24 N6 | c1cc(ccc1C.... |
13 | 6QQS | Kd = 110 uM | JCZ | C11 H10 N4 | c1cc(cc2c1.... |
14 | 6QQZ | Kd = 0.18 uM | JEB | C18 H14 N6 | c1cc(cnc1).... |
15 | 6QO4 | - | 97T | C9 H7 N O2 | c1ccc(c(c1.... |
16 | 6QQW | Kd = 19 uM | JDQ | C18 H16 N4 | c1ccc(cc1).... |
17 | 6QQT | Kd = 59 uM | JCH | C19 H18 N4 O | COc1ccc(cc.... |
18 | 6QQQ | Kd = 6.7 uM | JDE | C17 H15 N3 O3 | COc1cc(cc(.... |
19 | 6QOC | - | J9Q | C9 H8 N2 O | c1ccc(c(c1.... |
20 | 6NW6 | - | SAM | C15 H22 N6 O5 S | C[S@@+](CC.... |
21 | 6QO3 | - | J9N | C7 H7 N3 S | c1cc(sc1)C.... |
22 | 6QR7 | Kd = 70 nM | JEK | C25 H26 N6 | c1cc(ccc1C.... |
23 | 6QOT | Kd = 0.17 mM | 6SD | C10 H11 N3 O | COc1ccc(cc.... |
24 | 6QR0 | Kd = 0.12 uM | JFB | C18 H14 N6 | c1cc(cc2c1.... |
25 | 6QR9 | Kd = 190 nM | JEE | C24 H24 N6 O | c1cc(ccc1C.... |
26 | 6QOQ | - | JAE | C7 H6 N2 S | c1cc2c(cc1.... |
27 | 6QOD | - | FBB | C7 H5 F N2 S | c1cc2c(cc1.... |
28 | 6QOV | - | JAH | C12 H12 N2 | c1ccc(cc1).... |
29 | 6QR1 | Kd = 8.5 uM | JFT | C18 H13 Cl N6 | c1cc(cnc1).... |
30 | 6QOI | - | ABV | C7 H6 N2 S | c1ccc2c(c1.... |
31 | 6QRC | Kd = 13 uM | JFE | C19 H18 N4 O | COc1cccc(c.... |
32 | 6QOW | - | JBZ | C9 H7 N O3 S | COc1ccc2c(.... |
33 | 6QRE | Kd = 14 uM | JCQ | C12 H12 N2 O3 | COc1cccc(c.... |
34 | 6QOX | - | JA5 | C9 H9 N O3 S | COC(=O)c1c.... |
35 | 6QOG | - | JA8 | C7 H5 Br N2 S | c1cc2c(cc1.... |
36 | 6QR2 | Kd = 3.2 uM | JQB | C18 H14 N6 O | c1cc(c(nc1.... |
37 | 6QQV | Kd = 12 uM | JEW | C19 H15 N5 | c1ccc(c(c1.... |
38 | 6NW7 | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
39 | 6QRA | Kd = 710 nM | JDK | C24 H27 N5 | c1cc(ccc1C.... |
40 | 6QOS | - | GOJ | C6 H8 N2 O2 | CCOC(=O)c1.... |
41 | 6QRB | Kd = 27 nM | JEQ | C25 H26 N6 | c1ccc(cc1).... |
42 | 6QR8 | Kd = 0.073 uM | JDH | C25 H27 N7 | CN1CCN(CC1.... |
43 | 6QO6 | - | 5OB | C8 H8 N2 O | COc1ccc2c(.... |
44 | 6QRD | Kd = 100 nM | JEH | C27 H31 N7 | CC(C)N1CCN.... |
45 | 6QOH | - | 6GU | C5 H4 Cl N5 | c1[nH]c2c(.... |
46 | 6QOP | - | JBQ | C8 H7 F N2 O | c1cc2c(c(c.... |
47 | 6QR3 | Kd = 0.36 uM | JE8 | C19 H22 N6 | CN1CCC[C@@.... |
48 | 6QOL | - | JB5 | C8 H7 N3 | c1cc2c(cc1.... |
49 | 6QQU | Kd = 5 uM | JF8 | C12 H9 N5 | c1cc(cc2c1.... |
50 | 6QOM | - | JBE | C5 H5 N3 O2 | c1cc(c(nc1.... |
51 | 6QRG | Kd = 10 uM | JET | C14 H14 N2 O5 | COC(=O)COc.... |
52 | 6QR4 | Kd = 0.59 uM | JD8 | C19 H22 N6 | CN1CCCC[C@.... |
53 | 6QO2 | - | JAW | C9 H8 N2 O | c1cc2c(cc[.... |
