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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 28 families. | |||||
1 | 6OIP | - | MLS | C18 H15 F N2 O3 S | Cc1cccc(c1.... |
2 | 6BA4 | - | ACO | C23 H38 N7 O17 P3 S | CC(=O)SCCN.... |
3 | 6OIQ | - | MLV | C19 H15 F N2 O3 S | c1ccc(cc1).... |
4 | 6OIO | - | ML7 | C19 H16 N2 O3 S | c1ccc(cc1).... |
5 | 6BA2 | - | 7KM | C20 H17 F N2 O3 S | Cc1cc(cc(c.... |
6 | 6OIN | - | MQJ | C17 H13 F N2 O3 S | c1ccc2cc(c.... |
7 | 6CT2 | - | FCV | C18 H13 F2 N3 O3 S | c1ccc(c(c1.... |
8 | 6OIR | - | MNJ | C19 H15 F N2 O3 S | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 20 families. | |||||
1 | 1MJB | - | ACO | C23 H38 N7 O17 P3 S | CC(=O)SCCN.... |
2 | 1FY7 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
3 | 1MJ9 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
4 | 3TO9 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
5 | 3TO7 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
6 | 1MJA | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
7 | 6OIP | - | MLS | C18 H15 F N2 O3 S | Cc1cccc(c1.... |
8 | 6BA4 | - | ACO | C23 H38 N7 O17 P3 S | CC(=O)SCCN.... |
9 | 6OIQ | - | MLV | C19 H15 F N2 O3 S | c1ccc(cc1).... |
10 | 6OIO | - | ML7 | C19 H16 N2 O3 S | c1ccc(cc1).... |
11 | 6BA2 | - | 7KM | C20 H17 F N2 O3 S | Cc1cc(cc(c.... |
12 | 6OIN | - | MQJ | C17 H13 F N2 O3 S | c1ccc2cc(c.... |
13 | 6CT2 | - | FCV | C18 H13 F2 N3 O3 S | c1ccc(c(c1.... |
14 | 6OIR | - | MNJ | C19 H15 F N2 O3 S | c1ccc(cc1).... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ACO | 1 | 1 |
2 | 3KK | 0.9 | 0.988636 |
3 | COS | 0.898305 | 0.944444 |
4 | CAO | 0.898305 | 0.934066 |
5 | 2MC | 0.893443 | 0.945652 |
6 | OXK | 0.892562 | 0.966292 |
7 | MC4 | 0.887097 | 0.935484 |
8 | CO6 | 0.885246 | 0.988636 |
9 | 1VU | 0.885246 | 0.977528 |
10 | CAA | 0.879032 | 0.977273 |
11 | SOP | 0.877049 | 0.966292 |
12 | MLC | 0.870968 | 0.966292 |
13 | BCO | 0.870968 | 0.966292 |
14 | 1HE | 0.870968 | 0.966667 |
15 | 3HC | 0.870968 | 0.977273 |
16 | IVC | 0.870968 | 0.977273 |
17 | FYN | 0.868852 | 0.965909 |
18 | KFV | 0.865079 | 0.90625 |
19 | MCA | 0.864 | 0.977528 |
20 | COO | 0.864 | 0.966292 |
21 | COK | 0.861789 | 0.944444 |
22 | SCA | 0.857143 | 0.966292 |
23 | YXS | 0.857143 | 0.896907 |
24 | YXR | 0.857143 | 0.896907 |
25 | 0T1 | 0.857143 | 0.94382 |
26 | COA | 0.857143 | 0.965909 |
