Receptor
PDB id Resolution Class Description Source Keywords
3SP9 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURAL BASIS FOR ILOPROST AS A DUAL PPARALPHA/DELTA AGON HOMO SAPIENS NUCLEAR RECEPTOR LBD NUCLEAR RECEPTOR FOLD LIGAND BINDINGTRANSCRIPTION DRUG BINDING TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR ILOPROST AS A DUAL PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR ALPHA/DELTA AGONIST J.BIOL.CHEM. V. 286 31473 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IL2 A:901;
B:901;
Valid;
Valid;
none;
none;
submit data
360.487 C22 H32 O4 CC#CC...
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: IL2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IL2 1 1
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
APoc FAQ
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