54 | 6QOU | Kd = 0.26 mM | JB8 | C8 H8 B N O2 | B(c1ccc2cc.... |
55 | 6JOE | Kd = 0.091 uM | BWR | C20 H23 N5 O2 S | c1cc(ccc1C.... |
56 | 4MCD | ic50 = 4.7 uM | 22L | C12 H8 N2 O S | c1ccc(cc1).... |
57 | 3AXZ | Kd = 372 uM | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
58 | 4MCC | ic50 = 0.56 uM | 21X | C15 H14 N4 O2 S | c1cc(ccc1C.... |
59 | 1UAK | - | SAM | C15 H22 N6 O5 S | C[S@@+](CC.... |
60 | 4YVH | - | SFG | C15 H23 N7 O5 | c1nc(c2c(n.... |
61 | 1UAL | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
62 | 1UAM | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
63 | 4YVG | - | SAM | C15 H22 N6 O5 S | C[S@@+](CC.... |
64 | 4MCB | ic50 = 1.5 uM | 21W | C19 H18 N6 O2 S | c1cc(ccc1C.... |
65 | 5ZHJ | Kd = 10.1 uM | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
66 | 5ZHL | Kd = 0.19 uM | 9D0 | C23 H30 N4 O2 S | CCCCCCCCNC.... |
67 | 5ZHK | - | 9D6 | C23 H28 N4 O2 S | CCN(Cc1ccc.... |
68 | 6JOF | Kd = 10.4 uM | BWR | C20 H23 N5 O2 S | c1cc(ccc1C.... |
69 | 1P9P | Kd = 68 nM | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | SAH | 1 | 1 |
2 | 5X8 | 0.759494 | 0.969697 |
3 | A7D | 0.734177 | 0.926471 |
4 | TT8 | 0.709302 | 0.970588 |
5 | DSH | 0.692308 | 0.914286 |
6 | SXZ | 0.692308 | 0.916667 |
7 | DTA | 0.666667 | 0.857143 |
8 | 3DH | 0.662338 | 0.869565 |
9 | S8M | 0.655556 | 0.901408 |
10 | U4Y | 0.64 | 0.956522 |
11 | SFG | 0.635294 | 0.954545 |
12 | SA8 | 0.62069 | 0.915493 |
13 | EEM | 0.617977 | 0.890411 |
14 | MTA | 0.615385 | 0.869565 |
15 | SAI | 0.613636 | 0.955882 |
16 | S7M | 0.586957 | 0.916667 |
17 | 36A | 0.586538 | 0.90411 |
18 | K15 | 0.583333 | 0.878378 |
19 | ADN | 0.573333 | 0.84058 |
20 | RAB | 0.573333 | 0.84058 |
21 | XYA | 0.573333 | 0.84058 |
22 | 62X | 0.572917 | 0.855263 |
23 | 5CD | 0.571429 | 0.852941 |
24 | 0UM | 0.5625 | 0.876712 |
25 | 5N5 | 0.558442 | 0.84058 |
26 | A4D | 0.551282 | 0.867647 |
27 | KYE | 0.54902 | 0.866667 |
28 | SAM | 0.537634 | 0.916667 |
29 | SSA | 0.536842 | 0.712644 |
30 | SMM | 0.536842 | 0.88 |
31 | KB1 | 0.534653 | 0.902778 |
32 | A5D | 0.532609 | 0.857143 |
33 | SIB | 0.53125 | 0.928571 |
34 | EP4 | 0.530864 | 0.819444 |
35 | DSZ | 0.530612 | 0.732558 |
36 | GSU | 0.53 | 0.752941 |
37 | LMS | 0.529412 | 0.694118 |
38 | AMP | 0.529412 | 0.763158 |
39 | A | 0.529412 | 0.763158 |
40 | 5CA | 0.525773 | 0.712644 |
41 | ME8 | 0.524752 | 0.8125 |
42 | M2T | 0.52439 | 0.821918 |
