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Receptor
PDB id Resolution Class Description Source Keywords
3FEI 2.4 Å EC: 2.3.1.48 DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARA/G AGONISTS HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATORDNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER
Ref.: DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARALPHA/GAMMA AGONISTS CHEMMEDCHEM V. 4 951 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTM A:1;
Valid;
none;
ic50 = 0.02 uM
431.932 C22 H22 Cl N O4 S CCO[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FEI 2.4 Å EC: 2.3.1.48 DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARA/G AGONISTS HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES ACTIVATORDNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER
Ref.: DESIGN AND BIOLOGICAL EVALUATION OF NOVEL, BALANCED DUAL PPARALPHA/GAMMA AGONISTS CHEMMEDCHEM V. 4 951 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 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](....
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: CTM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CTM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FEI; Ligand: CTM; Similar sites found with APoc: 254
This union binding pocket(no: 1) in the query (biounit: 3fei.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5N1X 8HH None
3 1MT1 AG2 None
4 3KO0 TFP None
5 5Y02 HBX None
6 1N13 AG2 None
7 4XQM MAN None
8 4ZGM 32M None
9 2YLD CMO None
10 5OF1 SAL None
11 1X8D RNS None
12 1N9L FMN None
13 2HFN FMN None
14 2QQC AG2 None
15 4RJD TFP None
16 4DOL PLM 1.38249
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.49813
18 4ORM 2V6 1.49813
19 4ORM ORO 1.49813
20 4ORM FMN 1.49813
21 1TIQ COA 1.66667
22 3X01 AMP 1.87266
23 2O3Z AI7 1.87266
24 6DIO CIT 1.87266
25 1LQY BB2 2.17391
26 2GWH PCI 2.24719
27 3NB0 G6P 2.24719
28 1EWF PC1 2.24719
29 4MRP GSH 2.24719
30 1TV5 N8E 2.24719
31 3P9T TCL 2.28311
32 3AQT RCO 2.44898
33 5OLK DTP 2.62172
34 4JD3 PLM 2.62172
35 4JD3 COA 2.62172
36 2HZL PYR 2.62172
37 4OKD GLC GLC GLC 2.62172
38 2BP1 FLC 2.62172
39 5Z3I ADE 2.64151
40 1NF8 BOG 2.89855
41 5F5R ANP 2.94118
42 1ZED PNP 2.99625
43 4TO8 FLC 2.99625
44 5B0I BOG 2.99625
45 5FPN KYD 2.99625
46 3ZLR X0B 3.16456
47 5TVI O8N 3.26087
48 1E4I NFG 3.37079
49 1RJW ETF 3.37079
50 1N6B DMZ 3.37079
51 2PNC CLU 3.37079
52 5VLC HSO 3.37079
53 4I67 G G G RPC 3.44828
54 4WQ2 3SU 3.46821
55 3TDC 0EU 3.74532
56 3QCP FAD 3.74532
57 5AZC PGT 3.74532
58 3HP9 CF1 3.74532
59 5OSW DIU 3.74532
60 2YIV NBN 3.74532
61 4MNS 2AX 3.77358
62 5UGW GSH 4
63 1TMX HGX 4.11985
64 4JGP PYR 4.14747
65 3ROE THM 4.15094
66 5MTE BB2 4.37956
67 5B4B LP5 4.43548
68 6CB2 OLC 4.49438
69 3V1S 0LH 4.49438
70 2WH8 II2 4.49438
71 5MBC FMN 4.49438
72 2OWZ CIT 4.49438
73 4IHL 1F5 4.68085
74 3IX9 MTX 4.73684
75 2AK3 AMP 4.86726
76 1GZ4 FUM 4.86891
77 2RH1 CLR 4.86891
78 6MPT C30 4.86891
79 3HYW DCQ 4.86891
80 5EY0 GTP 4.86891
81 1LNX URI 4.93827
82 1S8G DAO 4.95868
83 1L0I PSR 5.12821
84 2BHW NEX 5.17241
85 5C1M OLC 5.24345
86 1A05 IPM 5.24345
87 2YPO PHE 5.24345
88 5ZQ4 AMP 5.24345
89 2Z7I 742 5.24345
90 1N8V BDD 5.35714
91 4V3I ASP LEU THR ARG PRO 5.44747
92 2JHP GUN 5.61798
93 4LY9 1YY 5.61798
94 4LY9 S6P 5.61798
95 3OGN 3OG 5.64516
96 4DE3 DN8 5.70342
97 4YV5 SVR 5.7377
98 2V92 ATP 5.74713
99 2V92 AMP 5.74713
100 1YRX FMN 5.78512
