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Receptor
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA PARTIAL AGONIST ACTIVATOR ALTSPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERTRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA J.MOL.BIOL. V. 386 1301 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:478;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
Z12 A:1;
 Valid;
 none;
 Ki = 10 nM
514.209 C21 H12 Cl4 N2 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA PARTIAL AGONIST ACTIVATOR ALTSPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERTRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA J.MOL.BIOL. V. 386 1301 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
2 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
3 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
4 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
5 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
6 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
7 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
8 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
9 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
10 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
12 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
13 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
4 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
5 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
6 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
7 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
4 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
5 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
6 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
7 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z12; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z12 1 1
2 7KK 0.650602 0.967213
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FUR; Ligand: Z12; Similar sites found with APoc: 345
This union binding pocket(no: 1) in the query (biounit: 3fur.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 3KPE TM3 None
3 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY None
4 4OWK NGA None
5 4WG0 CHD None
6 5N8V KZZ None
7 4UYG 73B None
8 4V1F BQ1 None
9 5WZU 7W3 None
10 1LNX URI None
11 1UVC STE None
12 5KZV HCD None
13 2ALG DAO None
14 1GXU 2HP None
15 2HJ3 FAD None
16 1OGX EQU None
17 6GD6 EVB None
18 3MEH THP None
19 2QZT PLM None
20 1FX8 BOG 0.735294
21 1Q2C COA 1.23457
22 6CB2 OLC 1.47059
23 3KC1 2T6 1.47059
24 5XJ7 87O 1.49254
25 4DR9 BB2 1.5625
26 6C28 WCA 1.6129
27 1S8G DAO 1.65289
28 6GL8 F3Q 1.74419
29 3AJ6 NGA 1.83824
30 4OKD GLC GLC GLC 1.83824
31 6DIO CIT 1.83824
32 6EYT NDG 1.83824
33 5MBC FMN 1.83824
34 4DE3 DN8 1.90114
35 5K53 STE 1.9084
36 2QES ADE 1.91571
37 2OFW ADX 1.92308
38 3PMD 11A 1.96078
39 3FIU POP 2.00803
40 3L1N PLM 2.06186
41 3G5K BB2 2.18579
42 4IA6 EIC 2.20588
43 6B21 C9V 2.20588
44 1CZA ADP 2.20588
45 3V1S 0LH 2.20588
46 3O01 DXC 2.20588
47 3TII ANP 2.20588
48 5NM7 GLY 2.25564
49 1TLG GAL 2.4
50 3B6C SDN 2.5641
51 2Q8G AZX 2.57353
52 3SQP 3J8 2.57353
53 1XMY ROL 2.57353
54 3HP9 CF1 2.57353
55 3NHB ADP 2.57353
56 1XM4 PIL 2.57353
57 1XMU ROF 2.57353
58 1UBY DMA 2.57353