43 | 6RE | 0.523256 | 0.824324 |
44 | GJV | 0.522727 | 0.813333 |
45 | OZP | 0.518519 | 0.915493 |
46 | AAT | 0.515789 | 0.863014 |
47 | LSS | 0.515152 | 0.696629 |
48 | KAA | 0.514852 | 0.727273 |
49 | KXW | 0.514019 | 0.915493 |
50 | NWW | 0.5125 | 0.80597 |
51 | J7C | 0.511364 | 0.835616 |
52 | KG4 | 0.51087 | 0.769231 |
53 | A5A | 0.510417 | 0.697674 |
54 | AMP MG | 0.505747 | 0.773333 |
55 | SON | 0.505495 | 0.805195 |
56 | SRP | 0.505155 | 0.805195 |
57 | F0P | 0.504505 | 0.915493 |
58 | KH3 | 0.5 | 0.866667 |
59 | HY8 | 0.5 | 0.890411 |
60 | CA0 | 0.5 | 0.769231 |
61 | AMO | 0.5 | 0.805195 |
62 | 54H | 0.5 | 0.681818 |
63 | ADX | 0.5 | 0.694118 |
64 | 5AL | 0.5 | 0.779221 |
65 | VMS | 0.5 | 0.681818 |
66 | N37 | 0.495495 | 0.9 |
67 | HZ2 | 0.495413 | 0.890411 |
68 | NVA LMS | 0.49505 | 0.707865 |
69 | AHX | 0.49505 | 0.753086 |
70 | TSB | 0.494949 | 0.689655 |
71 | 53H | 0.494949 | 0.674157 |
72 | G5A | 0.494737 | 0.712644 |
73 | 45A | 0.494382 | 0.74359 |
74 | ABM | 0.494382 | 0.74359 |
75 | A2D | 0.494382 | 0.74359 |
76 | ZAS | 0.494253 | 0.808219 |
77 | A6D | 0.490196 | 0.759494 |
78 | GEK | 0.49 | 0.956522 |
79 | 8QN | 0.49 | 0.779221 |
80 | GAP | 0.489583 | 0.769231 |
81 | A3S | 0.48913 | 0.884058 |
82 | AN2 | 0.48913 | 0.734177 |
83 | S4M | 0.488889 | 0.831169 |
84 | SRA | 0.488636 | 0.746835 |
85 | EU9 | 0.486486 | 0.825 |
86 | LAD | 0.485437 | 0.810127 |
87 | 52H | 0.484848 | 0.674157 |
88 | V2G | 0.484536 | 0.753086 |
89 | BA3 | 0.483516 | 0.74359 |
90 | AP2 | 0.483516 | 0.759494 |
91 | A12 | 0.483516 | 0.759494 |
92 | AOC | 0.483146 | 0.842857 |
93 | NEC | 0.483146 | 0.788732 |
94 | Y3J | 0.481481 | 0.768116 |
95 | VRT | 0.479167 | 0.861111 |
96 | 50T | 0.478723 | 0.734177 |
97 | AP5 | 0.478261 | 0.74359 |
98 | ADP | 0.478261 | 0.74359 |
99 | 5AS | 0.478261 | 0.655556 |
100 | B4P | 0.478261 | 0.74359 |
101 | Q34 | 0.477876 | 0.866667 |
102 | Q2M | 0.477876 | 0.916667 |
103 | A3N | 0.477778 | 0.830986 |
104 | YSA | 0.476636 | 0.712644 |
105 | XAH | 0.476636 | 0.768293 |
106 | 8LH | 0.474747 | 0.759494 |
107 | V47 | 0.474747 | 0.882353 |
108 | 0XU | 0.473684 | 0.897059 |
109 | AT4 | 0.473118 | 0.7375 |
110 | ADP MG | 0.473118 | 0.763158 |
111 | ADP BEF | 0.473118 | 0.763158 |
112 | J4G | 0.471154 | 0.818182 |
113 | WAQ | 0.471154 | 0.807692 |
114 | NSS | 0.470588 | 0.712644 |
115 | 8LE | 0.469388 | 0.75 |
116 | 5AD | 0.468354 | 0.791045 |
117 | AU1 | 0.468085 | 0.725 |
