Receptor
PDB id Resolution Class Description Source Keywords
3G9E 2.3 Å EC: 2.3.1.48 ALEGLITAAR. A NEW. POTENT, AND BALANCED DUAL PPARA/G AGONIST FOR THE TREATMENT OF TYPE II DIABETES HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATORALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: ALEGLITAZAR, A NEW, POTENT, AND BALANCED DUAL PPARALPHA/GAMMA AGONIST FOR THE TREATMENT OF TYPE II DIABETES. BIOORG.MED.CHEM.LETT. V. 19 2468 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RO7 A:1;
Valid;
none;
ic50 = 0.019 uM
437.508 C24 H23 N O5 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G9E 2.3 Å EC: 2.3.1.48 ALEGLITAAR. A NEW. POTENT, AND BALANCED DUAL PPARA/G AGONIST FOR THE TREATMENT OF TYPE II DIABETES HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATORALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO-ONCOGENETRANSFERASE UBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: ALEGLITAZAR, A NEW, POTENT, AND BALANCED DUAL PPARALPHA/GAMMA AGONIST FOR THE TREATMENT OF TYPE II DIABETES. BIOORG.MED.CHEM.LETT. V. 19 2468 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3G9E ic50 = 0.019 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 2FVJ - RO0 C33 H38 N2 O5 COc1ccccc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3G9E ic50 = 0.019 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 2FVJ - RO0 C33 H38 N2 O5 COc1ccccc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3G9E ic50 = 0.019 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 2FVJ - RO0 C33 H38 N2 O5 COc1ccccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RO7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RO7 1 1
2 544 0.4 0.734375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G9E; Ligand: RO7; Similar sites found: 256
This union binding pocket(no: 1) in the query (biounit: 3g9e.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WOR 2AN 0.0001705 0.54318 None
2 5TVI MYR 0.005149 0.49342 None
3 5KZV HCD 0.01622 0.42409 None
4 1UVC STE 0.002218 0.4164 None
5 5N8V KZZ 0.02768 0.41184 None
6 4UYG 73B 0.03681 0.40834 None
7 4K55 H6P 0.04276 0.40759 None
8 3KYQ DPV 0.04351 0.40521 None
9 1FX8 BOG 0.03895 0.40697 0.738007
10 1XZC PMB 0.004602 0.40651 0.934579
11 1TMX HGX 0.00972 0.40676 1.10701
12 4DR9 BB2 0.02409 0.40406 1.5625
13 1S8G DAO 0.0258 0.406 1.65289
14 4JP3 CIT 0.01645 0.41582 1.67364
15 4IEH 1E9 0.002963 0.42299 1.77515
16 5B25 4QJ 0.008713 0.422 1.84502
17 4OKD GLC GLC GLC 0.04189 0.40955 1.84502
18 4D4U FUC GAL NAG 0.03606 0.40575 1.84502
19 5K53 STE 0.006947 0.41633 1.9084
20 3L1N PLM 0.006851 0.44862 2.06186
21 3G5K BB2 0.01143 0.41995 2.18579
22 1W55 GPP 0.005993 0.49644 2.21402
23 5VRH OLB 0.001988 0.48081 2.21402
24 4IA6 EIC 0.03073 0.4185 2.21402
25 5FPN KYD 0.03883 0.40284 2.21402
26 5D1R 56S 0.03187 0.40136 2.51046
27 3B6C SDN 0.003863 0.46197 2.5641
28 2Q8H TF4 0.02339 0.43183 2.58303
29 1XMY ROL 0.01383 0.42773 2.58303
30 4RW3 DKA 0.02643 0.41561 2.58303
