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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 10 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 5DDZ | - | ASP ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
2 | 4MX5 | ic50 = 28 uM | 5MX | C17 H17 N7 O4 | c1ccc(cc1).... |
3 | 4HV7 | ic50 = 300 uM | 19J | C11 H11 N7 O5 | c1c(nc2c(n.... |
4 | 3PX8 | ic50 = 230 uM | JP2 | C7 H5 N5 O3 | c1c(nc2c(n.... |
5 | 5GU4 | Kd = 3.4 uM | ASP ASP MET GLY PHE GLY LEU PHE ASP | n/a | n/a |
6 | 1BR6 | Ki = 0.6 mM | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
7 | 4ESI | ic50 = 70 uM | 0RB | C10 H9 N9 O2 | c1c([nH]nn.... |
8 | 4HV3 | ic50 = 115 uM | 19L | C21 H20 N8 O6 | c1ccc2c(c1.... |
9 | 1BR5 | Ki > 2 mM | NEO | C9 H11 N5 O4 | c1c(nc2c(n.... |
10 | 3EJ5 | ic50 = 0.27 mM | EJ5 | C14 H15 N3 O4 | c1cc(ccc1C.... |
11 | 4MX1 | ic50 = 209 uM | 1MX | C16 H16 N8 O3 | c1ccc(cc1).... |
12 | 3PX9 | ic50 = 380 uM | JP3 | C12 H10 N6 O3 | c1cc(oc1)C.... |
13 | 4HUO | ic50 = 20 uM | RS8 | C18 H17 N7 O5 | c1ccc(cc1).... |
14 | 2P8N | Kd = 0.7 mM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
15 | 1J1M | - | GLC GLC | n/a | n/a |
16 | 4Q2V | - | 0XE | C21 H18 O11 | c1ccc(cc1).... |
17 | 6URY | ic50 = 400 uM | R6T | C14 H9 N O2 | c1ccc2c(c1.... |
18 | 4HUP | ic50 = 15 uM | 19M | C27 H26 N8 O6 | c1ccc(cc1).... |
19 | 1IFS | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
20 | 1IFU | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
21 | 3HIO | - | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
22 | 6URX | ic50 = 181 uM | JMG | C11 H8 O2 S | c1ccc(cc1).... |
23 | 2PJO | Kd = 900 mM | NMU | C2 H6 N2 O | CNC(=O)N |
24 | 2R3D | Kd = 1.4 M | ACM | C2 H5 N O | CC(=O)N |
25 | 6URW | ic50 = 32 uM | R7T | C12 H10 O2 S | c1cc(sc1)C.... |
26 | 6LOZ | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
27 | 6LP0 | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
28 | 6LOY | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
29 | 1MRH | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
30 | 6LOQ | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
31 | 6LOV | - | 4UO | C10 H12 N4 O6 | c1nc2c(n1[.... |
32 | 1MRG | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
33 | 6LOR | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
34 | 3KU0 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
35 | 2QET | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
36 | 1LPC | - | CMP | C10 H12 N5 O6 P | c1nc(c2c(n.... |
37 | 1GIU | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
38 | 1MRK | - | FMC | C10 H13 N5 O4 | c1nc2c(c(n.... |
39 | 1QD2 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
40 | 1TCS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
41 | 1MRJ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
42 | 1NLI | Kd = 260 uM | ADE | C5 H5 N5 | c1[nH]c2c(.... |
43 | 1GIS | - | DA | C10 H14 N5 O6 P | c1nc(c2c(n.... |
