Receptor
PDB id Resolution Class Description Source Keywords
5U45 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN PPARDELTA LIGAND-BINDING DOMAIN IN COMPLEXED WITH SPEC AGONIST 14 HOMO SAPIENS PPARDELTA LIGAND-BINDING DOMAIN AGONIST PROTEIN BINDING-ACOMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIGATION OF THE PEROX PROLIFERATOR-ACTIVATED RECEPTOR DELTA. PROC. NATL. ACAD. SCI. V. 114 E2563 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:503;
B:507;
B:506;
B:503;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
B7G A:501;
B:504;
B:501;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
278.342 C13 H26 O6 CCCCC...
7SY B:502;
A:502;
 Valid;
Valid;
 none;
none;
 submit data
475.551 C29 H30 F N O4 c1ccc...
PGO A:504;
B:505;
 Invalid;
Invalid;
 none;
none;
 submit data
76.094 C3 H8 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GZ9 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR DELTA (PPARD) IN COMPLEX WITH A FULL AGONIST HOMO SAPIENS PPAR PPAR DELTA TRANSCRIPTION NUCLEAR RECEPTOR FOLD TRANSCRIPTION REGULATION HORMONE GROWTH FACTOR RECEPTOR COMPLEX ACTIVATOR ALTERNATIVE SPLICING DNA-BINDING METAL-BINDING NUCLEUS RECEPTOR ZINC ZINC-FINGER
Ref.: IDENTIFICATION OF A PPARDELTA AGONIST WITH PARTIAL AGONISTIC ACTIVITY ON PPARGAMMA. BIOORG.MED.CHEM.LETT. V. 19 3550 2009
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
2 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
3 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
4 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
5 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
6 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
7 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
8 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
9 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
10 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
11 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
12 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
13 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
14 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
15 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
16 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
17 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
18 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
19 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
20 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
21 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
22 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
23 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
24 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
25 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
26 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
27 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
28 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
29 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
70% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
2 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
3 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
4 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
5 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
6 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
7 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
8 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
9 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
10 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
11 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
12 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
13 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
14 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
15 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
16 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
17 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
18 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
19 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
20 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
21 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
22 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
23 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
24 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
25 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
26 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
27 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
28 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
29 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
30 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
31 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
32 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
33 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
34 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
35 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
36 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
37 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
38 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
39 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
40 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
41 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
42 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
43 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
44 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
45 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
46 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
47 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
48 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
49 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
50 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
51 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
52 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
53 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
54 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
55 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
56 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
57 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
58 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
59 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
60 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
61 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
62 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
63 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
64 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
65 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
66 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
67 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
68 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
69 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
70 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
71 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
72 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
73 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
74 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
75 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
76 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
77 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
78 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
79 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
80 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
81 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
82 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
83 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
84 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
85 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
86 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
87 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
88 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
89 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
90 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
91 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
92 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
93 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
94 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
95 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
96 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
97 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
98 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
99 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
100 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
101 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
102 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
103 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
104 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
2 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
3 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
4 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
5 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
6 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
7 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
8 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
9 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
10 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
11 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
12 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
13 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
14 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
15 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
16 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
17 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
18 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
19 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
20 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
21 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
22 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
23 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
24 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
25 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
26 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
27 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
28 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
29 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
30 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
31 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
32 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
33 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
34 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
35 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
36 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
37 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
38 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
39 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
40 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
41 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
42 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
43 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
44 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
45 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
46 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
47 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
48 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
49 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
50 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
51 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
52 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
53 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
54 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
55 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
56 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
57 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
58 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
59 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
60 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
61 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
62 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
63 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
64 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7SY; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 7SY 1 1
2 7U1 0.804598 0.924528
3 7SM 0.760417 0.890909
4 7U4 0.734043 0.844828
5 7SS 0.731183 0.890909
6 7UA 0.708333 0.859649
7 7SV 0.701031 1
8 7U7 0.680412 0.859649
9 7TY 0.647059 0.827586
10 7TV 0.621359 0.827586
11 7UJ 0.561224 0.807018
12 7UY 0.5 0.741935
13 7V4 0.495327 0.754098
14 7UG 0.486486 0.779661
15 7UD 0.482143 0.793103
16 7V1 0.472222 0.754098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GZ9; Ligand: D32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3gz9.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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