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 43 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 (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 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 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
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: 92
This union binding pocket(no: 1) in the query (biounit: 3fei.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N1X 8HH 0.002823 0.45896 None
2 1N13 AG2 0.01979 0.41481 None
3 1X8D RNS 0.02041 0.41159 None
4 1N9L FMN 0.006877 0.40748 None
5 4ORM 2V6 0.01326 0.41786 1.49813
6 4ORM ORO 0.01326 0.41786 1.49813
7 4ORM FMN 0.01326 0.41786 1.49813
8 1LQY BB2 0.007576 0.40905 2.17391
9 1TV5 N8E 0.004866 0.44988 2.24719
10 4MRP GSH 0.03616 0.41078 2.24719
11 4JD3 PLM 0.006223 0.41974 2.62172
12 4JD3 COA 0.006452 0.41717 2.62172
13 4TO8 FLC 0.01633 0.42373 2.99625
14 2PNC CLU 0.03032 0.40579 3.37079
15 5IR4 ZPE 0.01242 0.40473 3.37079
16 1N6B DMZ 0.01185 0.40369 3.37079
17 3QCP FAD 0.001905 0.42113 3.74532
18 3HP9 CF1 0.02229 0.41139 3.74532
19 4MNS 2AX 0.005251 0.42567 3.77358
20 1TMX HGX 0.004918 0.4072 4.11985
21 4JGP PYR 0.01291 0.42264 4.14747
22 5B4B LP5 0.003432 0.41505 4.43548
23 3IX9 MTX 0.008291 0.40728 4.73684
24 1LNX URI 0.03151 0.40502 4.93827
25 1A05 IPM 0.02557 0.40893 5.24345
26 4V3I ASP LEU THR ARG PRO 0.004411 0.45162 5.44747
27 2JHP GUN 0.006283 0.44229 5.61798
28 4YV5 SVR 0.01789 0.43163 5.7377
29 3LLI FAD 0.004649 0.40671 6.13027
30 4URN NOV 0.009927 0.4279 6.22222
31 4HBM 0Y7 0.007365 0.4132 6.66667
32 2BYC FMN 0.01499 0.40611 7.29927
33 5LX9 OLB 0.008449 0.41419 7.49064
34 1YMT DR9 0.001528 0.42818 7.72358
35 5J32 IPM 0.02524 0.40952 7.86517
36 5AHS COA 0.01587 0.40128 7.86517
37 3BPX SAL 0.03557 0.40003 8.10811
38 4LWU 20U 0.00113 0.45525 8.23529
39 4OAS 2SW 0.001185 0.45428 8.33333
40 3RY9 1CA 0.0009916 0.44873 8.4
41 1SR7 MOF 0.000434 0.45546 8.49421
42 5UFS 1TA 0.002825 0.41403 8.87097
43 4M73 SAH 0.01017 0.40358 8.98876
44 2HI4 BHF 0.01139 0.40105 8.98876
45 2Q1H AS4 0.001504 0.43653 9.2
46 5V4R MGT 0.02786 0.40695 9.25926
47 3LA3 2FT 0.0303 0.40347 9.46502
48 1NHZ 486 0.001915 0.42812 9.73783
49 3B6C SDN 0.002445 0.45949 10.2564
50 2XMY CDK 0.02388 0.40546 11.236
51 2BJ4 OHT 0.001009 0.4401 11.9048
52 4LSJ LSJ 0.002487 0.4054 12.0155
53 2Q2Y ADP 0.03524 0.40371 12.3596
54 2Q2Y MKR 0.03524 0.40371 12.3596
55 3W54 RNB 0.004597 0.4188 12.7341
56 5AAV GW5 0.00004732 0.5224 13.0952
57 3V49 PK0 0.001411 0.4248 13.1579
58 2QQD AG2 0.02619 0.40591 13.253
59 2QE4 JJ3 0.0002564 0.48664 13.3065
60 3KP6 SAL 0.03053 0.41244 14.5695
61 4QJR PIZ 0.005922 0.4009 23.0769
62 1YUC EPH 0.004524 0.4072 25.098
63 5UNJ RJW 0.004739 0.422 26.1224
64 5L7G 6QE 0.0005674 0.43493 26.5918
65 4UDB CV7 0.0006644 0.43098 26.5918
66 1NRL SRL 0.0001804 0.44566 32
67 3VRV YSD 0.001902 0.44519 34.8315
68 5APK 76E 0.002584 0.41873 37.3585
69 5DXE EST 0.0002971 0.48245 38.4615
70 5HYR EST 0.0003453 0.41194 38.4615
71 5NTW 98N 0.001159 0.43614 38.5214
72 4S15 4D8 0.006982 0.40076 38.6719
73 3KFC 61X 0.0005281 0.45332 39.1304
74 1N83 CLR 0.004828 0.403 39.2593
75 3FAL LO2 0.001333 0.43501 39.8496
76 5IXK 6EW 0.005791 0.40741 39.9123
77 5E7V M7E 0.003968 0.41242 40
78 4ZOM 4Q3 0.00169 0.46358 40.4444
79 1DKF OLA 0.01626 0.40077 41.2017
80 3OLL EST 0.000617 0.40943 42.1053
81 4MGA 27L 0.0003473 0.5126 46.1538
82 2YJD YJD 0.0002372 0.48169 46.1538
83 4MG9 27K 0.004775 0.44441 46.1538
84 4MG7 27H 0.001554 0.43997 46.1538
85 2QZO KN1 0.001256 0.43997 46.1538
86 4MGB XDH 0.002176 0.4334 46.1538
87 4POJ 2VP 0.001302 0.42449 46.1538
88 5LGA 6VH 0.002949 0.42431 46.1538
89 4MGD 27N 0.0003481 0.41347 46.1538
90 2QA8 GEN 0.0003745 0.40893 46.1538
91 4MG8 27J 0.000561 0.40459 46.1538
92 4TUZ 36J 0.0004814 0.40226 46.1538
93 5APJ 76E 0.0002782 0.46046 50
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