44 | 1AHB | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
45 | 1AHA | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
46 | 3N1N | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
47 | 3V2K | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
48 | 3RL9 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
49 | 3SJ6 | - | RIP | C5 H10 O5 | C1[C@H]([C.... |
50 | 3U6Z | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
51 | 1J1S | - | FMP | C10 H14 N5 O7 P | c1nc2c(c(n.... |
52 | 1D6A | - | GUN | C5 H5 N5 O | c1[nH]c2c(.... |
53 | 1QCJ | - | APT | C14 H13 N6 O3 | c1cc(ccc1C.... |
54 | 1QCI | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
55 | 3LE7 | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
56 | 5Z3J | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
57 | 5Z3I | - | ADE | C5 H5 N5 | c1[nH]c2c(.... |
58 | 3HIW | Ki = 3.9 nM | C2X | C51 H72 N21 O29 P5 | CO[C@@H]1[.... |
59 | 3HIV | Ki = 7.5 nM | TXN | C37 H52 N15 O20 P3 | CO[C@@H]1[.... |
60 | 3HIT | Ki = 6.4 nM | DYN | C30 H47 N10 O17 P3 | CO[C@@H]1[.... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HAE | 1.0000 |
2 | 2A1 | 1.0000 |
3 | GOA | 1.0000 |
4 | GLY | 1.0000 |
5 | AGU | 1.0000 |
6 | ATO | 1.0000 |
7 | F3V | 1.0000 |
8 | FAH | 1.0000 |
9 | GLV | 1.0000 |
10 | HVB | 1.0000 |
11 | PPI | 1.0000 |
12 | AKR | 1.0000 |
13 | NHY | 1.0000 |
14 | 1BP | 1.0000 |
15 | ALA | 0.9999 |
16 | F50 | 0.9989 |
17 | NIE | 0.9985 |
18 | R3W | 0.9981 |
19 | 61G | 0.9934 |
20 | TSZ | 0.9884 |
21 | TCV | 0.9807 |
22 | BRP | 0.9748 |
23 | BXA | 0.9740 |
24 | PXO | 0.9724 |
25 | CP2 | 0.9694 |
26 | GOL | 0.9691 |
27 | BUA | 0.9629 |
28 | MEU | 0.9581 |
29 | 1MZ | 0.9578 |
30 | 2A3 | 0.9577 |
31 | 4MZ | 0.9573 |
32 | MR3 | 0.9572 |
33 | 5MP | 0.9567 |
34 | 3MT | 0.9564 |
35 | 2MZ | 0.9559 |
36 | HOW | 0.9555 |
37 | SAR | 0.9541 |
38 | 2AI | 0.9537 |
39 | 3TR | 0.9533 |
40 | 3GR | 0.9532 |
41 | JZ6 | 0.9531 |
42 | MZY | 0.9523 |
43 | 5KX | 0.9518 |
44 | ACT | 0.9507 |
45 | AXO | 0.9495 |
46 | PYM | 0.9494 |
47 | PYR | 0.9488 |
48 | BYZ | 0.9488 |
49 | 1CB | 0.9488 |
50 | CRD | 0.9485 |
51 | ACM | 0.9481 |
52 | OXL | 0.9473 |
53 | LAC | 0.9471 |
54 | OXM | 0.9465 |
55 | AMT | 0.9464 |
56 | ABA | 0.9463 |
57 | BAL | 0.9462 |
58 | SEY | 0.9460 |
59 | BMD | 0.9459 |
60 | ES3 | 0.9456 |
61 | 2HA | 0.9454 |
62 | DAL | 0.9452 |
63 | HGY | 0.9445 |
64 | 3OH | 0.9442 |
65 | 2OP | 0.9437 |
66 | BUO | 0.9435 |
67 | EGD | 0.9433 |
68 | NIS | 0.9423 |
69 | 9A4 | 0.9420 |
70 | PYZ | 0.9413 |
71 | OXD | 0.9413 |
72 | BAQ | 0.9410 |
73 | 5Y9 | 0.9408 |
74 | GBL | 0.9384 |
75 | CYS | 0.9378 |
76 | AOA | 0.9368 |
77 | NAK | 0.9350 |
78 | ETF | 0.9331 |
79 | AF3 | 0.9322 |
80 | BUB | 0.9310 |
81 | SLP | 0.9290 |
82 | MTG | 0.9289 |
83 | EDO | 0.9282 |
84 | ATQ | 0.9280 |
85 | BU4 | 0.9274 |
86 | 6SP | 0.9260 |
87 | 3ZS | 0.9254 |
88 | 3BB | 0.9254 |
89 | NOE | 0.9253 |
90 | BUQ | 0.9252 |