31 3SQP 3J8 0.03763 0.41018 2.58303
32 1UBY DMA 0.02048 0.40104 2.58303
33 3IX9 MTX 0.009644 0.4164 2.63158
34 2IDO TMP 0.02681 0.41916 2.68817
35 3QKD HI0 0.00511 0.41008 2.76243
36 3LA3 2FT 0.009021 0.44343 2.88066
37 2O1V ADP 0.004523 0.44838 2.95203
38 2XN5 FUN 0.0102 0.43033 2.95203
39 3ZQE DXC 0.03334 0.4057 2.95203
40 3QCP FAD 0.005642 0.40555 2.95203
41 3RDE OYP 0.01109 0.40423 2.95203
42 4KCF AKM 0.01011 0.40036 2.95203
43 4QVX 3CQ 0.01326 0.4037 2.99401
44 5K52 OCD 0.005494 0.41768 3.01887
45 4XPL ACO 0.01103 0.41366 3.06748
46 3IA4 MTX 0.02669 0.40525 3.08642
47 4P3H 25G 0.01169 0.40924 3.10881
48 2XHK AKG 0.01246 0.43464 3.15315
49 5KD8 TNR 0.03345 0.41144 3.22004
50 4UYF 73B 0.004793 0.45695 3.24675
51 2YDW WSH 0.003432 0.45449 3.26797
52 3R9V DXC 0.003186 0.42466 3.32103
53 3A23 GAL 0.03076 0.41342 3.32103
54 5MUA GAL 0.04062 0.403 3.32103
55 4B1V LAB 0.03841 0.40066 3.32103
56 3TW1 AHN 0.04858 0.40471 3.37553
57 4WGF HX2 0.00486 0.44897 3.41463
58 4RC8 STE 0.01119 0.40121 3.6036
59 1KTG AMP 0.03499 0.41491 3.62319
60 5B4B LP5 0.0004289 0.44137 3.62903
61 5DCH 1YO 0.04615 0.40629 3.64583
62 5CHR 4NC 0.04709 0.40478 3.64964
63 3TDC 0EU 0.007206 0.46413 3.69004
64 5V3Y 5V8 0.002796 0.45903 3.69004
65 5CQG 55C 0.02525 0.42545 3.69004
66 3W54 RNB 0.008465 0.41905 3.69004
67 2GMH UQ5 0.007879 0.40782 3.69004
68 4NKW PLO 0.01303 0.40708 3.69004
69 5EE7 5MV 0.04816 0.40603 3.69004
70 5XJN 88L 0.02919 0.40329 3.69004
71 3EE4 MYR 0.009048 0.40813 3.71517
72 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.003529 0.4727 3.76569
73 5JWM 6ON 0.01559 0.425 3.84615
74 4V3I ASP LEU THR ARG PRO 0.01105 0.44305 3.89105
75 4DOO DAO 0.02563 0.40273 3.90244
76 4URN NOV 0.0124 0.43477 4
77 1XZ3 ICF 0.009586 0.43619 4.02299
78 3B99 U51 0.009168 0.42855 4.05904
79 1ZPD CIT 0.01522 0.4277 4.05904
80 1KPG 16A 0.01767 0.40405 4.05904
81 2FDW D3G 0.04492 0.40067 4.05904
82 4MLN ODV 0.04954 0.40212 4.08163
83 1CM0 COA 0.02047 0.40754 4.16667
84 5KAU RHQ 0.009111 0.41422 4.24242
85 2HHP FLC 0.00002376 0.58875 4.42804
86 5LX9 OLB 0.002882 0.44916 4.42804
87 5AHS COA 0.01127 0.42026 4.42804
88 3ZJX BOG 0.03077 0.41216 4.42804
89 5KOD IAC 0.02763 0.40694 4.42804
90 4ETZ C2E 0.03628 0.40561 4.42804
91 1EYQ NAR 0.006147 0.4462 4.5045
92 2PR5 FMN 0.004023 0.43049 4.54545
93 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.01571 0.40974 4.60526
94 5VOM 9GY 0.003711 0.46291 4.69799
95 5EY0 GTP 0.03398 0.40342 4.74453
96 2X1E X1E 0.04241 0.40813 4.79705
97 4MRP GSH 0.03498 0.40195 4.79705
98 5I7Y 69G 0.009237 0.43252 4.9505
99 1TIQ COA 0.01228 0.41843 5
100 1I0B PEL 0.00656 0.45872 5.16605
101 2QJY UQ2 0.01184 0.43798 5.16605
102 1R0X ATP 0.04323 0.40155 5.16605
103 5A7C 5D4 0.02529 0.41167 5.30973
104 4JX1 CAH 0.04056 0.40859 5.30973
105 1R6N 434 0.04471 0.40425 5.6872
106 1X8D RNS 0.02034 0.42476 5.76923
107 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005221 0.46839 5.90406