27 | DCA | 0.855932 | 0.94382 |
28 | CMC | 0.854839 | 0.944444 |
29 | 30N | 0.85124 | 0.885417 |
30 | 1GZ | 0.850394 | 0.955556 |
31 | COW | 0.850394 | 0.955556 |
32 | BYC | 0.850394 | 0.966292 |
33 | IRC | 0.850394 | 0.977273 |
34 | HGG | 0.850394 | 0.966292 |
35 | FAQ | 0.84375 | 0.966292 |
36 | BCA | 0.84375 | 0.955556 |
37 | 2CP | 0.84252 | 0.955556 |
38 | A1S | 0.84127 | 0.966292 |
39 | ETB | 0.840336 | 0.932584 |
40 | GRA | 0.837209 | 0.966292 |
41 | HXC | 0.837209 | 0.988764 |
42 | AMX | 0.836066 | 0.954545 |
43 | TGC | 0.830769 | 0.955556 |
44 | CMX | 0.829268 | 0.94382 |
45 | SCO | 0.829268 | 0.94382 |
46 | CO8 | 0.824427 | 0.988764 |
47 | 2NE | 0.824427 | 0.945055 |
48 | 1CZ | 0.824427 | 0.955556 |
49 | FAM | 0.822581 | 0.923077 |
50 | FCX | 0.822581 | 0.913043 |
51 | 3CP | 0.821705 | 0.944444 |
52 | COF | 0.821705 | 0.923913 |
53 | 2KQ | 0.821705 | 0.988764 |
54 | ST9 | 0.818182 | 0.988764 |
55 | UCC | 0.818182 | 0.988764 |
56 | MFK | 0.818182 | 0.988764 |
57 | MYA | 0.818182 | 0.988764 |
58 | 5F9 | 0.818182 | 0.988764 |
59 | DCC | 0.818182 | 0.988764 |
60 | HAX | 0.816 | 0.923077 |
61 | 4CA | 0.815385 | 0.934066 |
62 | 7L1 | 0.814516 | 1 |
63 | CS8 | 0.80597 | 0.977778 |
64 | WCA | 0.80597 | 0.945055 |
65 | SCD | 0.804688 | 0.94382 |
66 | CA6 | 0.80315 | 0.896907 |
67 | MCD | 0.80315 | 0.966292 |
68 | YZS | 0.80315 | 0.896907 |
69 | KGP | 0.80315 | 0.896907 |
70 | 4KX | 0.8 | 0.934783 |
71 | HDC | 0.8 | 0.988764 |
72 | KGJ | 0.79845 | 0.885417 |
73 | CIC | 0.796992 | 0.944444 |
74 | NMX | 0.796875 | 0.875 |
75 | MRS | 0.794118 | 0.988764 |
76 | MRR | 0.794118 | 0.988764 |
77 | 0FQ | 0.791045 | 0.944444 |
78 | 4CO | 0.791045 | 0.934066 |
79 | CAJ | 0.790698 | 0.944444 |
80 | YNC | 0.788321 | 0.955556 |
81 | J5H | 0.788321 | 0.966292 |
82 | DAK | 0.788321 | 0.934783 |
83 | 01A | 0.785185 | 0.904255 |
84 | 0ET | 0.785185 | 0.966667 |
85 | 8Z2 | 0.782609 | 0.977778 |
86 | HFQ | 0.781022 | 0.923913 |
87 | KGA | 0.780303 | 0.876289 |
88 | 1CV | 0.779412 | 0.966292 |
89 | YE1 | 0.778626 | 0.933333 |
90 | SO5 | 0.778626 | 0.887755 |
91 | LCV | 0.778626 | 0.887755 |
92 | NHM | 0.773723 | 0.966667 |
93 | UOQ | 0.773723 | 0.966667 |
94 | NHW | 0.773723 | 0.966667 |
95 | CA8 | 0.766917 | 0.877551 |
96 | F8G | 0.762238 | 0.946237 |
97 | 1HA | 0.760563 | 0.945055 |
98 | NHQ | 0.746479 | 0.955056 |
99 | S0N | 0.744526 | 0.923077 |