59 5G57 6M5 2.57353
60 3IX9 MTX 2.63158
61 3W68 VIV 2.63158
62 5E5U MLI 2.65152
63 3QH2 3NM 2.71493
64 4TTQ ATP 2.7907
65 2RH1 CLR 2.94118
66 3RDE OYP 2.94118
67 2XN5 FUN 2.94118
68 5K0S 0OU 2.94118
69 1ML4 PAL 2.94118
70 4KCF AKM 2.94118
71 4MIX UD1 2.94118
72 4QO5 NAG 2.94118
73 3UIE ADX 3
74 5Z3I ADE 3.01887
75 3IA4 MTX 3.08642
76 4P3H 25G 3.10881
77 4ZGR NGA GAL 3.23887
78 4UYF 73B 3.24675
79 3AQT RCO 3.26531
80 2YDW WSH 3.26797
81 2D24 XYS XYS 3.30882
82 2ATJ BHO 3.30882
83 4WZ6 ATP 3.30882
84 5MUA GAL 3.30882
85 4OB6 S2T 3.30882
86 3EVF GTA 3.30882
87 5IM3 DTP 3.30882
88 3BLI PYR 3.30882
89 5VZ0 ADP 3.30882
90 4WGF HX2 3.41463
91 3U3U EAH 3.43348
92 4I67 G G G RPC 3.44828
93 4RC8 STE 3.6036
94 5B4B LP5 3.62903
95 5DCH 1YO 3.64583
96 3TDC 0EU 3.67647
97 1J78 OLA 3.67647
98 5V3Y 5V8 3.67647
99 5AZC PGT 3.67647
100 5CQG 55C 3.67647
101 4JZ8 CIT 3.67647
102 2XAU ADP 3.67647
103 4COL DTP 3.67647
104 3W54 RNB 3.67647
105 6F6E PLM 3.67647
106 2X24 X24 3.67647
107 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
108 4DOO DAO 3.90244
109 4URN NOV 4
110 3B99 U51 4.04412
111 2FDW D3G 4.04412
112 2P69 PLP 4.04412
113 1ZPD CIT 4.04412
114 2Q4X HMH 4.0724
115 2D5X L35 4.10959
116 5VJN IR8 4.27807
117 5X3R 7Y3 4.39024
118 3EWK FAD 4.40529
119 2HHP FLC 4.41176
120 5AHS COA 4.41176
121 3EE4 MYR 4.41176
122 3R9C ECL 4.41176
123 3LST SAH 4.41176
124 4AIG FLX 4.47761
125 6AYH C3G 4.47761
126 5VOM 9GY 4.69799
127 5EY0 GTP 4.74453
128 2BCG GER 4.77941
129 2GWH PCI 4.77941
130 3LXI CAM 4.77941
131 5FJJ MAN 4.77941
132 4W6Z ETF 4.77941
133 5OKL PAM 4.77941
134 3FXU TSU 4.77941
135 4KRG SAH 4.77941
136 4I6H 1C8 4.77941
137 4NV1 0FX 4.93827
138 3B5J 12D 4.93827
139 1YRX FMN 4.95868
140 1TIQ COA 5
141 2BYC FMN 5.10949
142 3X01 AMP 5.14706
143 2QJY UQ2 5.14706
144 1OLM VTQ 5.14706
145 1GNI OLA 5.14706
146 4OMJ 2TX 5.14706
147 1PK8 ATP 5.14706
148 5U5G NAP 5.14706
149 4NSQ COA 5.26316
150 5A7C 5D4 5.30973
151 3NBC LAT 5.40541
152 3T50 FMN 5.46875
153 5MF5 C2E 5.46875
154 3P9T TCL 5.47945
155 5IUY BOG 5.51471
156 3G58 988 5.51471
157 5OSW AE4 5.51471
158 4OCV NDG 5.51471
159 4LJ3 C2E 5.51471
160 1R6N 434 5.6872
161 1X8D RNS 5.76923
162 2GJ3 FAD 5.83333
163 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.88235
164 1YQT ADP 5.88235
165 5YV5 ADP 5.88235
166 1Z42 FMN 5.88235
167 2BHW NEX 6.03448
168 4KFU ACP 6.13208
169 6GG9 FMN 6.17284
170 5V4R MGT 6.17284
171 2PX6 DH9 6.25
172 4Z87 GDP 6.25
173 1XPJ TLA 6.34921
174 6C0B PAM 6.41026
175 4RYV ZEA 6.45161
176 4XCP PLM 6.47059
177 2RKN LP3 6.49351
178 6AYI C3G 6.53266
179 1H9G COA MYR 6.58436
180 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
181 3AJH BL3 6.85484
182 5UGW GSH 6.85714
183 1TV5 N8E 6.98529
184 2Z49 AMG 6.98529
185 1GJW GLC 6.98529
186 6D5H FV7 6.98529
187 1T36 ADP 6.98529
188 4U0S ADP 6.98529
189 1T36 U 6.98529
190 4NB5 2JT 7.01754
191 3I6B KDO 7.22222
192 5N17 8FK 7.24638
193 2XEM SSV 7.33333
194 6BR9 PGV 7.35294
195 4YVN EBS 7.35294
196 6BR9 6OU 7.35294
197 5V7P SAH 7.36842
198 2CHG ANP 7.52212
199 4OUJ LBT 7.72059
200 5UC4 83S 7.72727
201 4GFD 0YB 7.80488
202 4F4S EFO 7.89474
203 6BR8 6OU 7.93651
204 6BR8 PGV 7.93651
205 6BJO DUY 8
206 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
207 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 8