118 | M33 | 0.468085 | 0.734177 |
119 | MAO | 0.467391 | 0.797468 |
120 | NB8 | 0.466667 | 0.775 |
121 | A3G | 0.466667 | 0.871429 |
122 | N5O | 0.466667 | 0.857143 |
123 | TXA | 0.466667 | 0.759494 |
124 | 3AM | 0.465909 | 0.727273 |
125 | Q2V | 0.465517 | 0.902778 |
126 | QA7 | 0.465347 | 0.75 |
127 | 8X1 | 0.465347 | 0.707865 |
128 | DAL AMP | 0.465347 | 0.779221 |
129 | 8LQ | 0.465347 | 0.782051 |
130 | A3T | 0.463158 | 0.842857 |
131 | ATP | 0.463158 | 0.74359 |
132 | ACP | 0.463158 | 0.746835 |
133 | HEJ | 0.463158 | 0.74359 |
134 | 7D7 | 0.4625 | 0.785714 |
135 | QXP | 0.460784 | 0.697674 |
136 | 9ZA | 0.460784 | 0.740741 |
137 | 9ZD | 0.460784 | 0.740741 |
138 | APR | 0.458333 | 0.766234 |
139 | 5FA | 0.458333 | 0.74359 |
140 | PRX | 0.458333 | 0.746835 |
141 | APC | 0.458333 | 0.759494 |
142 | AQP | 0.458333 | 0.74359 |
143 | AR6 | 0.458333 | 0.766234 |
144 | F2R | 0.457627 | 0.75 |
145 | R2V | 0.457143 | 0.697674 |
146 | IOT | 0.456897 | 0.761905 |
147 | N5A | 0.456522 | 0.855072 |
148 | PAJ | 0.456311 | 0.722892 |
149 | 4AD | 0.456311 | 0.794872 |
150 | WSA | 0.45614 | 0.72093 |
151 | HQG | 0.455446 | 0.75641 |
152 | NWQ | 0.454545 | 0.782609 |
153 | Q2P | 0.453782 | 0.866667 |
154 | 8PZ | 0.453704 | 0.712644 |
155 | FA5 | 0.453704 | 0.805195 |
156 | AGS | 0.453608 | 0.728395 |
157 | APC MG | 0.453608 | 0.766234 |
158 | RBY | 0.453608 | 0.782051 |
159 | ATP MG | 0.453608 | 0.763158 |
160 | AD9 | 0.453608 | 0.725 |
161 | ADV | 0.453608 | 0.782051 |
162 | NVA 2AD | 0.453608 | 0.849315 |
163 | ADP PO3 | 0.453608 | 0.763158 |
164 | PTJ | 0.45283 | 0.731707 |
165 | MHZ | 0.452632 | 0.797468 |
166 | 00A | 0.451923 | 0.740741 |
167 | A3P | 0.451613 | 0.74026 |
168 | YLP | 0.451327 | 0.771084 |
169 | 7MD | 0.45045 | 0.768293 |
170 | ALF ADP | 0.45 | 0.707317 |
171 | BEF ADP | 0.44898 | 0.74359 |
172 | 2VA | 0.447917 | 0.819444 |
173 | H1Q | 0.447917 | 0.753247 |
174 | LEU LMS | 0.447619 | 0.724138 |
175 | QXG | 0.447619 | 0.689655 |
176 | OOB | 0.446602 | 0.779221 |
177 | ACQ | 0.444444 | 0.746835 |
178 | T99 | 0.444444 | 0.7375 |
179 | TAT | 0.444444 | 0.7375 |
180 | ANP | 0.444444 | 0.725 |
181 | P5A | 0.443396 | 0.719101 |
182 | 7D5 | 0.443182 | 0.708861 |
183 | A1R | 0.442308 | 0.7625 |
184 | YLC | 0.439655 | 0.790123 |
185 | 2AM | 0.438202 | 0.717949 |
186 | DLL | 0.438095 | 0.779221 |
187 | ARG AMP | 0.4375 | 0.759036 |
188 | KY2 | 0.436893 | 0.84 |
189 | D3Y | 0.436893 | 0.859155 |