100 | CCQ | 0.744526 | 0.945652 |
101 | 01K | 0.743056 | 0.966292 |
102 | COT | 0.737931 | 0.944444 |
103 | CA3 | 0.727891 | 0.944444 |
104 | UCA | 0.721854 | 0.988764 |
105 | CO7 | 0.713235 | 0.966292 |
106 | CA5 | 0.703947 | 0.904255 |
107 | 93P | 0.699346 | 0.934066 |
108 | COD | 0.692913 | 0.954545 |
109 | N9V | 0.671329 | 0.913043 |
110 | 93M | 0.666667 | 0.934066 |
111 | 4BN | 0.656627 | 0.946237 |
112 | 5TW | 0.656627 | 0.946237 |
113 | OXT | 0.634731 | 0.946237 |
114 | COA FLC | 0.632353 | 0.932584 |
115 | HMG | 0.62585 | 0.933333 |
116 | PLM COA | 0.61745 | 0.955556 |
117 | COA PLM | 0.61745 | 0.955556 |
118 | JBT | 0.609195 | 0.926316 |
119 | BSJ | 0.594118 | 0.913979 |
120 | PAP | 0.577586 | 0.784091 |
121 | ASP ASP ASP ILE CMC NH2 | 0.557576 | 0.902174 |
122 | PPS | 0.53719 | 0.729167 |
123 | 191 | 0.532895 | 0.877551 |
124 | SFC | 0.53125 | 0.966667 |
125 | RFC | 0.53125 | 0.966667 |
126 | A3P | 0.525862 | 0.772727 |
127 | ACE SER ASP ALY THR NH2 COA | 0.511111 | 0.923077 |
128 | 0WD | 0.503497 | 0.763441 |
129 | PTJ | 0.462687 | 0.842697 |
130 | 3AM | 0.461538 | 0.761364 |
131 | 3OD | 0.451852 | 0.797753 |
132 | A22 | 0.450382 | 0.786517 |
133 | PUA | 0.447368 | 0.793478 |
134 | A2D | 0.446281 | 0.775281 |
135 | PAJ | 0.443609 | 0.853933 |
136 | HQG | 0.442748 | 0.786517 |
137 | SAP | 0.440945 | 0.8 |
138 | AGS | 0.440945 | 0.8 |
139 | ATR | 0.440945 | 0.772727 |
140 | OAD | 0.437037 | 0.797753 |
141 | 9BG | 0.436242 | 0.763441 |
142 | ADP | 0.435484 | 0.795455 |
143 | A2R | 0.431818 | 0.786517 |
144 | 8LE | 0.430769 | 0.820225 |
145 | BA3 | 0.427419 | 0.775281 |
146 | 9X8 | 0.426471 | 0.8 |
147 | NA7 | 0.426471 | 0.829545 |
148 | ATP | 0.425197 | 0.795455 |
149 | HEJ | 0.425197 | 0.795455 |
150 | B4P | 0.424 | 0.775281 |
151 | AP5 | 0.424 | 0.775281 |
152 | ADQ | 0.422222 | 0.777778 |
153 | 5FA | 0.421875 | 0.795455 |
154 | AR6 | 0.421875 | 0.775281 |
155 | APR | 0.421875 | 0.775281 |
156 | 2A5 | 0.421875 | 0.818182 |
157 | AQP | 0.421875 | 0.795455 |
158 | 48N | 0.42069 | 0.802198 |
159 | AN2 | 0.420635 | 0.786517 |
160 | FYA | 0.42029 | 0.786517 |
161 | 8LQ | 0.41791 | 0.808989 |
162 | M33 | 0.417323 | 0.786517 |
163 | SRP | 0.413534 | 0.808989 |
164 | ANP | 0.412214 | 0.777778 |
165 | YLB | 0.412162 | 0.877778 |
166 | FA5 | 0.411348 | 0.788889 |
167 | YLP | 0.410959 | 0.877778 |
168 | ME8 | 0.410072 | 0.835165 |
169 | AT4 | 0.409449 | 0.808989 |