208 5C9J DAO 8.08081
209 3DBX PLM 8.08081
210 1CT9 GLN 8.08823
211 3T3Z 9PL 8.08823
212 5E70 RCD 8.08823
213 5CB8 ADX 8.12183
214 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
215 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
216 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 8.16327
217 5HCV 60R 8.17121
218 3BQD DAY 8.23529
219 2GBB CIT 8.33333
220 5TV6 PML 8.33333
221 5YZC 95C 8.51064
222 3GD8 GOL 8.52018
223 2QA8 GEN 8.52713
224 2QZO KN1 8.52713
225 3KJQ B94 8.53659
226 4JE7 BB2 8.62944
227 1XW6 GSH 8.7156
228 2BJ4 OHT 8.73016
229 5AAV GW5 8.73016
230 3UUA 0CZ 8.76494
231 3UUD EST 8.76494
232 3UU7 2OH 8.76494
233 5CX6 CDP 8.82353
234 4EIL FOL 8.82353
235 2QE4 JJ3 8.87097
236 4IHQ ADP 9.19118
237 3NB0 G6P 9.19118
238 4JLS 3ZE 9.21053
239 3GWL FAD 9.43396
240 1YC4 43P 9.55882
241 1MT1 AG2 9.73451
242 4G9N NGA 9.79021
243 1N8V BDD 9.82143
244 3KO0 TFP 9.90099
245 4PPF FLC 9.92647
246 5E13 5J9 9.93789
247 1NF8 BOG 10.1449
248 4LO2 GAL BGC 10.2041
249 5CHR 4NC 10.219
250 2EFX NFA 10.2941
251 4DC2 ADE 10.2941
252 4ZDJ UTP 10.2941
253 1NU4 MLA 10.3093
254 5OCA 9QZ 10.3175
255 6AP8 BNY 10.4089
256 4HBM 0Y7 10.8333
257 2PZE ATP 10.917
258 3SE5 ANP 10.9756
259 4J6W C 10.9756
260 5ZCO CHD 11.1111
261 5Z84 CHD 11.1111
262 4BJX 73B 11.1111
263 5ZCO PEK 11.1111
264 5Z84 PEK 11.1111
265 3F8C HT1 11.1111
266 5Z84 TGL 11.1111
267 2Y69 CHD 11.1111
268 2DYR TGL 11.1111
269 5ZCO TGL 11.1111
270 4R38 RBF 11.4286
271 1S17 GNR 11.6667
272 1XVB 3BR 11.7647
273 3KP6 SAL 11.9205
274 5W7B MYR 12.0567
275 1E4I NFG 12.1324
276 2P1C GG3 12.1324
277 4WUJ FMN 12.2449
278 2WG9 OCA 12.3077
279 3RV5 DXC 12.3596
280 4V1T ADP 12.5
281 2ZJ5 ADP 12.8676
282 2VWA PTY 12.8713
283 2ZQO NGA 13.0769
284 4G86 BNT 13.2353
285 1RL4 BL5 13.2979
286 5Y80 IRE 13.5135
287 4OAS 2SW 13.5417
288 4B7H NDP 13.6029
289 5OVV ACE ILE GLU SER THR GLU ILE 13.8211
290 1M48 FRG 14.2857
291 5XVH TLA 15.0735
292 1RV1 IMZ 15.2941
293 6BMS POV 15.4412
294 6F5U CQN 15.4762
295 1HBK MYR 15.7303
296 6CZI 38E 16.0714
297 2WKQ FMN 16.1765
298 1UUY PPI 16.7665
299 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 17
300 1G27 BB1 17.2619
301 1M2T ADE 17.3228
302 5X80 SAL 17.5
303 3GWN FAD 17.5439
304 3E2M E2M 17.8378
305 4OGQ SQD 21.6216
306 4OGQ 7PH 21.6216
307 4OGQ 2WM 21.6216
308 1MID LAP 21.978
309 5MWE TCE 22.8571
310 5NNT DPV 24.3243
311 1YOK P6L 26.9531
312 1YUC EPH 27.0588
313 5UNJ RJW 28.1633
314 5DJT FMN 30.3448
315 2VPE ALA ARG THR MLY GLN THR ALA 31.25
316 3GYT DL4 31.5574
317 1PZL MYR 33.3333
318 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 34.3478
319 4DK7 0KS 36.0324
320 4QJR PIZ 36.3265
321 1ZDT PEF 36.5145
322 3IPQ 965 36.7647
323 1NRL SRL 36.7647
324 1M13 HYF 36.7647
325 1YMT DR9 36.9919
326 1DB1 VDX 37.4517
327 2LBD REA 37.4532
328 3KMR EQN 37.9699
329 4DM8 REA 38.2022
330 4M8E 29V 38.5281
331 4POJ 2VP 38.5281
332 3BEJ MUF 39.0756
333 5NI5 8YB 39.3382
334 5X8Q 82R 39.5349
335 3DCT 064 39.5745
336 3OKI OKI 40.3433
337 4WPF 3SN 40.5303
338 3RUU 37G 40.6114
339 5ICK FEZ 40.6114
340 1FCZ 156 41.7021
341 4OIV XX9 42.0354
342 1DKF BMS 42.9787
343 1DKF OLA 42.9787
344 1N4H REA 45.5598
345 1NQ7 ARL 48.3607
346 1N83 CLR 50
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