91 | ITU | 0.9236 |
92 | TRI | 0.9230 |
93 | HBS | 0.9204 |
94 | OSM | 0.9197 |
95 | HBR | 0.9191 |
96 | ALQ | 0.9188 |
97 | PZO | 0.9186 |
98 | KCS | 0.9184 |
99 | BRJ | 0.9181 |
100 | MZ0 | 0.9177 |
101 | QPT | 0.9175 |
102 | IMD | 0.9166 |
103 | NVI | 0.9164 |
104 | D2P | 0.9163 |
105 | GXV | 0.9161 |
106 | VSO | 0.9159 |
107 | 3CL | 0.9146 |
108 | HUH | 0.9146 |
109 | ALF | 0.9143 |
110 | XIX | 0.9135 |
111 | HYN | 0.9132 |
112 | TF4 | 0.9104 |
113 | DCE | 0.9095 |
114 | 3BR | 0.9086 |
115 | MSF | 0.9084 |
116 | TAN | 0.9082 |
117 | BEF | 0.9080 |
118 | IPA | 0.9080 |
119 | CNH | 0.9074 |
120 | MTD | 0.9065 |
121 | 78T | 0.9060 |
122 | 2PO | 0.9050 |
123 | DXX | 0.9038 |
124 | 2KT | 0.9037 |
125 | J3K | 0.9037 |
126 | 25T | 0.9022 |
127 | KG7 | 0.9022 |
128 | 24T | 0.9010 |
129 | HIU | 0.9005 |
130 | 3PY | 0.8995 |
131 | HSW | 0.8980 |
132 | SER | 0.8974 |
133 | TB0 | 0.8971 |
134 | DSN | 0.8968 |
135 | B20 | 0.8954 |
136 | 1AC | 0.8954 |
137 | MMZ | 0.8949 |
138 | P1R | 0.8946 |
139 | HV2 | 0.8945 |
140 | E60 | 0.8945 |
141 | DMG | 0.8945 |
142 | CHT | 0.8944 |
143 | BXO | 0.8943 |
144 | DGY | 0.8942 |
145 | CEJ | 0.8941 |
146 | ISU | 0.8940 |
147 | 1DH | 0.8933 |
148 | BVG | 0.8933 |
149 | 9A7 | 0.8930 |
150 | XAP | 0.8927 |
151 | MMQ | 0.8927 |
152 | CYH | 0.8922 |
153 | 3AP | 0.8922 |
154 | 13D | 0.8921 |
155 | 9PO | 0.8914 |
156 | V1L | 0.8914 |
157 | 0PY | 0.8906 |
158 | A2Q | 0.8905 |
159 | HSL | 0.8899 |
160 | BNZ | 0.8898 |
161 | MBN | 0.8895 |
162 | HRZ | 0.8892 |
163 | LGA | 0.8888 |
164 | PHZ | 0.8888 |
165 | 4AP | 0.8888 |
166 | HVK | 0.8887 |
167 | DTI | 0.8887 |
168 | 2AP | 0.8887 |
169 | MLI | 0.8885 |
170 | IPH | 0.8881 |
171 | DE2 | 0.8878 |
172 | 8FH | 0.8872 |
173 | WOT | 0.8871 |
174 | 7EX | 0.8868 |
175 | PIH | 0.8844 |
176 | VN4 | 0.8838 |
177 | FW5 | 0.8838 |
178 | MB3 | 0.8836 |
179 | HHN | 0.8835 |
180 | MLA | 0.8834 |
181 | GXE | 0.8833 |
182 | 8CL | 0.8830 |
183 | PUT | 0.8822 |
184 | BVC | 0.8820 |
185 | 03S | 0.8815 |
186 | 2IM | 0.8809 |
187 | 4AX | 0.8800 |
188 | ETX | 0.8790 |
189 | 1SP | 0.8785 |
190 | HVQ | 0.8780 |
191 | DSS | 0.8777 |
192 | 03W | 0.8775 |
193 | HLT | 0.8770 |
194 | KSW | 0.8761 |
195 | 2EZ | 0.8757 |
196 | HUI | 0.8756 |
197 | HGW | 0.8755 |
198 | TTO | 0.8754 |
199 | FJO | 0.8754 |
200 | XPO | 0.8747 |
201 | PRI | 0.8745 |
202 | DMI | 0.8740 |
203 | 3HL | 0.8739 |
204 | ETM | 0.8735 |
205 | TAU | 0.8733 |
206 | SMB | 0.8729 |
207 | DBB | 0.8729 |
208 | 93B | 0.8720 |
209 | L60 | 0.8720 |
210 | AAE | 0.8713 |
211 | DCY | 0.8710 |
212 | 0CL | 0.8710 |
213 | A3B | 0.8700 |
214 | 8X3 | 0.8700 |
215 | BTL | 0.8683 |
216 | P2D | 0.8659 |
217 | 3HR | 0.8659 |
218 | 39J | 0.8656 |
219 | COM | 0.8652 |
220 | 2RA | 0.8647 |
221 | TAY | 0.8629 |
222 | 9SB | 0.8619 |
223 | IVA | 0.8615 |
224 | C2N | 0.8608 |
225 | 2HE | 0.8572 |
226 | POA | 0.8572 |
227 | PE9 | 0.8558 |
228 | P7I | 0.8553 |
229 | EFS | 0.8524 |