108 3UNG ADP 0.02514 0.41862 5.90406
109 4Q86 AMP 0.01656 0.41206 5.90406
110 5EGH PC 0.0322 0.40463 5.90406
111 5V4R MGT 0.03488 0.42262 6.17284
112 4YFB PAC 0.02022 0.41133 6.27306
113 2PX6 DH9 0.01486 0.41089 6.27306
114 4RLT FSE 0.01471 0.41827 6.32911
115 4XCP PLM 0.03144 0.41581 6.47059
116 2RKN LP3 0.02 0.40803 6.49351
117 3VKX T3 0.03675 0.40531 6.51341
118 2VF7 ADP 0.02672 0.40523 6.64207
119 5UGW GSH 0.01133 0.4357 6.85714
120 3TL1 JRO 0.02287 0.42041 6.91824
121 1TV5 N8E 0.004848 0.45668 7.01107
122 4GCZ FMN 0.004437 0.42854 7.01107
123 4NB5 2JT 0.009255 0.41391 7.01754
124 1XQP 8HG 0.01172 0.42724 7.03125
125 4LWU 20U 0.003408 0.44561 7.05882
126 3O5N BR0 0.01406 0.42664 7.14286
127 3I6B KDO 0.01497 0.43036 7.22222
128 2XEM SSV 0.01971 0.41564 7.33333
129 4ZGM 32M 0.007813 0.43178 7.37705
130 3P7N FMN 0.00269 0.43849 7.38007
131 2W90 6PG 0.003679 0.41602 7.38007
132 2CHG ANP 0.00971 0.40678 7.52212
133 3VVY ET 0.00853 0.4008 7.73196
134 5G5W R8C 0.000004394 0.52769 7.74908
135 1NHZ 486 0.0002581 0.47188 7.74908
136 3V49 PK0 0.000702 0.44594 7.89474
137 4F4S EFO 0.01394 0.43202 7.89474
138 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 0.005273 0.40675 8
139 4LSJ LSJ 0.0002381 0.47761 8.13953
140 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.0006122 0.41515 8.16327
141 1M2Z DEX 0.00008405 0.50227 8.17121
142 1M2Z BOG 0.006362 0.45676 8.17121
143 4P6X HCY 0.00009372 0.40764 8.23529
144 4J26 EST 0.0001683 0.51506 8.33333
145 4J24 EST 0.0002706 0.50479 8.33333
146 3OLL EST 0.0001635 0.50432 8.33333
147 4P6W MOF 0.000228 0.47421 8.33333
148 2GBB CIT 0.02811 0.41555 8.33333
149 5TV6 PML 0.04092 0.40283 8.33333
150 3RY9 1CA 0.00008833 0.51154 8.4
151 5LWY OLB 0.00335 0.44598 8.41121
152 5L7G 6QE 0.00005279 0.5016 8.48709
153 4UDB CV7 0.00008935 0.48315 8.48709
154 1SR7 MOF 0.00009946 0.45912 8.49421
155 2QA8 GEN 0.0000759 0.52607 8.52713
156 2QZO KN1 0.000168 0.49355 8.52713
157 4OAR 2S0 0.0005316 0.46639 8.52713
158 4MGA 27L 0.00001612 0.59656 8.62745
159 4MGD 27N 0.00002636 0.54842 8.62745
160 4MG9 27K 0.0002343 0.52717 8.62745
161 4MG8 27J 0.00008514 0.52364 8.62745
162 4TUZ 36J 0.0001209 0.52221 8.62745
163 4MG7 27H 0.00007368 0.51521 8.62745
164 4MGB XDH 0.0003772 0.48214 8.62745
165 2BJ4 OHT 0.0001638 0.48929 8.73016
166 5AAV GW5 0.00002244 0.40162 8.73016
167 4TV1 36M 0.00001752 0.58746 8.76494
168 5CX6 CDP 0.004429 0.46212 8.85609
169 1YC4 43P 0.02036 0.41118 9.5941
170 4E2J MOF 0.00006345 0.49815 9.6
171 2Q1H AS4 0.000149 0.49592 9.6
172 3GN8 DEX 0.00006604 0.50696 9.63855
173 5UFS 1TA 0.00007778 0.49434 9.67742
174 1MT1 AG2 0.009558 0.44085 9.73451
175 1LQY BB2 0.007934 0.42037 9.78261
176 4G9N NGA 0.03599 0.41173 9.79021
177 3KO0 TFP 0.006739 0.45345 9.90099
178 1NF8 BOG 0.007324 0.45675 10.1449
179 4LO2 GAL BGC 0.01368 0.43554 10.2041
180 5OCA 9QZ 0.0002524 0.55244 10.3175
181 2CB8 MYA 0.01753 0.42932 10.3448
182 4HBM 0Y7 0.019 0.40576 10.8333
183 4BJX 73B 0.004125 0.46045 11.1111
184 4R38 RBF 0.005229 0.42188 11.4286
185 4FHT DHB 0.02737 0.41734 11.465
186 1T0S BML 0.009673 0.44143 11.6279
187 1S17 GNR 0.01843 0.40015 11.6667
188 1XVB 3BR 0.00222 0.46414 11.8081
189 4WUJ FMN 0.004305 0.42914 12.2449
190 1RL4 BRR 0.02443 0.41471 13.2979
191 1RL4 BL5 0.01505 0.40858 13.2979
192 4OAS 2SW 0.004928 0.43781 13.5417
193 1YRE COA 0.0196 0.40194 13.7056
194 2V5E SCR 0.04361 0.41188 13.8614
195 3DFR MTX 0.02304 0.40847 14.1975
196 4EXO PYR 0.02011 0.41139 14.3836
197 4YSX E23 0.003792 0.46241 15.9574
198 1Q3A NGH 0.04509 0.40058 16.9697
199 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.001884 0.41374 17
200 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.005584 0.40055 17.6471
201 3PMA SCR 0.01865 0.42856 20.6897
202 2VWA PTY 0.00866 0.44821 20.7921
203 5MWE TCE 0.01132 0.43688 22.8571
204 5LXB 7A9 0.04712 0.40489 23.5537
205 1FK5 OLA 0.004337 0.41903 23.6559
206 1YUC EPH 0.002786 0.41524 27.0588
207 5UNJ RJW 0.002536 0.44758 28.1633
208 1ZDU P3A 0.001437 0.42984 28.1633
209 2V0U FMN 0.01179 0.40908 30.137
210 5DJU FMN 0.01237 0.40505 30.3448
211 3GYT DL4 0.004631 0.41477 31.5574
212 3JZB 4HY 0.00181 0.41989 32.5843
213 1PZL MYR 0.001249 0.45789 33.3333
214 3FS1 MYR 0.000632 0.47635 34.3478
215 2R40 20E 0.00006616 0.48858 35.3383
216 5E7V M7E 0.00009845 0.46616 35.7934
217 5LGA 6VH 0.00006509 0.45491 35.7934
218 4Q0A 4OA 0.001634 0.44839 35.7934
219 3KFC 61X 0.000006321 0.50007 35.9684
220 4QJR PIZ 0.004095 0.41125 36.7347
221 1NRL SRL 0.0003685 0.47352 36.9004
222 1ZDT PEF 0.005926 0.40206 36.9295
223 3L0E G58 0.00001738 0.50374 37.1542
224 1N46 PFA 0.001553 0.42846 37.2093
225 1DB1 VDX 0.00002395 0.47197 37.4517
226 2LBD REA 0.0009786 0.43995 37.4532
227 3KMZ EQO 0.000471 0.44623 37.9699
228 2O4J VD4 0.0001343 0.46809 38.0074
229 3VRV YSD 0.00004359 0.41809 38.0074
230 1FBY REA 0.0004931 0.45597 38.0753
231 1XAP TTB 0.00223 0.43848 38.2022
232 5DXE EST 0.00007787 0.52552 38.4615
233 5HYR EST 0.00007948 0.52509 38.4615
234 5DXG EST 0.0002163 0.50964 38.4615
235 5DX3 EST 0.0002824 0.50387 38.4615
236 4M8E 29V 0.00002928 0.51263 38.5281
237 4POJ 2VP 0.000032 0.50623 38.5281
238 3FAL REA 0.00005454 0.53305 39.8496
239 3FAL LO2 0.00001098 0.49505 39.8496
240 5APJ 76E 0.000005034 0.51625 40.2256
241 3OKI OKI 0.000009862 0.4579 40.3433
242 5APK 76E 0.0000398 0.48529 40.3774
243 5NTW 98N 0.00002611 0.48466 40.4669
244 4WPF 3SN 0.00008635 0.49238 40.5303
245 5X8Q 82R 0.0000401 0.50674 40.6977
246 5K13 6Q7 0.001534 0.44206 41.0569
247 5GIC DLC 0.0007416 0.43214 41.2
248 5IXK 6EW 0.0009067 0.456 41.6667
249 1FCZ 156 0.0003648 0.46151 41.7021
250 4ZOM 4Q3 0.0002167 0.49849 42.2222
251 1DKF BMS 0.0003479 0.4663 42.9787
252 1DKF OLA 0.001501 0.46297 42.9787
253 1N4H REA 0.00003169 0.51115 45.5598
254 2YJD YJD 0.000037 0.53505 46.1538
255 4JMU 1ML 0.04828 0.40273 46.1538
256 1NQ7 ARL 0.0001564 0.49018 48.3607
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