101 5N17 8FK 5.7971
102 2XN5 FUN 5.99251
103 6BMS POV 5.99251
104 2HFK E4H 5.99251
105 2QS8 MET 5.99251
106 2XEM SSV 6
107 3LLI FAD 6.13027
108 1DTL BEP 6.21118
109 4URN NOV 6.22222
110 4IA6 EIC 6.36704
111 5IM3 DTP 6.36704
112 5FH7 5XL 6.45161
113 1PZO CBT 6.46388
114 2ALG DAO 6.52174
115 1R6N 434 6.63507
116 4HBM 0Y7 6.66667
117 5N53 8NB 6.66667
118 6BR8 6OU 6.74603
119 6BR8 PGV 6.74603
120 4WGF HX2 6.82927
121 2BCG GER 7.11611
122 5V3Y 5V8 7.11611
123 2BYC FMN 7.29927
124 5LWY OLB 7.49064
125 5EE7 5MV 7.49064
126 5LX9 OLB 7.49064
127 4NB5 2JT 7.60234
128 4WT2 3UD 7.61905
129 4OGN 2U5 7.61905
130 4XCP PLM 7.64706
131 1YMT DR9 7.72358
132 5MWY YNU 7.86517
133 5J32 IPM 7.86517
134 5AHS COA 7.86517
135 4J26 EST 7.91667
136 4J24 EST 7.91667
137 3BPX SAL 8.10811
138 4LWU 20U 8.23529
139 4G86 BNT 8.2397
140 4F06 PHB 8.2397
141 5CX6 CDP 8.2397
142 1ZPD CIT 8.2397
143 5E58 CPZ 8.2397
144 1NU4 MLA 8.24742
145 4OAS 2SW 8.33333
146 6C0B PAM 8.33333
147 4RYV ZEA 8.3871
148 3RY9 1CA 8.4
149 3KJQ B94 8.42105
150 1SR7 MOF 8.49421
151 4OAR 2S0 8.52713
152 3FXU TSU 8.61423
153 5CHR 4NC 8.75912
154 5UFS 1TA 8.87097
155 2VWA PTY 8.91089
156 5IUY BOG 8.98876
157 4M73 SAH 8.98876
158 4M73 M72 8.98876
159 2HI4 BHF 8.98876
160 2Q1H AS4 9.2
161 5V4R MGT 9.25926
162 3E70 GDP 9.3633
163 1RV1 IMZ 9.41177
164 3LA3 2FT 9.46502
165 1NHZ 486 9.73783
166 1MID LAP 9.89011
167 3B6C SDN 10.2564
168 5KAU RHQ 10.303
169 2Y69 CHD 10.3093
170 4YSX E23 10.4869
171 1X0P FAD 10.4895
172 4OGQ 7PH 10.6145
173 4OGQ UMQ 10.6145
174 4OGQ SQD 10.6145
175 4OGQ 1O2 10.6145
176 4OGQ 2WD 10.6145
177 5UC1 486 10.8108
178 6D5L FW7 10.8614
179 6D5M FW4 10.8614
180 6D5J FV4 10.8614
181 2XMY CDK 11.236
182 5EW9 5VC 11.236
183 4V1F BQ1 11.6279
184 2BJ4 OHT 11.9048
185 2O1V ADP 11.985
186 3RMK BML 12.0482
187 2Q2Y MKR 12.3596
188 2Q2Y ADP 12.3596
189 3W54 RNB 12.7341
190 3CXH SMA 13.0137
191 5AAV GW5 13.0952
192 3V49 PK0 13.1579
193 4MA7 P2Z 13.1579
194 2QQD AG2 13.253
195 2QE4 JJ3 13.3065
196 3ANY 2A3 13.308
197 5W97 CHD 13.5593
198 5Z84 CHD 13.5593
199 5ZCO CHD 13.5593
200 5ZCO TGL 13.5593
201 3KP6 SAL 14.5695
202 5KK4 44E 14.5833
203 1XVB 3BR 14.9813
204 4F4S EFO 17.1053
205 5C9J DAO 19.1919
206 5LXT GTP 19.8502
207 4QJR PIZ 23.0769
208 1YUC EPH 25.098
209 5UNJ RJW 26.1224
210 5L7G 6QE 26.5918
211 4UDB CV7 26.5918
212 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 26.5918
213 1NRL SRL 32
214 3KPE TM3 35.8974
215 1DB1 VDX 35.9073
216 5X8Q 82R 36.4341
217 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 36.9565
218 3FS1 MYR 36.9565
219 5APK 76E 37.3585
220 5HYR EST 38.4615
221 5DXE EST 38.4615
222 5WGQ EST 38.4615
223 5DXG EST 38.4615
224 5DX3 EST 38.4615
225 5N26 CPT 38.4615
226 5NM7 GLY 38.4615
227 5NTW 98N 38.5214
228 4S15 4D8 38.6719
229 3KFC 61X 39.1304
230 1N83 CLR 39.2593
231 3FAL LO2 39.8496
232 3FAL REA 39.8496
233 5IXK 6EW 39.9123
234 5E7V M7E 40
235 5NTP 98E 40.3361
236 1DKF OLA 41.2017
237 3OLL EST 42.1053
238 6A5Y 9R0 43.75
239 6A5Y 9CR 43.75
240 4MGD 27N 46.1538
241 4MGA 27L 46.1538
242 4MG8 27J 46.1538
243 4TV1 36M 46.1538
244 4MG7 27H 46.1538
245 2QZO KN1 46.1538
246 4MGB XDH 46.1538
247 2YJD YJD 46.1538
248 2E2R 2OH 46.1538
249 2QA8 GEN 46.1538
250 4EIL FOL 46.1538
251 3G5N PB2 46.1538
252 4TUZ 36J 46.1538
253 5NI5 8YB 46.6667
254 3KMZ EQO 47.3684
255 6ESN BWE 50
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