170 | APU | 0.409396 | 0.76087 |
171 | 5AL | 0.409091 | 0.786517 |
172 | 7D3 | 0.408 | 0.766667 |
173 | NJP | 0.407895 | 0.78022 |
174 | F2R | 0.407895 | 0.836957 |
175 | AD9 | 0.407692 | 0.777778 |
176 | 25L | 0.407143 | 0.786517 |
177 | CA0 | 0.40625 | 0.777778 |
178 | 7D4 | 0.40625 | 0.766667 |
179 | ATF | 0.406015 | 0.769231 |
180 | A A A | 0.405797 | 0.786517 |
181 | A2P | 0.404762 | 0.761364 |
182 | 9ZA | 0.404412 | 0.791209 |
183 | 8QN | 0.404412 | 0.786517 |
184 | 9ZD | 0.404412 | 0.791209 |
185 | LAQ | 0.40411 | 0.815217 |
186 | NDP | 0.403974 | 0.763441 |
187 | KG4 | 0.403101 | 0.777778 |
188 | ACP | 0.403101 | 0.797753 |
189 | 8LH | 0.402985 | 0.808989 |
190 | ACQ | 0.401515 | 0.797753 |
191 | YAP | 0.401408 | 0.78022 |
192 | ATP A | 0.401408 | 0.744444 |
193 | ATP A A A | 0.401408 | 0.744444 |
194 | 1ZZ | 0.4 | 0.855556 |
195 | PAX | 0.4 | 0.768421 |
196 | TXA | 0.4 | 0.788889 |
197 | NB8 | 0.4 | 0.782609 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 7L1 | 1 | 1 |
2 | CO7 | 0.856 | 0.966292 |
3 | ACO | 0.814516 | 1 |
4 | 3KK | 0.732824 | 0.988636 |
5 | 2MC | 0.729323 | 0.945652 |
6 | CAO | 0.728682 | 0.934066 |
7 | COS | 0.728682 | 0.944444 |
8 | OXK | 0.727273 | 0.966292 |
9 | MC4 | 0.725926 | 0.935484 |
10 | IVC | 0.723881 | 0.977273 |
11 | 1VU | 0.721804 | 0.977528 |
12 | CO6 | 0.721804 | 0.988636 |
13 | CAA | 0.718518 | 0.977273 |
14 | SOP | 0.714286 | 0.966292 |
15 | BCO | 0.711111 | 0.966292 |
16 | 1HE | 0.711111 | 0.966667 |
17 | 3HC | 0.711111 | 0.977273 |
18 | MLC | 0.711111 | 0.966292 |
19 | KFV | 0.708029 | 0.90625 |
20 | FYN | 0.706767 | 0.965909 |
21 | COO | 0.705882 | 0.966292 |
22 | MCA | 0.705882 | 0.977528 |
23 | COK | 0.701493 | 0.944444 |
24 | YXS | 0.70073 | 0.896907 |
25 | YXR | 0.70073 | 0.896907 |
26 | SCA | 0.70073 | 0.966292 |
27 | CMC | 0.696296 | 0.944444 |
28 | BYC | 0.695652 | 0.966292 |
29 | 1GZ | 0.695652 | 0.955556 |
30 | COW | 0.695652 | 0.955556 |
31 | IRC | 0.695652 | 0.977273 |
32 | HGG | 0.695652 | 0.966292 |
33 | 0T1 | 0.692308 | 0.94382 |
34 | COA | 0.692308 | 0.965909 |
35 | FAQ | 0.690647 | 0.966292 |
36 | BCA | 0.690647 | 0.955556 |
37 | DCA | 0.689922 | 0.94382 |
38 | 30N | 0.689394 | 0.885417 |
39 | 2CP | 0.688406 | 0.955556 |
40 | 1CZ | 0.687943 | 0.955556 |
41 | CO8 | 0.687943 | 0.988764 |
42 | A1S | 0.686131 | 0.966292 |
43 | HXC | 0.685714 | 0.988764 |
44 | GRA | 0.685714 | 0.966292 |
45 | COD | 0.685039 | 0.954545 |
46 | MFK | 0.683099 | 0.988764 |
47 | 5F9 | 0.683099 | 0.988764 |
48 | UCC | 0.683099 | 0.988764 |
49 | MYA | 0.683099 | 0.988764 |
50 | ST9 | 0.683099 | 0.988764 |
51 | DCC | 0.683099 | 0.988764 |
52 | TGC | 0.680851 | 0.955556 |
53 | ETB | 0.676923 | 0.932584 |
54 | AMX | 0.676692 | 0.954545 |
55 | 2NE | 0.676056 | 0.945055 |
56 | CMX | 0.671642 | 0.94382 |
57 | SCO | 0.671642 | 0.94382 |
58 | 3CP | 0.671429 | 0.944444 |
59 | 2KQ | 0.671429 | 0.988764 |
60 | COF | 0.671429 | 0.923913 |
61 | HDC | 0.668966 | 0.988764 |
62 | FCX | 0.666667 | 0.913043 |
63 | FAM | 0.666667 | 0.923077 |
64 | 4CA | 0.666667 | 0.934066 |
65 | MRS | 0.664384 | 0.988764 |
66 | MRR | 0.664384 | 0.988764 |
67 | CA6 | 0.664234 | 0.896907 |
68 | WCA | 0.662069 | 0.945055 |
69 | CS8 | 0.662069 | 0.977778 |
70 | HAX | 0.661765 | 0.923077 |
71 | DAK | 0.659864 | 0.934783 |
72 | J5H | 0.659864 | 0.966292 |
73 | YNC | 0.659864 | 0.955556 |
74 | NHW | 0.657534 | 0.966667 |
75 | UOQ | 0.657534 | 0.966667 |
76 | 4KX | 0.657534 | 0.934783 |
77 | NHM | 0.657534 | 0.966667 |
78 | 8Z2 | 0.655405 | 0.977778 |
79 | 0ET | 0.655172 | 0.966667 |
80 | SCD | 0.654676 | 0.94382 |
81 | HFQ | 0.653061 | 0.923913 |
82 | CIC | 0.652778 | 0.944444 |
83 | YZS | 0.652174 | 0.896907 |
84 | MCD | 0.652174 | 0.966292 |
85 | KGP | 0.652174 | 0.896907 |
86 | KGJ | 0.65 | 0.885417 |
87 | 0FQ | 0.648276 | 0.944444 |
88 | 4CO | 0.648276 | 0.934066 |
89 | NMX | 0.647482 | 0.875 |
90 | 01A | 0.643836 | 0.904255 |
91 | CAJ | 0.642857 | 0.944444 |
92 | 1CV | 0.639456 | 0.966292 |
93 | CA8 | 0.636364 | 0.877551 |
94 | KGA | 0.636364 | 0.876289 |
95 | LCV | 0.633803 | 0.887755 |
96 | YE1 | 0.633803 | 0.933333 |
97 | SO5 | 0.633803 | 0.887755 |
98 | F8G | 0.62987 | 0.946237 |
99 | 1HA | 0.627451 | 0.945055 |
100 | S0N | 0.619048 | 0.923077 |
101 | NHQ | 0.614379 | 0.955056 |
102 | 01K | 0.612903 | 0.966292 |
103 | COT | 0.608974 | 0.944444 |
104 | CCQ | 0.608108 | 0.945652 |
105 | CA3 | 0.601266 | 0.944444 |
106 | UCA | 0.598765 | 0.988764 |
107 | CA5 | 0.582822 | 0.904255 |
108 | ATR | 0.582609 | 0.772727 |
109 | 93P | 0.579268 | 0.934066 |
110 | A2R | 0.566667 | 0.786517 |
111 | A22 | 0.561983 | 0.786517 |
112 | NA7 | 0.556452 | 0.829545 |
113 | 93M | 0.552941 | 0.934066 |
114 | 5TW | 0.548023 | 0.946237 |
115 | 4BN | 0.548023 | 0.946237 |
116 | N9V | 0.545455 | 0.913043 |
117 | PLM COA | 0.538462 | 0.955556 |
118 | COA PLM | 0.538462 | 0.955556 |
119 | OXT | 0.536723 | 0.946237 |
120 | HMG | 0.535484 | 0.933333 |
121 | COA FLC | 0.534722 | 0.932584 |
122 | A2P | 0.530435 | 0.761364 |
123 | JBT | 0.516304 | 0.926316 |
124 | NDP | 0.507143 | 0.763441 |
125 | TXP | 0.503546 | 0.802198 |
126 | ODP | 0.5 | 0.755319 |
127 | NJP | 0.5 | 0.78022 |
128 | RFC | 0.496933 | 0.966667 |
129 | SFC | 0.496933 | 0.966667 |
130 | 191 | 0.496774 | 0.877551 |
131 | NPW | 0.496454 | 0.795699 |
132 | NZQ | 0.492958 | 0.774194 |
133 | BSJ | 0.491713 | 0.913979 |
134 | XNP | 0.486111 | 0.765957 |
135 | 25L | 0.484848 | 0.786517 |
136 | ASP ASP ASP ILE CMC NH2 | 0.479769 | 0.902174 |
137 | 25A | 0.472868 | 0.775281 |
138 | 2AM | 0.469565 | 0.772727 |
139 | 1DG | 0.467105 | 0.763441 |
140 | DG1 | 0.467105 | 0.763441 |
141 | NA0 | 0.464052 | 0.788889 |
142 | PTJ | 0.455224 | 0.842697 |
143 | NAP | 0.441558 | 0.777778 |
144 | ACE SER ASP ALY THR NH2 COA | 0.441489 | 0.923077 |
145 | OAD | 0.440298 | 0.797753 |
146 | A2D | 0.438017 | 0.775281 |
147 | HQG | 0.435115 | 0.786517 |
148 | PAP | 0.433071 | 0.784091 |
149 | AGS | 0.433071 | 0.8 |
150 | SAP | 0.433071 | 0.8 |
151 | 9X8 | 0.42963 | 0.8 |
152 | TAP | 0.429487 | 0.771739 |
153 | ADP | 0.427419 | 0.795455 |
154 | PAJ | 0.425373 | 0.853933 |
155 | 2A5 | 0.425197 | 0.818182 |
156 | 3OD | 0.423358 | 0.797753 |
157 | 8LE | 0.423077 | 0.820225 |
158 | OVE | 0.421488 | 0.786517 |
159 | BA3 | 0.419355 | 0.775281 |
160 | ATP | 0.417323 | 0.795455 |
161 | HEJ | 0.417323 | 0.795455 |
162 | 0WD | 0.417219 | 0.763441 |
163 | AP5 | 0.416 | 0.775281 |
164 | B4P | 0.416 | 0.775281 |
165 | ADQ | 0.414815 | 0.777778 |
166 | 5FA | 0.414062 | 0.795455 |
167 | AQP | 0.414062 | 0.795455 |
168 | APR | 0.414062 | 0.775281 |
169 | AR6 | 0.414062 | 0.775281 |
170 | 48N | 0.413793 | 0.802198 |
171 | AN2 | 0.412698 | 0.786517 |
172 | M33 | 0.409449 | 0.786517 |
173 | PO4 PO4 A A A A PO4 | 0.408759 | 0.722222 |
174 | OMR | 0.408163 | 0.866667 |
175 | V3L | 0.40458 | 0.775281 |
176 | BIS | 0.402878 | 0.791209 |
177 | FYA | 0.402878 | 0.786517 |
178 | AT4 | 0.401575 | 0.808989 |
179 | 5AL | 0.401515 | 0.786517 |
180 | PPS | 0.401515 | 0.729167 |
181 | F2R | 0.401316 | 0.836957 |
182 | AD9 | 0.4 | 0.777778 |
183 | 8LQ | 0.4 | 0.808989 |
184 | 7D3 | 0.4 | 0.766667 |