190 | A22 | 0.436893 | 0.734177 |
191 | ANP MG | 0.435644 | 0.734177 |
192 | VO4 ADP | 0.435644 | 0.725 |
193 | ATF | 0.435644 | 0.716049 |
194 | MYR AMP | 0.435185 | 0.746988 |
195 | 80F | 0.434426 | 0.75 |
196 | SO8 | 0.434343 | 0.808219 |
197 | OAD | 0.433962 | 0.769231 |
198 | 3UK | 0.433962 | 0.769231 |
199 | TAD | 0.433628 | 0.765432 |
200 | 25A | 0.432692 | 0.74359 |
201 | 6YZ | 0.431373 | 0.746835 |
202 | 9SN | 0.431193 | 0.731707 |
203 | TYM | 0.431034 | 0.805195 |
204 | PR8 | 0.429907 | 0.8 |
205 | B5V | 0.429907 | 0.759494 |
206 | KYB | 0.428571 | 0.84 |
207 | ADQ | 0.428571 | 0.746835 |
208 | YLB | 0.42735 | 0.771084 |
209 | 1ZZ | 0.425926 | 0.746988 |
210 | 9K8 | 0.425926 | 0.67033 |
211 | 3OD | 0.425926 | 0.769231 |
212 | FYA | 0.425926 | 0.779221 |
213 | PPS | 0.425743 | 0.674419 |
214 | JNT | 0.424528 | 0.746835 |
215 | B1U | 0.423423 | 0.638298 |
216 | MAP | 0.423077 | 0.707317 |
217 | 4YB | 0.421053 | 0.735632 |
218 | A2P | 0.421053 | 0.727273 |
219 | 9X8 | 0.420561 | 0.75 |
220 | ADP BMA | 0.420561 | 0.746835 |
221 | OZV | 0.419048 | 0.74359 |
222 | 5SV | 0.419048 | 0.731707 |
223 | YLA | 0.416667 | 0.771084 |
224 | 3NZ | 0.416667 | 0.824324 |
225 | NX8 | 0.415842 | 0.875 |
226 | KL2 | 0.41573 | 0.692308 |
227 | 8Q2 | 0.415254 | 0.688889 |
228 | A3R | 0.415094 | 0.7625 |
229 | B5M | 0.414414 | 0.75 |
230 | B5Y | 0.414414 | 0.75 |
231 | LPA AMP | 0.413793 | 0.768293 |
232 | 48N | 0.413793 | 0.753086 |
233 | AYB | 0.413223 | 0.761905 |
234 | ACK | 0.413043 | 0.710526 |
235 | QQY | 0.413043 | 0.696203 |
236 | JB6 | 0.412844 | 0.7625 |
237 | BIS | 0.412844 | 0.719512 |
238 | K2H | 0.411215 | 0.797297 |
239 | PAP | 0.41 | 0.730769 |
240 | KY5 | 0.409091 | 0.887324 |
241 | DQV | 0.408696 | 0.75641 |
242 | OVE | 0.408602 | 0.7125 |
243 | 4UV | 0.40708 | 0.75 |
244 | AMP DBH | 0.40708 | 0.746835 |
245 | 3AD | 0.406977 | 0.852941 |
246 | OMR | 0.40678 | 0.738095 |
247 | AF3 ADP 3PG | 0.40678 | 0.743902 |
248 | K38 | 0.405405 | 0.797297 |
249 | LAQ | 0.405172 | 0.768293 |
250 | K2K | 0.40367 | 0.875 |
251 | 7C5 | 0.403509 | 0.789474 |
252 | 7MC | 0.403361 | 0.75 |
253 | K3K | 0.401786 | 0.797297 |
254 | KOY | 0.401709 | 0.847222 |
255 | NWZ | 0.4 | 0.861111 |
256 | 4UU | 0.4 | 0.75 |
This union binding pocket(no: 1) in the query (biounit: 4mcc.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4mcc.bio1) has 31 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |